diff --git a/.dockerignore b/.dockerignore
deleted file mode 100644
index 1d5f29dc..00000000
--- a/.dockerignore
+++ /dev/null
@@ -1,18 +0,0 @@
-# exclude all
-*
-
-# include things to copy
-!CMakeLists.txt
-!SetDefaults.cmake
-!src/
-!apps/
-!libs/
-!test/
-!examples/
-!etc/
-!cmake/
-
-# exclude generated code
-libs/micm-collection/configured_tags/*
-!libs/micm-collection/configured_tags/chapman/
-libs/micm-collection/configured_tags/chapman/output
diff --git a/.github/workflows/CI_Tests.yml b/.github/workflows/CI_Tests.yml
new file mode 100644
index 00000000..01bae148
--- /dev/null
+++ b/.github/workflows/CI_Tests.yml
@@ -0,0 +1,43 @@
+name: CI Tests
+
+on:
+ push:
+ branches:
+ - main
+ pull_request:
+ workflow_dispatch:
+
+jobs:
+ build:
+ continue-on-error: true
+ strategy:
+ matrix:
+ os: [ubuntu-latest, macos-latest, windows-latest]
+
+ runs-on: ${{ matrix.os }}
+ steps:
+
+ - uses: actions/checkout@v4
+ with:
+ submodules: recursive
+
+ - uses: actions/setup-python@v5
+ with:
+ python-version: '3.9'
+ cache: 'pip'
+
+ - name: Install dependencies
+ run: |
+ python -m pip install --upgrade pip
+ pip install -r requirements.txt
+
+ - name: Install this package
+ run: pip install -e .
+
+ - name: Run pytest
+ run: cd tests && pytest
+
+ - name: Run the smoke tests
+ run: |
+ music_box configFile=tests/configs/analytical_config/my_config.json outputDir=tests/configs/analytical_config
+
diff --git a/.github/workflows/gh_pages.yml b/.github/workflows/gh_pages.yml
new file mode 100644
index 00000000..0299aef2
--- /dev/null
+++ b/.github/workflows/gh_pages.yml
@@ -0,0 +1,132 @@
+# Build and deploy documentation to GitHub Pages
+name: GitHub Pages
+
+on:
+ push:
+ branches:
+ - main
+ pull_request:
+ workflow_dispatch:
+
+env:
+ DEFAULT_BRANCH: "release"
+
+jobs:
+ build-and-deploy:
+ name: Build and deploy to gh-pages
+ runs-on: ubuntu-latest
+ steps:
+ - uses: actions/checkout@v4
+ with:
+ fetch-depth: 0
+ lfs: true
+
+ - name: Debugging information
+ run: |
+ echo "github.ref:" ${{github.ref}}
+ echo "github.event_name:" ${{github.event_name}}
+ echo "github.head_ref:" ${{github.head_ref}}
+ echo "github.base_ref:" ${{github.base_ref}}
+ set -x
+ git rev-parse --abbrev-ref HEAD
+ git branch
+ git branch -a
+ git remote -v
+ python -V
+ pip list --not-required
+ pip list
+
+ # Clone and set up the old gh-pages branch
+ - name: Clone old gh-pages
+ if: ${{ github.event_name == 'push' }}
+ run: |
+ set -x
+ git fetch
+ ( git branch gh-pages remotes/origin/gh-pages && git clone . --branch=gh-pages _gh-pages/ ) || mkdir _gh-pages
+ rm -rf _gh-pages/.git/
+ mkdir -p _gh-pages/branch/
+
+ # If a push and default branch, copy build to _gh-pages/ as the "main"
+ # deployment.
+ - name: Build and copy documentation (default branch)
+ if: |
+ contains(github.event_name, 'push') &&
+ contains(github.ref, env.DEFAULT_BRANCH)
+ run: |
+ set -x
+ mkdir -p _build/html/versions
+
+ # create two copies of the documentation
+ # 1. the frozen version, represented as vX.X in the version switcher
+ docker build -t music_box -f docker/Dockerfile.docs .
+ id=$(docker create music_box)
+ docker cp $id:/build/docs/build/html tmpdocs
+ docker rm -v $id
+ version=$(sed -nr "s/^release = f'v(.+)\{suffix\}'.*$/\1/p" docs/source/conf.py)
+ mv tmpdocs _build/html/versions/${version}
+
+ # 2. stable, represented as vX.X (stable) in the version switcher
+ # edit conf.py to produce a version string that looks like vX.X (stable)
+ docker build -t music_box -f docker/Dockerfile.docs --build-arg SUFFIX=" (stable)" .
+ id=$(docker create music_box)
+ docker cp $id:/build/docs/build/html tmpdocs
+ docker rm -v $id
+ mv tmpdocs _build/html/versions/stable
+ # Delete everything under _gh-pages/ that is from the
+ # primary branch deployment. Excludes the other branches
+ # _gh-pages/branch-* paths, and not including
+ # _gh-pages itself.
+ find _gh-pages/ -mindepth 1 ! -path '_gh-pages/branch*' ! -path '_gh-pages/versions*' -delete
+ rsync -a _build/html/versions/stable/* _gh-pages/
+ mkdir -p _gh-pages/versions
+ rsync -a _build/html/versions/* _gh-pages/versions
+ # mv docs/switcher.json _gh-pages
+
+ # If a push and not on default branch, then copy the build to
+ # _gh-pages/branch/$brname (transforming '/' into '--')
+ - name: Build and copy documentation (branch)
+ if: |
+ contains(github.event_name, 'push') &&
+ !contains(github.ref, env.DEFAULT_BRANCH)
+ run: |
+ set -x
+ docker build -t music_box -f docker/Dockerfile.docs .
+ id=$(docker create music_box)
+ docker cp $id:/music-box/docs/build/html tmpdocs
+ docker rm -v $id
+ brname="${{github.ref}}"
+ brname="${brname##refs/heads/}"
+ brdir=${brname//\//--} # replace '/' with '--'
+ rm -rf _gh-pages/branch/${brdir}
+ rsync -a tmpdocs/ _gh-pages/branch/${brdir}
+
+ # Go through each branch in _gh-pages/branch/, if it's not a
+ # ref, then delete it.
+ - name: Delete old feature branches
+ if: ${{ github.event_name == 'push' }}
+ run: |
+ set -x
+ for brdir in `ls _gh-pages/branch/` ; do
+ brname=${brdir//--/\/} # replace '--' with '/'
+ if ! git show-ref remotes/origin/$brname ; then
+ echo "Removing $brdir"
+ rm -r _gh-pages/branch/$brdir/
+ fi
+ done
+
+ # Add the .nojekyll file
+ - name: nojekyll
+ if: ${{ github.event_name == 'push' }}
+ run: |
+ touch _gh-pages/.nojekyll
+
+ # Deploy
+ # https://github.com/peaceiris/actions-gh-pages
+ - name: Deploy
+ uses: peaceiris/actions-gh-pages@v3
+ if: ${{ github.event_name == 'push' }}
+ with:
+ publish_branch: gh-pages
+ github_token: ${{ secrets.GITHUB_TOKEN }}
+ publish_dir: _gh-pages/
+ force_orphan: true
\ No newline at end of file
diff --git a/.github/workflows/pep8_autoformat.yml b/.github/workflows/pep8_autoformat.yml
new file mode 100644
index 00000000..9b9e9fa2
--- /dev/null
+++ b/.github/workflows/pep8_autoformat.yml
@@ -0,0 +1,45 @@
+name: Pep8
+
+on:
+ push:
+ branches:
+ - main
+
+jobs:
+ autopep8:
+ runs-on: ubuntu-latest
+
+ steps:
+ - uses: actions/checkout@v4
+
+ - name: autopep8
+ uses: peter-evans/autopep8@v2
+ with:
+ args: --recursive --in-place --aggressive --aggressive .
+
+ - name: Check for changes
+ id: check-changes
+ run: git diff --exit-code
+ continue-on-error: true
+
+ - name: Commit and push changes
+ # a failue of this step means changes were detected
+ if: steps.check-changes.outcome != 'success'
+ run: |
+ git config --global user.name "GitHub Actions"
+ git config --global user.email "actions@github.com"
+ git commit -am "Auto-format code using Clang-Format" || echo "No changes to commit"
+
+ - name: Push changes to main-autopep8 branch
+ if: steps.check-changes.outcome != 'success'
+ run: git push origin HEAD:main-autopep8
+
+ - name: Create Pull Request
+ if: steps.check-changes.outcome != 'success'
+ uses: peter-evans/create-pull-request@v6
+ with:
+ token: ${{ secrets.GITHUB_TOKEN }}
+ commit-message: "Auto-format code using autopep8"
+ title: "Auto-format code by autopep8"
+ body: "This is an auto-generated PR with fixes by autopep8."
+ branch: main-autopep8
\ No newline at end of file
diff --git a/.github/workflows/publish-package.yml b/.github/workflows/publish-package.yml
index 61f30278..091e7c49 100644
--- a/.github/workflows/publish-package.yml
+++ b/.github/workflows/publish-package.yml
@@ -1,46 +1,49 @@
-name: Create and publish a Docker image
+name: Publish Python Package
on:
- push:
- branches: ['release']
- tags:
- - '*'
-
-env:
- REGISTRY: ghcr.io
- IMAGE_NAME: ${{ github.repository }}
+ workflow_dispatch:
+ release:
+ types:
+ - published
jobs:
- build-and-push-image:
+ build_sdist:
+ name: Build
runs-on: ubuntu-latest
+ steps:
+ - uses: actions/checkout@v4
+
+ - name: Build SDist and Wheel
+ run: pipx run build --sdist --wheel
+
+ - name: Check metadata
+ run: pipx run twine check dist/*
+
+ - uses: actions/upload-artifact@v4
+ with:
+ name: cibw-sdist
+ path: dist/*
+
+ upload_all:
+ name: Upload release
+ needs: [build_sdist]
+ runs-on: ubuntu-latest
+ environment:
+ name: pypi
+ url: https://pypi.org/p/acom_music_box
permissions:
- contents: read
- packages: write
+ id-token: write
steps:
- - name: Checkout repository
- uses: actions/checkout@v2
- with:
- submodules: recursive
-
- - name: Log in to the Container repository
- uses: docker/login-action@f054a8b539a109f9f41c372932f1ae047eff08c9
- with:
- registry: ${{ env.REGISTRY }}
- username: ${{ github.actor }}
- password: ${{ secrets.GITHUB_TOKEN }}
-
- - name: Extract metadata (tags, labels) for Docker
- id: meta
- uses: docker/metadata-action@98669ae865ea3cffbcbaa878cf57c20bbf1c6c38
- with:
- images: ${{ env.REGISTRY }}/${{ env.IMAGE_NAME }}
-
- - name: Build and push Docker image
- uses: docker/build-push-action@ad44023a93711e3deb337508980b4b5e9bcdc5dc
- with:
- context: .
- platforms: linux/amd64,linux/arm64,linux/arm
- push: true
- tags: ${{ steps.meta.outputs.tags }}
- labels: ${{ steps.meta.outputs.labels }}
\ No newline at end of file
+ - uses: actions/setup-python@v5
+ with:
+ python-version: "3.x"
+
+ - uses: actions/download-artifact@v4
+ with:
+ pattern: cibw-*
+ path: dist
+ merge-multiple: true
+
+ - name: Publish package distributions to PyPI
+ uses: pypa/gh-action-pypi-publish@release/v1
diff --git a/.github/workflows/test.yml b/.github/workflows/test.yml
deleted file mode 100644
index 2bd37394..00000000
--- a/.github/workflows/test.yml
+++ /dev/null
@@ -1,17 +0,0 @@
-name: build
-
-on: [push, pull_request]
-
-jobs:
- build:
-
- runs-on: ubuntu-latest
-
- steps:
- - uses: actions/checkout@v2
- with:
- submodules: recursive
- - name: build Docker image
- run: docker build -t music-box-test . --build-arg TAG_ID=chapman
- - name: run tests in container
- run: docker run --name test-container -t music-box-test bash -c 'cd /music-box/build; make test'
diff --git a/.gitignore b/.gitignore
index fc4ce6da..082c69e5 100644
--- a/.gitignore
+++ b/.gitignore
@@ -5,3 +5,6 @@ CMakeFiles/
doc/html/
doc/latex/
data/
+__pycache__/
+*.pyc
+dist
\ No newline at end of file
diff --git a/.gitmodules b/.gitmodules
deleted file mode 100644
index 9b9ea90b..00000000
--- a/.gitmodules
+++ /dev/null
@@ -1,6 +0,0 @@
-[submodule "libs/micm"]
- path = libs/micm
- url = https://github.com/NCAR/micm.git
-[submodule "libs/camp"]
- path = libs/camp
- url = https://github.com/open-atmos/camp.git
diff --git a/.travis.yml b/.travis.yml
deleted file mode 100644
index 672276a3..00000000
--- a/.travis.yml
+++ /dev/null
@@ -1,21 +0,0 @@
-os: linux
-sudo: required
-addons:
- apt:
- packages:
- - pass
-services:
-- docker
-before_install:
-- docker build -t music-box-test . --build-arg TAG_ID=chapman
-script:
-- docker run -it music-box-test bash -c 'cd /build; make test'
-deploy:
- provider: script
- script: bash docker_push
- on:
- branch: release
-notifications:
- slack:
- rooms:
- secure: 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
diff --git a/CITATION.cff b/CITATION.cff
new file mode 100644
index 00000000..b66e4b24
--- /dev/null
+++ b/CITATION.cff
@@ -0,0 +1,23 @@
+cff-version: 1.2.0
+message: If you use this software, please cite it as below.
+title: MusicBox
+version: v2.1.0
+authors:
+ - family-names: Dawson
+ given-names: Matthew
+ - family-names: Shores
+ given-names: Kyle
+ - family-names: Conley
+ given-names: Andrew
+ - family-names: De la Garza
+ given-names: Evan
+ - family-names: Drury
+ given-names: Walker
+ - family-names: Garza
+ given-names: Alexander
+ - family-names: Fattig
+ given-names: Brendan
+ - family-names: Drews
+ given-names: Carl
+license: Apache-2.0
+url: "https://github.com/NCAR/music-box"
diff --git a/CMakeLists.txt b/CMakeLists.txt
deleted file mode 100644
index dfe2fdc6..00000000
--- a/CMakeLists.txt
+++ /dev/null
@@ -1,31 +0,0 @@
-cmake_minimum_required(VERSION 3.21)
-set(CMAKE_USER_MAKE_RULES_OVERRIDE "SetDefaults.cmake")
-project(musicbox)
-enable_language(Fortran)
-
-set(CMAKE_RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR})
-
-################################################################################
-# options
-
-################################################################################
-# Create a directory to hold input data
-
-add_custom_target(data-directory ALL COMMAND ${CMAKE_COMMAND} -E make_directory
- ${CMAKE_BINARY_DIR}/data)
-
-################################################################################
-# Dependencies
-
-include(cmake/dependencies.cmake)
-
-################################################################################
-# MusicBox application
-
-add_subdirectory(src)
-
-################################################################################
-# MUSICA tests
-
-enable_testing()
-add_subdirectory(test)
diff --git a/Dockerfile b/Dockerfile
deleted file mode 100644
index c2003d5c..00000000
--- a/Dockerfile
+++ /dev/null
@@ -1,84 +0,0 @@
-FROM fedora:37
-
-RUN dnf -y update \
- && dnf -y install \
- gcc-gfortran \
- gcc-c++ \
- gcc \
- netcdf-fortran-devel \
- gsl-devel \
- metis-devel \
- lapack-devel \
- openblas-devel \
- cmake \
- make \
- wget \
- git \
- postgresql-devel \
- python3 \
- python3-pip \
- && dnf clean all
-
-# Build the SuiteSparse libraries for sparse matrix support
-RUN curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz \
- && tar -zxvf SuiteSparse-5.1.0.tar.gz \
- && export CXX=/usr/bin/cc \
- && cd SuiteSparse \
- && make -j 8 install INSTALL=/usr/local BLAS="-L/lib64 -lopenblas"
-
-# install json-fortran
-RUN curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.0.tar.gz \
- && tar -zxvf 8.2.0.tar.gz \
- && cd json-fortran-8.2.0 \
- && export FC=gfortran \
- && mkdir build \
- && cd build \
- && cmake -D SKIP_DOC_GEN:BOOL=TRUE .. \
- && make -j 8 install
-
-# copy the interactive server code
-COPY ./libs/camp /camp
-
-# Install a modified version of CVODE
-RUN mkdir cvode_build \
- && cd cvode_build \
- && tar -zxvf /camp/cvode-3.4-alpha.tar.gz \
- && cd cvode-3.4-alpha \
- && mkdir build \
- && cd build \
- && cmake -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS_DEBUG="-g -pg" \
- -D CMAKE_EXE_LINKER_FLAGS_DEBUG="-pg" \
- -D CMAKE_MODULE_LINKER_FLAGS_DEBUG="-pg" \
- -D CMAKE_SHARED_LINKER_FLAGS_DEBUG="-pg" \
- -D KLU_ENABLE:BOOL=TRUE \
- -D KLU_LIBRARY_DIR=/usr/local/lib \
- -D KLU_INCLUDE_DIR=/usr/local/include \
- .. \
- && make install
-
-# Build CAMP
-RUN mkdir camp_build \
- && cd camp_build \
- && export JSON_FORTRAN_HOME="/usr/local/jsonfortran-gnu-8.2.0" \
- && cmake -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS_DEBUG="-pg" \
- -D CMAKE_Fortran_FLAGS_DEBUG="-pg" \
- -D CMAKE_MODULE_LINKER_FLAGS="-pg" \
- -D ENABLE_GSL:BOOL=TRUE \
- /camp \
- && make
-
-# copy the interactive server code
-COPY . /music-box
-
-# build music-box
-RUN cd music-box \
- && mkdir build \
- && cd build \
- && export FC=gfortran \
- && export JSON_FORTRAN_HOME="/usr/local/jsonfortran-gnu-8.2.0" \
- && cmake -D CAMP_INCLUDE_DIR="/camp_build/include" \
- -D CAMP_LIB="/camp_build/lib/libcamp.a" \
- .. \
- && make -j 8
diff --git a/README.md b/README.md
index e90004ae..a0cdff9f 100644
--- a/README.md
+++ b/README.md
@@ -5,73 +5,57 @@ MusicBox
MusicBox: A MUSICA model for boxes and columns.
[![License](https://img.shields.io/github/license/NCAR/music-box.svg)](https://github.com/NCAR/music-box/blob/main/LICENSE)
-[![CI Status](https://github.com/NCAR/music-box/actions/workflows/test.yml/badge.svg)](https://github.com/NCAR/music-box/actions/workflows/test.yml)
+[![CI Status](https://github.com/NCAR/music-box/actions/workflows/CI_Tests.yml/badge.svg)](https://github.com/NCAR/music-box/actions/workflows/CI_Tests.yml)
+[![PyPI version](https://badge.fury.io/py/acom_music_box.svg)](https://pypi.org/p/acom_music_box)
Copyright (C) 2020 National Center for Atmospheric Research
-# Install and run (interactive version)
+# Installation
-The only requirement for running MusicBox is that you have [Docker Desktop](https://www.docker.com/get-started) installed and running. With Docker Desktop running, open a terminal window and run the following command: (The first time you run this command, the MusicBox code will be downloaded from Docker Hub, which may take a few minutes.)
+The project is configured to be installed using `pip` by the `pyproject.toml` file.
+
+To install the `music-box` package into a Python environment, run the following command from the root directory:
```
-docker run -p 8000:8000 -it --rm ncar/music-box
+pip install .
```
-Leaving the terminal window open, open a web browser and navigate to the following address: [`localhost:8000`](http://localhost:8000). From there, you can configure and run a simulation, plot results, and download the raw model output for further analysis.
-
-When you are ready to stop the MusicBox server, return to the terminal window and stop the server with `Control-C`. If you would like to remove MusicBox from your machine, open a terminal window and run the following command:
+The package is also available on PyPi and can be installed in any Python environment through:
```
-docker system prune
-docker image rm ncar/music-box
+pip install acom_music_box
```
-# Install and run (command-line version)
-**[View options for MusicBox configuration](config_options.md)**
+# Tests
-You can follow these instructions if you are only interested in using the command-line version of MusicBox and will not be using the browser-based model driver.
-
-You will need to have [Docker Desktop](https://www.docker.com/get-started) installed and running. Then, from a terminal window run:
+The tests directory contains 4 different tests that can be ran with [PyTest](https://docs.pytest.org/en/8.2.x/). PyTest can be installed by running:
```
-docker run -it --rm ncar/music-box bash
+pip install pytest
```
-## Running MusicBox with the MICM Solver
-MICM can be specified as the chemical solver by configuring the [model components](config_options.md#model-components) section of the configuration file. By default, MusicBox loads the Chapman chemistry mechanism for simulations using MICM. To run the model with this mechanism under one of the model configurations in the `examples/` folder:
+After PyTest is intalled, the tests can be ran through the following commands from the root directory:
```
-cd /build
-cp examples/micm_examples/bright_chamber/use_case_4.json .
-cp examples/micm_examples/bright_chamber/use_case_4_initial.csv data/
-./music_box use_case_4.json
+cd tests
+pytest
```
-## Running MusicBox with the CAMP Solver
+# Documentation
+
+MusicBox documentation can be built using [Sphinx](https://www.sphinx-doc.org/en/master/). Sphinx can be installed by running:
-CAMP can be specified as the chemical solver by configuring the [model components](config_options.md#model-components) section of the configuration file. To run the model using the CAMP solver under one of the model configurations in the `examples/` folder:
```
-cd /build
-cp -r examples/camp_examples/dark_chamber/use_case_1/camp_data .
-cp examples/camp_examples/dark_chamber/use_case_1/use_case_1_config.json .
-./music_box use_case_1_config.json
+pip install sphinx
```
-
-
-**The results will be in a file named `output.csv`.**
-
-
-
-# Documentation
-
-MusicBox documentation can be built using [Doxygen](https://www.doxygen.nl). After [installing](https://www.doxygen.nl/download.html) Doxygen, from the root MusicBox folder run:
+After installing Sphinx, the documentation can be generated by running the following commands in the root directory:
```
-cd doc
-doxygen
+cd doc/sphinx_files
+make html
```
-Then, open `music-box/doc/html/index.html` in a browser.
-The documentation includes more detailed instructions for configuring the model, along with developer resources.
+Then, open `music-box/doc/sphinx_files/build/html/index.html` in a browser.
+The documentation includes more detailed instructions for configuring the model, along with developer resources.
diff --git a/SetDefaults.cmake b/SetDefaults.cmake
deleted file mode 100644
index 39e5d1d5..00000000
--- a/SetDefaults.cmake
+++ /dev/null
@@ -1,4 +0,0 @@
-# Overwrite the init values choosen by CMake
-if (CMAKE_Fortran_COMPILER_ID MATCHES "GNU")
- set(CMAKE_Fortran_FLAGS_DEBUG_INIT "-g")
-endif()
diff --git a/cmake/dependencies.cmake b/cmake/dependencies.cmake
deleted file mode 100644
index e14e2f10..00000000
--- a/cmake/dependencies.cmake
+++ /dev/null
@@ -1,157 +0,0 @@
-################################################################################
-# MUSICA library
-
-include(FetchContent)
-
-FetchContent_Declare(musicacore
- GIT_REPOSITORY https://github.com/NCAR/musica-core.git
- GIT_TAG 6a628d4f368c9a6b2aa01e5138660d961819c77c
- FIND_PACKAGE_ARGS NAMES musicacore
-)
-
-FetchContent_MakeAvailable(musicacore)
-
-################################################################################
-# NetCDF library
-
-find_path(NETCDF_INCLUDE_DIR netcdf.mod NETCDF.mod
- DOC "NetCDF include directory (must contain netcdf.mod)"
- PATHS
- $ENV{NETCDF_HOME}/include
- /usr/lib/gfortran/modules
- /usr/lib64/gfortran/modules
- /opt/local/include)
-find_library(NETCDF_C_LIB netcdf
- DOC "NetCDF C library"
- PATHS
- $ENV{NETCDF_HOME}/lib
- $ENV{NETCDF_HOME}/lib64
- opt/local/lib)
-find_library(NETCDF_FORTRAN_LIB netcdff
- DOC "NetCDF Fortran library"
- PATHS
- $ENV{NETCDF_HOME}/lib
- $ENV{NETCDF_HOME}/lib64
- /opt/local/lib)
-set(NETCDF_LIBS ${NETCDF_C_LIB})
-if(NETCDF_FORTRAN_LIB)
- set(NETCDF_LIBS ${NETCDF_LIBS} ${NETCDF_FORTRAN_LIB})
-endif()
-include_directories(${NETCDF_INCLUDE_DIR})
-
-################################################################################
-# json-fortran library
-
-find_path(JSON_INCLUDE_DIR json_module.mod
- DOC "json-fortran include directory (must include json_*.mod files)"
- PATHS
- $ENV{JSON_FORTRAN_HOME}/lib
- /opt/local/lib
- /usr/local/lib
- /usr/local/lib64)
-find_library(JSON_LIB jsonfortran
- DOC "json-fortran library"
- PATHS
- $ENV{JSON_FORTRAN_HOME}/lib
- /opt/local/lib
- /usr/local/lib
- /usr/local/lib64)
-include_directories(${JSON_INCLUDE_DIR})
-
-################################################################################
-# GSL
-
-find_path(GSL_INCLUDE_DIR gsl/gsl_math.h
- DOC "GSL include directory (must have gsl/ subdir)"
- PATHS $ENV{GSL_HOME}/include /opt/local/include)
-find_library(GSL_LIB gsl
- DOC "GSL library"
- PATHS $ENV{GSL_HOME}/lib /opt/local/lib)
-find_library(GSL_CBLAS_LIB gslcblas
- DOC "GSL CBLAS library"
- PATHS $ENV{GSL_HOME}/lib /opt/local/lib)
-find_library(M_LIB m
- DOC "standard C math library")
-set(GSL_LIBS ${GSL_LIB} ${GSL_CBLAS_LIB} ${M_LIB})
-include_directories(${GSL_INCLUDE_DIR})
-
-################################################################################
-# SUNDIALS
-
-find_path(SUITE_SPARSE_INCLUDE_DIR klu.h
- DOC "SuiteSparse include directory (must have klu.h)"
- PATHS $ENV{SUITE_SPARSE_HOME}/include $ENV{SUNDIALS_HOME}/include
- /opt/local/include /usr/local/include)
-find_library(SUITE_SPARSE_KLU_LIB klu
- DOC "SuiteSparse klu library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-find_library(SUITE_SPARSE_AMD_LIB amd
- DOC "SuiteSparse amd library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-find_library(SUITE_SPARSE_BTF_LIB btf
- DOC "SuiteSparse btf library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-find_library(SUITE_SPARSE_COLAMD_LIB colamd
- DOC "SuiteSparse colamd library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-find_library(SUITE_SPARSE_CONFIG_LIB suitesparseconfig
- DOC "SuiteSparse config library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-find_path(SUNDIALS_INCLUDE_DIR cvode/cvode.h
- DOC "SUNDIALS include directory (must have cvode/, sundials/, nvector/ subdirs)"
- PATHS $ENV{SUNDIALS_HOME}/include /opt/local/include /usr/local/include)
-find_library(SUNDIALS_NVECSERIAL_LIB sundials_nvecserial
- DOC "SUNDIALS serial vector library"
- PATHS $ENV{SUNDIALS_HOME}/lib /opt/local/lib /usr/local/lib)
-find_library(SUNDIALS_CVODE_LIB sundials_cvode
- DOC "SUNDIALS CVODE library"
- PATHS $ENV{SUNDIALS_HOME}/lib /opt/local/lib /usr/local/lib)
-find_library(SUNDIALS_KLU_LIB sundials_sunlinsolklu
- DOC "SUNDIALS KLU library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-find_library(SUNDIALS_SUNMATRIX_SPARSE_LIB sundials_sunmatrixsparse
- DOC "SUNDIALS SUNMatrixSparse library"
- PATHS $ENV{SUITE_SPARSE_HOME}/lib $ENV{SUNDIALS_HOME}/lib
- /opt/local/lib /usr/local/lib)
-set(SUNDIALS_LIBS ${SUNDIALS_NVECSERIAL_LIB} ${SUNDIALS_CVODE_LIB}
- ${SUNDIALS_KLU_LIB} ${SUNDIALS_SUNMATRIX_SPARSE_LIB} ${SUITE_SPARSE_KLU_LIB}
- ${SUITE_SPARSE_COLAMD_LIB} ${SUITE_SPARSE_AMD_LIB} ${SUITE_SPARSE_BTF_LIB}
- ${SUITE_SPARSE_CONFIG_LIB})
-include_directories(${SUNDIALS_INCLUDE_DIR} ${SUITE_SPARSE_INCLUDE_DIR})
-
-################################################################################
-# CAMP library
-
-find_path(CAMP_INCLUDE_DIR camp_core.mod
- DOC "CAMP include directory (must include camp_*.mod files)"
- PATHS
- /opt/local/lib
- /usr/local/lib
- /usr/local/lib64)
- find_library(CAMP_LIB camp
- DOC "CAMP library"
- PATHS
- /opt/local/lib
- /usr/local/lib
- /usr/local/lib64)
-include_directories(${CAMP_INCLUDE_DIR})
-
-################################################################################
-# MICM library
-
-include(FetchContent)
-
-set(ENABLE_FORTRAN_LINK ON)
-FetchContent_Declare(micm
- GIT_REPOSITORY https://github.com/NCAR/micm.git
- GIT_TAG 20c0a19
- FIND_PACKAGE_ARGS NAMES micm
-)
-
-FetchContent_MakeAvailable(micm)
\ No newline at end of file
diff --git a/config_options.md b/config_options.md
deleted file mode 100644
index 72716c67..00000000
--- a/config_options.md
+++ /dev/null
@@ -1,532 +0,0 @@
-
MusicBox Configuration Options
-Configuration for the MusicBox model is written in a JSON file passed to the model at runtime. This config file also points the model to any additional input files supplied by the user, and allows configuration for these files.
-config.json contains four main sections, each specifying different parts of the MusicBox configuration.
- MusicBox configuration file sections:
-
-Box model options - Basic model settings.
-Initial conditions - Configuration for inital enviornmental conditions.
-Evolving conditions - Configuration for conditions changing over time.
-Model components - Settings for the chemical solver.
-
- Base structure for config.json:
-{
- "box model options ": {} ,
- "initial conditions ": {} ,
- "evolving conditions ": {} ,
- "model components ": {}
- }
-
-
- Box Model Options
-Box model options configure the basic settings for the box model run, including grid options and time step lengths.
-
-grid
-string, required
-Grid type for model run. “box” is the only currently supported grid.
-chemistry time step [units]
-float/int, required
-Time unit options: "sec"
, "min"
, "hour"
, "day"
-output time step [units]
-float/int, required
-Time unit options: "sec"
, "min"
, "hour"
, "day"
-simulation length [units]
-float/int, required
-Time unit options: "sec"
, "min"
, "hour"
, "day"
-simulation start
-specified as JSON object:
-{ "time zone" : "UTC-8", "year" : 2020, "month" : 6, "day" : 10, "hour" : 13 }
-
-Example box model options configuration:
-{
- "box model options " : {
- "grid " : "box" ,
- "chemistry time step [min] " : 5.0 ,
- "output time step [hr] " : 1.0 ,
- "simulation length [hr] " : 2.5 ,
- "simulation start " : {
- "time zone " : "UTC-8" ,
- "year " : 2020 ,
- "month " : 6 ,
- "day " : 10 ,
- "hour " : 13
- }
- }
- }
-
- Initial Conditions
-Initial environmental conditions, concentrations for chemical species, and reaction rates/rate constants that have a MUSICA name can be set here. The conditions you set here will remain at the value you specify until updated by the solver (as is the case for chemical species concentrations) or overwritten by evolving conditions .
-
-input data files
-For use of initial conditions data files, the file name is included as a key within the "initial conditions"
JSON object.
-"initial conditions": {fileName: {}}
-
-
-file options:
-
-
-delimiter
-MusicBox will use ,
as a default delimiter. A custom delimiter can be specified.
-fileName: {"delimiter": "&"}
-
-
-
-
-properties
-Properties for data colunmns within a conditions file can be specified with the properties
key. Individual columns are specified with the column name from the data file, and all columns can be specified with the *
key.
-Properties are specified with this general format:
-fileName: {"properties": {PREFIX.PropertyName: {property: value}}
-Changing units:
-Units are changed by specifying the desired data column title and the desired units:
-fileName: {"properties": {"ENV.pressure": {"units": "kPa"}}}
-Shifting time data:
-Time data for evolving conditions files can be shifted to a specified time value.
-"properties" : { "time.hr" : { "shift first entry to" :{ "time zone" : "UTC-8", "year" : 2020, "month" : 6, "day" : 10, "hour" : 13 } } }
-Renaming columns:
-Column names can be changed by specifying the MusicBox name.
-"properties" : { "*" : { "MusicBox name" : "PHOT.*" }}
-
-
-
-
-
- Input file formatting:
-Initial conditions input files should be comma-separated text files with variable names on the first line, followed by a single line of data describing the initial value for each variable. Variable names that are not recognized by MusicBox will be ignored.
-Variable names should be structured as follows:
-PREFIX.PropertyName
-The PREFIX
indicates what type of property is being set. The property types corresponding to each recognized prefix are described below. The Property Name is the name of the property in the mechanism.
-
-
-
-Prefix
-Property Type
-Use
-Default Unit
-
-
-
-
-CONC
-Chemical species concentrations
-Used with chemical species specified in the chemical mechanism
-mol/m^3
-
-
-ENV
-Enviornmental conditions
-Used to specify temperature and pressure
-K or Pa
-
-
-EMIS
-Emission of a chemical species
-Used to specify the rate constant for an emission reaction specified in the chemical mechansim
-mol m-3 s-1
-
-
-LOSS
-First-order loss of a chemical species
-Used to specify the rate constant for an loss reaction specified in the chemical mechansim
-s-1
-
-
-PHOT
-Photolysis of a chemical species
-Used to specify the rate constant for a photolysis reaction specified in the chemical mechansim
-s-1
-
-
-
-
-
-chemical species
-Without an initial conditions file, inital concentrations of chemical species can be set directly inside the JSON file. Species specifed in the configuration must also be present in the chemical mechanism.
-
-{"chemical species ": {
- "Ar ": {"initial value [mol m-3] ": 0.0334 } ,
- "CO2 ": {"initial value [mol m-3] ": 0.00146 }
- }
- }
-
-
-
-enviornmental conditions
-Without an initial conditions file, inital concentrations of chemical species can also be set directly inside the JSON file.
-
-{"enviornmental conditions ": {
- "Temperature ": {"initial value [K] ": 206 } ,
- "Pressure ": {"initial value [Pa] ": 6150 }
- }
- }
-
-
-Example initial conditions configuration with an input file and specifed delimiter:
-{
- "initial conditions " : {
- "initial_conditions_data.csv ": {
- "delimiter ": "&" ,
- "properties ": {
- "ENV.pressure ": {"units ": "kPa" }
- }
- }
- }
- }
-
-Example initial conditions configuration specifying chemical species and enviornmental conditions:
-{
- "chemical species ": {
- "Ar ": {"initial value [mol m-3] ": 0.0334 } ,
- "CO2 ": {"initial value [mol m-3] ": 0.00146 } ,
- "H2O ": {"initial value [mol m-3] ": 1.19e-05 } ,
- "N2 ": {"initial value [mol m-3] ": 2.8 } ,
- "O2 ": {"initial value [mol m-3] ": 0.75 } ,
- "O3 ": {"initial value [mol m-3] ": 8.1e-06 }
- } ,
- "environmental conditions ": {
- "temperature ": {"initial value [K] ": 206.6374207 } ,
- "pressure ": {"initial value [Pa] ": 6152.049805 }
- }
- }
-
-
- Evolving Conditions
-Evolving conditions files contain model conditions that change during the simulation. These can be environmental conditions, chemical species concentrations, or rates/rate constants for reactions with a MUSICA name. Evolving conditions take precedence over initial conditions.
-
-input data files
-For use of initial conditions data files, the file name is included as a key within the ‘evolving conditions’ JSON object.
-"evolving conditions": {fileName: {}}
-
-
-file options:
-
-
-delimiter
-MusicBox will use ,
as a default delimiter. A custom delimiter can be specified.
-fileName: {"delimiter": "&"}
-
-
-
-
-properties
-Properties for data colunmns within a conditions file can be specified with the properties
key. Individual columns are specified with the column name from the data file, and all columns can be specified with the *
key.
-Properties are specified with this general format:
-fileName: {"properties": {PREFIX.PropertyName: {property: value}}
-Changing units:
-Units are changed by specifying the desired data column title and the desired units:
-fileName: {"properties": {"ENV.pressure": {"units": "kPa"}}}
-Shifting time data:
-Time data for evolving conditions files can be shifted to a specified time value.
-"properties" : { "time.hr" : { "shift first entry to" :{ "time zone" : "UTC-8", "year" : 2020, "month" : 6, "day" : 10, "hour" : 13 } } }
-Renaming columns:
-Column names can be changed by specifying the MusicBox name.
-"properties" : { "*" : { "MusicBox name" : "PHOT.*" }}
-
-
-
-
-time offset
-Offset for time data, alternative to shifting time data with properties key.
-fileName: {"time offset": {"years": 10}
-
-
-
-
-linear combinations
-The concentrations of different chemical species may be tethered and scaled with a linear combination. Linear combinations are specified with the format shown below. Note: the properties linked with a linear combination must be of the CONC
prefix.
-
-filename: {"linear combinations": combinationName: {
- "properties": {
- "CONC.Species1": {},
- "CONC.Species2": {}
- },
- "scale factor": "1"
- }
-}
-
-
-
-
-
- Input file formatting:
-Evolving conditions input files should be comma-separated text files or NetCDF files.
-Text files:
-In text files, the variable names should appear on the first line, followed by a single line of data for each time the variable(s) should be updated during the simulation. The first variable should be time
.
-The default unit for time
values is seconds, and alternative units can be used by changing the column name to time.min
or time.hr
.
-NetCDF files
-NetCDF files should have a dimension of time
, and variables whose only dimension is time
.
-Variable names should be structured as follows:
-PREFIX.PropertyName
-The PREFIX
indicates what type of property is being set. The property types corresponding to each recognized prefix are described below. The Property Name is the name of the property in the mechanism.
-
-
-
-Prefix
-Property Type
-Use
-Default Unit
-
-
-
-
-CONC
-Chemical species concentrations
-Used with chemical species specified in the chemical mechanism
-mol/m^3
-
-
-ENV
-Enviornmental conditions
-Used to specify temperature and pressure
-K or Pa
-
-
-EMIS
-Emission of a chemical species
-Used to specify the rate constant for an emission reaction specified in the chemical mechansim
-mol m-3 s-1
-
-
-LOSS
-First-order loss of a chemical species
-Used to specify the rate constant for an loss reaction specified in the chemical mechansim
-s-1
-
-
-PHOT
-Photolysis of a chemical species
-Used to specify the rate constant for a photolysis reaction specified in the chemical mechansim
-s-1
-
-
-
-
-Example evolving conditions configuration with three input files
-{
-"evolving conditions " : {
- "emissions.csv " : {
- "properties " : {
- "time.hr " : {
- "shift first entry to " :{
- "time zone " : "UTC-8" ,
- "year " : 2020 ,
- "month " : 6 ,
- "day " : 10 ,
- "hour " : 13
- }
- }
- }
- } ,
- "wall_loss_rates_011519.txt " : {
- "delimiter " : ";" ,
- "time axis " : "columns" ,
- "properties " : {
- "simtime " : {
- "MusicBox name " : "time" ,
- "units " : "hr" ,
- "shift first entry to " :{
- "time zone " : "UTC-8" ,
- "year " : 2020 ,
- "month " : 6 ,
- "day " : 10 ,
- "hour " : 13
- }
- } ,
- "* " : {
- "MusicBox name " : "LOSS.*" ,
- "units " : "min-1"
- }
- }
- } ,
- "parking_lot_photo_rates.nc " : {
- "time offset " : { "years " : 15 } ,
- "properties " : {
- "* " : { "MusicBox name " : "PHOT.*" }
- }
- }
- }
- }
-
-
-
-Example evolving conditions configuration with a linear combination scaling NOx concentrations
-{
-"evolving conditions ": {
- "evolving_data.csv " : {
- "properties " : {
- "* " : {"MusicBox name ": "CONC.*" }
- } ,
- "linear combinations ": {
- "NOx ": {
- "properties ": {
- "CONC.NO ": {} ,
- "CONC.NO2 ": {}
- } ,
- "scale factor ": 1
- }
- }
- }
- }
- }
-
-
- Model Components
-The model components section of the MusicBox configuration specifies settings for the chemical solver. For most use cases of MusicBox, modifying the model components is not neccesary.
- Model components configuration with the MICM solver:
-
-{
- "model components " : [
- {
- "type " : "MICM" ,
- "solver " : {
- "type " : "Rosenbrock" ,
- "chemistry time step [min] " : 5.0 ,
- "absolute tolerance " : 1.0e-12 ,
- "relative tolerance " : 1.0e-4
- }
- },
- {
- "type " : "musica-emissions"
- },
- {
- "type " : "musica-loss"
- }
- ]
- }
-
- Configuring the CAMP solver:
-When using the CAMP solver, additional configuration files are required. By default, these are stored in a directory camp_data
. Inside this folder:
-|—config.json
— Points to specise.json
and mechanism.json
.
-|—mechanism.json
— Contains chemical mechanism information.
-|—species.json
— Describes absolute tolerances for species in the chemical mechanism.
-For more information on CAMP configuration files see the CAMP documentation .
- Model component options with CAMP:
-
-type
-Chemical solver type. "CAMP"
is default.
-configuration file
-Path to CAMP configuration file. Default is "camp_data/config.json"
.
-override species
-Overrides species concentration with specified value. By default, M
is set to 1 mol/mol.
-supress output:
-Chemical species which will not be shown in output data by the model. By default M
is supressed.
-
-{
-"model components ": [
- {
- "type ": "CAMP" ,
- "configuration file ": "camp_data/config.json" ,
- "override species ": {
- "M ": {
- "mixing ratio mol mol-1 ": 1.0
- }
- } ,
- "suppress output ": {
- "M ": {}
- }
- }
- ]
- }
-
-
- Example configuration files
- Configuration for simple box model with specified reaction rates:
-
-{
- "box model options ": {
- "grid ": "box" ,
- "chemistry time step [sec] ": 1.0 ,
- "output time step [sec] ": 1.0 ,
- "simulation length [hr] ": 1.0
- } ,
- "chemical species ": {
- "a-pinene ": {
- "initial value [mol m-3] ": 8e-08
- } ,
- "O3 ": {
- "initial value [mol m-3] ": 2e-05
- }
- } ,
- "environmental conditions ": {
- "temperature ": {
- "initial value [K] ": 298.15
- } ,
- "pressure ": {
- "initial value [Pa] ": 101325.0
- }
- } ,
- "evolving conditions ": {} ,
- "initial conditions ": {
- "initial_reaction_rates.csv ": {}
- } ,
- "model components ": [
- {
- "type ": "CAMP" ,
- "configuration file ": "camp_data/config.json" ,
- "override species ": {
- "M ": {
- "mixing ratio mol mol-1 ": 1.0
- }
- } ,
- "suppress output ": {
- "M ": {}
- }
- }
- ]
- }
-
-
- Configuration with multiple input files and linear combinations:
-
-{
- "box model options " : {
- "grid " : "box" ,
- "chemistry time step [s] " : 1.0 ,
- "output time step [s] " : 10.0 ,
- "simulation length [s] " : 50.0
- } ,
- "initial conditions " : {
- "init_O_O1D_O3.csv " : {
- "properties " : {
- "CONC.O3 " : { "variability " : "tethered" }
- } ,
- "linear combinations " : {
- "atomic oxygen " : {
- "properties " : {
- "CONC.O " : { } ,
- "CONC.O1D " : { }
- }
- }
- }
- }
- } ,
- "environmental conditions " : {
- "temperature " : { "initial value [K] " : 298.15 } ,
- "pressure " : { "initial value [atm] " : 1.0 }
- } ,
- "evolving conditions " : {
- "evo_N2_Ar_O2.csv " : {
- "linear combinations " : {
- "N2 Ar " : {
- "properties " : {
- "CONC.N2 " : { } ,
- "CONC.Ar " : { }
- }
- }
- }
- } ,
- "emit_all.csv " : { }
- } ,
- "model components " : [
- {
- "type " : "CAMP" ,
- "configuration file " : "camp_data/config.json" ,
- "override species " : {
- "M " : { "mixing ratio mol mol-1 " : 1.0 }
- } ,
- "suppress output " : {
- "M " : { }
- }
- }
- ]
- }
-
-
diff --git a/doc/Doxyfile b/doc/Doxyfile
deleted file mode 100644
index c93563d0..00000000
--- a/doc/Doxyfile
+++ /dev/null
@@ -1,2373 +0,0 @@
-# Doxyfile 1.8.8
-
-# This file describes the settings to be used by the documentation system
-# doxygen (www.doxygen.org) for a project.
-#
-# All text after a double hash (##) is considered a comment and is placed in
-# front of the TAG it is preceding.
-#
-# All text after a single hash (#) is considered a comment and will be ignored.
-# The format is:
-# TAG = value [value, ...]
-# For lists, items can also be appended using:
-# TAG += value [value, ...]
-# Values that contain spaces should be placed between quotes (\" \").
-
-#---------------------------------------------------------------------------
-# Project related configuration options
-#---------------------------------------------------------------------------
-
-# This tag specifies the encoding used for all characters in the config file
-# that follow. The default is UTF-8 which is also the encoding used for all text
-# before the first occurrence of this tag. Doxygen uses libiconv (or the iconv
-# built into libc) for the transcoding. See http://www.gnu.org/software/libiconv
-# for the list of possible encodings.
-# The default value is: UTF-8.
-
-DOXYFILE_ENCODING = UTF-8
-
-# The PROJECT_NAME tag is a single word (or a sequence of words surrounded by
-# double-quotes, unless you are using Doxywizard) that should identify the
-# project for which the documentation is generated. This name is used in the
-# title of most generated pages and in a few other places.
-# The default value is: My Project.
-
-PROJECT_NAME = "MusicBox"
-
-# The PROJECT_NUMBER tag can be used to enter a project or revision number. This
-# could be handy for archiving the generated documentation or if some version
-# control system is used.
-
-PROJECT_NUMBER = "v2.0"
-
-# Using the PROJECT_BRIEF tag one can provide an optional one line description
-# for a project that appears at the top of each page and should give viewer a
-# quick idea about the purpose of the project. Keep the description short.
-
-PROJECT_BRIEF = "A MUSICA model for boxes and columns"
-
-# With the PROJECT_LOGO tag one can specify an logo or icon that is included in
-# the documentation. The maximum height of the logo should not exceed 55 pixels
-# and the maximum width should not exceed 200 pixels. Doxygen will copy the logo
-# to the output directory.
-
-PROJECT_LOGO = doxygen_files/musica.png
-
-# The OUTPUT_DIRECTORY tag is used to specify the (relative or absolute) path
-# into which the generated documentation will be written. If a relative path is
-# entered, it will be relative to the location where doxygen was started. If
-# left blank the current directory will be used.
-
-OUTPUT_DIRECTORY =
-
-# If the CREATE_SUBDIRS tag is set to YES, then doxygen will create 4096 sub-
-# directories (in 2 levels) under the output directory of each output format and
-# will distribute the generated files over these directories. Enabling this
-# option can be useful when feeding doxygen a huge amount of source files, where
-# putting all generated files in the same directory would otherwise causes
-# performance problems for the file system.
-# The default value is: NO.
-
-CREATE_SUBDIRS = NO
-
-# If the ALLOW_UNICODE_NAMES tag is set to YES, doxygen will allow non-ASCII
-# characters to appear in the names of generated files. If set to NO, non-ASCII
-# characters will be escaped, for example _xE3_x81_x84 will be used for Unicode
-# U+3044.
-# The default value is: NO.
-
-ALLOW_UNICODE_NAMES = NO
-
-# The OUTPUT_LANGUAGE tag is used to specify the language in which all
-# documentation generated by doxygen is written. Doxygen will use this
-# information to generate all constant output in the proper language.
-# Possible values are: Afrikaans, Arabic, Armenian, Brazilian, Catalan, Chinese,
-# Chinese-Traditional, Croatian, Czech, Danish, Dutch, English (United States),
-# Esperanto, Farsi (Persian), Finnish, French, German, Greek, Hungarian,
-# Indonesian, Italian, Japanese, Japanese-en (Japanese with English messages),
-# Korean, Korean-en (Korean with English messages), Latvian, Lithuanian,
-# Macedonian, Norwegian, Persian (Farsi), Polish, Portuguese, Romanian, Russian,
-# Serbian, Serbian-Cyrillic, Slovak, Slovene, Spanish, Swedish, Turkish,
-# Ukrainian and Vietnamese.
-# The default value is: English.
-
-OUTPUT_LANGUAGE = English
-
-# If the BRIEF_MEMBER_DESC tag is set to YES doxygen will include brief member
-# descriptions after the members that are listed in the file and class
-# documentation (similar to Javadoc). Set to NO to disable this.
-# The default value is: YES.
-
-BRIEF_MEMBER_DESC = YES
-
-# If the REPEAT_BRIEF tag is set to YES doxygen will prepend the brief
-# description of a member or function before the detailed description
-#
-# Note: If both HIDE_UNDOC_MEMBERS and BRIEF_MEMBER_DESC are set to NO, the
-# brief descriptions will be completely suppressed.
-# The default value is: YES.
-
-REPEAT_BRIEF = YES
-
-# This tag implements a quasi-intelligent brief description abbreviator that is
-# used to form the text in various listings. Each string in this list, if found
-# as the leading text of the brief description, will be stripped from the text
-# and the result, after processing the whole list, is used as the annotated
-# text. Otherwise, the brief description is used as-is. If left blank, the
-# following values are used ($name is automatically replaced with the name of
-# the entity):The $name class, The $name widget, The $name file, is, provides,
-# specifies, contains, represents, a, an and the.
-
-ABBREVIATE_BRIEF = "The $name class" \
- "The $name widget" \
- "The $name file" \
- is \
- provides \
- specifies \
- contains \
- represents \
- a \
- an \
- the
-
-# If the ALWAYS_DETAILED_SEC and REPEAT_BRIEF tags are both set to YES then
-# doxygen will generate a detailed section even if there is only a brief
-# description.
-# The default value is: NO.
-
-ALWAYS_DETAILED_SEC = NO
-
-# If the INLINE_INHERITED_MEMB tag is set to YES, doxygen will show all
-# inherited members of a class in the documentation of that class as if those
-# members were ordinary class members. Constructors, destructors and assignment
-# operators of the base classes will not be shown.
-# The default value is: NO.
-
-INLINE_INHERITED_MEMB = NO
-
-# If the FULL_PATH_NAMES tag is set to YES doxygen will prepend the full path
-# before files name in the file list and in the header files. If set to NO the
-# shortest path that makes the file name unique will be used
-# The default value is: YES.
-
-FULL_PATH_NAMES = YES
-
-# The STRIP_FROM_PATH tag can be used to strip a user-defined part of the path.
-# Stripping is only done if one of the specified strings matches the left-hand
-# part of the path. The tag can be used to show relative paths in the file list.
-# If left blank the directory from which doxygen is run is used as the path to
-# strip.
-#
-# Note that you can specify absolute paths here, but also relative paths, which
-# will be relative from the directory where doxygen is started.
-# This tag requires that the tag FULL_PATH_NAMES is set to YES.
-
-STRIP_FROM_PATH =
-
-# The STRIP_FROM_INC_PATH tag can be used to strip a user-defined part of the
-# path mentioned in the documentation of a class, which tells the reader which
-# header file to include in order to use a class. If left blank only the name of
-# the header file containing the class definition is used. Otherwise one should
-# specify the list of include paths that are normally passed to the compiler
-# using the -I flag.
-
-STRIP_FROM_INC_PATH =
-
-# If the SHORT_NAMES tag is set to YES, doxygen will generate much shorter (but
-# less readable) file names. This can be useful is your file systems doesn't
-# support long names like on DOS, Mac, or CD-ROM.
-# The default value is: NO.
-
-SHORT_NAMES = NO
-
-# If the JAVADOC_AUTOBRIEF tag is set to YES then doxygen will interpret the
-# first line (until the first dot) of a Javadoc-style comment as the brief
-# description. If set to NO, the Javadoc-style will behave just like regular Qt-
-# style comments (thus requiring an explicit @brief command for a brief
-# description.)
-# The default value is: NO.
-
-JAVADOC_AUTOBRIEF = NO
-
-# If the QT_AUTOBRIEF tag is set to YES then doxygen will interpret the first
-# line (until the first dot) of a Qt-style comment as the brief description. If
-# set to NO, the Qt-style will behave just like regular Qt-style comments (thus
-# requiring an explicit \brief command for a brief description.)
-# The default value is: NO.
-
-QT_AUTOBRIEF = NO
-
-# The MULTILINE_CPP_IS_BRIEF tag can be set to YES to make doxygen treat a
-# multi-line C++ special comment block (i.e. a block of //! or /// comments) as
-# a brief description. This used to be the default behavior. The new default is
-# to treat a multi-line C++ comment block as a detailed description. Set this
-# tag to YES if you prefer the old behavior instead.
-#
-# Note that setting this tag to YES also means that rational rose comments are
-# not recognized any more.
-# The default value is: NO.
-
-MULTILINE_CPP_IS_BRIEF = NO
-
-# If the INHERIT_DOCS tag is set to YES then an undocumented member inherits the
-# documentation from any documented member that it re-implements.
-# The default value is: YES.
-
-INHERIT_DOCS = YES
-
-# If the SEPARATE_MEMBER_PAGES tag is set to YES, then doxygen will produce a
-# new page for each member. If set to NO, the documentation of a member will be
-# part of the file/class/namespace that contains it.
-# The default value is: NO.
-
-SEPARATE_MEMBER_PAGES = NO
-
-# The TAB_SIZE tag can be used to set the number of spaces in a tab. Doxygen
-# uses this value to replace tabs by spaces in code fragments.
-# Minimum value: 1, maximum value: 16, default value: 4.
-
-TAB_SIZE = 4
-
-# This tag can be used to specify a number of aliases that act as commands in
-# the documentation. An alias has the form:
-# name=value
-# For example adding
-# "sideeffect=@par Side Effects:\n"
-# will allow you to put the command \sideeffect (or @sideeffect) in the
-# documentation, which will result in a user-defined paragraph with heading
-# "Side Effects:". You can put \n's in the value part of an alias to insert
-# newlines.
-
-ALIASES =
-
-# This tag can be used to specify a number of word-keyword mappings (TCL only).
-# A mapping has the form "name=value". For example adding "class=itcl::class"
-# will allow you to use the command class in the itcl::class meaning.
-
-TCL_SUBST =
-
-# Set the OPTIMIZE_OUTPUT_FOR_C tag to YES if your project consists of C sources
-# only. Doxygen will then generate output that is more tailored for C. For
-# instance, some of the names that are used will be different. The list of all
-# members will be omitted, etc.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_FOR_C = NO
-
-# Set the OPTIMIZE_OUTPUT_JAVA tag to YES if your project consists of Java or
-# Python sources only. Doxygen will then generate output that is more tailored
-# for that language. For instance, namespaces will be presented as packages,
-# qualified scopes will look different, etc.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_JAVA = NO
-
-# Set the OPTIMIZE_FOR_FORTRAN tag to YES if your project consists of Fortran
-# sources. Doxygen will then generate output that is tailored for Fortran.
-# The default value is: NO.
-
-OPTIMIZE_FOR_FORTRAN = YES
-
-# Set the OPTIMIZE_OUTPUT_VHDL tag to YES if your project consists of VHDL
-# sources. Doxygen will then generate output that is tailored for VHDL.
-# The default value is: NO.
-
-OPTIMIZE_OUTPUT_VHDL = NO
-
-# Doxygen selects the parser to use depending on the extension of the files it
-# parses. With this tag you can assign which parser to use for a given
-# extension. Doxygen has a built-in mapping, but you can override or extend it
-# using this tag. The format is ext=language, where ext is a file extension, and
-# language is one of the parsers supported by doxygen: IDL, Java, Javascript,
-# C#, C, C++, D, PHP, Objective-C, Python, Fortran (fixed format Fortran:
-# FortranFixed, free formatted Fortran: FortranFree, unknown formatted Fortran:
-# Fortran. In the later case the parser tries to guess whether the code is fixed
-# or free formatted code, this is the default for Fortran type files), VHDL. For
-# instance to make doxygen treat .inc files as Fortran files (default is PHP),
-# and .f files as C (default is Fortran), use: inc=Fortran f=C.
-#
-# Note For files without extension you can use no_extension as a placeholder.
-#
-# Note that for custom extensions you also need to set FILE_PATTERNS otherwise
-# the files are not read by doxygen.
-
-EXTENSION_MAPPING = F90=Fortran
-
-# If the MARKDOWN_SUPPORT tag is enabled then doxygen pre-processes all comments
-# according to the Markdown format, which allows for more readable
-# documentation. See http://daringfireball.net/projects/markdown/ for details.
-# The output of markdown processing is further processed by doxygen, so you can
-# mix doxygen, HTML, and XML commands with Markdown formatting. Disable only in
-# case of backward compatibilities issues.
-# The default value is: YES.
-
-MARKDOWN_SUPPORT = YES
-
-# When enabled doxygen tries to link words that correspond to documented
-# classes, or namespaces to their corresponding documentation. Such a link can
-# be prevented in individual cases by by putting a % sign in front of the word
-# or globally by setting AUTOLINK_SUPPORT to NO.
-# The default value is: YES.
-
-AUTOLINK_SUPPORT = YES
-
-# If you use STL classes (i.e. std::string, std::vector, etc.) but do not want
-# to include (a tag file for) the STL sources as input, then you should set this
-# tag to YES in order to let doxygen match functions declarations and
-# definitions whose arguments contain STL classes (e.g. func(std::string);
-# versus func(std::string) {}). This also make the inheritance and collaboration
-# diagrams that involve STL classes more complete and accurate.
-# The default value is: NO.
-
-BUILTIN_STL_SUPPORT = NO
-
-# If you use Microsoft's C++/CLI language, you should set this option to YES to
-# enable parsing support.
-# The default value is: NO.
-
-CPP_CLI_SUPPORT = NO
-
-# Set the SIP_SUPPORT tag to YES if your project consists of sip (see:
-# http://www.riverbankcomputing.co.uk/software/sip/intro) sources only. Doxygen
-# will parse them like normal C++ but will assume all classes use public instead
-# of private inheritance when no explicit protection keyword is present.
-# The default value is: NO.
-
-SIP_SUPPORT = NO
-
-# For Microsoft's IDL there are propget and propput attributes to indicate
-# getter and setter methods for a property. Setting this option to YES will make
-# doxygen to replace the get and set methods by a property in the documentation.
-# This will only work if the methods are indeed getting or setting a simple
-# type. If this is not the case, or you want to show the methods anyway, you
-# should set this option to NO.
-# The default value is: YES.
-
-IDL_PROPERTY_SUPPORT = YES
-
-# If member grouping is used in the documentation and the DISTRIBUTE_GROUP_DOC
-# tag is set to YES, then doxygen will reuse the documentation of the first
-# member in the group (if any) for the other members of the group. By default
-# all members of a group must be documented explicitly.
-# The default value is: NO.
-
-DISTRIBUTE_GROUP_DOC = NO
-
-# Set the SUBGROUPING tag to YES to allow class member groups of the same type
-# (for instance a group of public functions) to be put as a subgroup of that
-# type (e.g. under the Public Functions section). Set it to NO to prevent
-# subgrouping. Alternatively, this can be done per class using the
-# \nosubgrouping command.
-# The default value is: YES.
-
-SUBGROUPING = YES
-
-# When the INLINE_GROUPED_CLASSES tag is set to YES, classes, structs and unions
-# are shown inside the group in which they are included (e.g. using \ingroup)
-# instead of on a separate page (for HTML and Man pages) or section (for LaTeX
-# and RTF).
-#
-# Note that this feature does not work in combination with
-# SEPARATE_MEMBER_PAGES.
-# The default value is: NO.
-
-INLINE_GROUPED_CLASSES = NO
-
-# When the INLINE_SIMPLE_STRUCTS tag is set to YES, structs, classes, and unions
-# with only public data fields or simple typedef fields will be shown inline in
-# the documentation of the scope in which they are defined (i.e. file,
-# namespace, or group documentation), provided this scope is documented. If set
-# to NO, structs, classes, and unions are shown on a separate page (for HTML and
-# Man pages) or section (for LaTeX and RTF).
-# The default value is: NO.
-
-INLINE_SIMPLE_STRUCTS = NO
-
-# When TYPEDEF_HIDES_STRUCT tag is enabled, a typedef of a struct, union, or
-# enum is documented as struct, union, or enum with the name of the typedef. So
-# typedef struct TypeS {} TypeT, will appear in the documentation as a struct
-# with name TypeT. When disabled the typedef will appear as a member of a file,
-# namespace, or class. And the struct will be named TypeS. This can typically be
-# useful for C code in case the coding convention dictates that all compound
-# types are typedef'ed and only the typedef is referenced, never the tag name.
-# The default value is: NO.
-
-TYPEDEF_HIDES_STRUCT = NO
-
-# The size of the symbol lookup cache can be set using LOOKUP_CACHE_SIZE. This
-# cache is used to resolve symbols given their name and scope. Since this can be
-# an expensive process and often the same symbol appears multiple times in the
-# code, doxygen keeps a cache of pre-resolved symbols. If the cache is too small
-# doxygen will become slower. If the cache is too large, memory is wasted. The
-# cache size is given by this formula: 2^(16+LOOKUP_CACHE_SIZE). The valid range
-# is 0..9, the default is 0, corresponding to a cache size of 2^16=65536
-# symbols. At the end of a run doxygen will report the cache usage and suggest
-# the optimal cache size from a speed point of view.
-# Minimum value: 0, maximum value: 9, default value: 0.
-
-LOOKUP_CACHE_SIZE = 0
-
-#---------------------------------------------------------------------------
-# Build related configuration options
-#---------------------------------------------------------------------------
-
-# If the EXTRACT_ALL tag is set to YES doxygen will assume all entities in
-# documentation are documented, even if no documentation was available. Private
-# class members and static file members will be hidden unless the
-# EXTRACT_PRIVATE respectively EXTRACT_STATIC tags are set to YES.
-# Note: This will also disable the warnings about undocumented members that are
-# normally produced when WARNINGS is set to YES.
-# The default value is: NO.
-
-EXTRACT_ALL = YES
-
-# If the EXTRACT_PRIVATE tag is set to YES all private members of a class will
-# be included in the documentation.
-# The default value is: NO.
-
-EXTRACT_PRIVATE = YES
-
-# If the EXTRACT_PACKAGE tag is set to YES all members with package or internal
-# scope will be included in the documentation.
-# The default value is: NO.
-
-EXTRACT_PACKAGE = NO
-
-# If the EXTRACT_STATIC tag is set to YES all static members of a file will be
-# included in the documentation.
-# The default value is: NO.
-
-EXTRACT_STATIC = YES
-
-# If the EXTRACT_LOCAL_CLASSES tag is set to YES classes (and structs) defined
-# locally in source files will be included in the documentation. If set to NO
-# only classes defined in header files are included. Does not have any effect
-# for Java sources.
-# The default value is: YES.
-
-EXTRACT_LOCAL_CLASSES = YES
-
-# This flag is only useful for Objective-C code. When set to YES local methods,
-# which are defined in the implementation section but not in the interface are
-# included in the documentation. If set to NO only methods in the interface are
-# included.
-# The default value is: NO.
-
-EXTRACT_LOCAL_METHODS = NO
-
-# If this flag is set to YES, the members of anonymous namespaces will be
-# extracted and appear in the documentation as a namespace called
-# 'anonymous_namespace{file}', where file will be replaced with the base name of
-# the file that contains the anonymous namespace. By default anonymous namespace
-# are hidden.
-# The default value is: NO.
-
-EXTRACT_ANON_NSPACES = NO
-
-# If the HIDE_UNDOC_MEMBERS tag is set to YES, doxygen will hide all
-# undocumented members inside documented classes or files. If set to NO these
-# members will be included in the various overviews, but no documentation
-# section is generated. This option has no effect if EXTRACT_ALL is enabled.
-# The default value is: NO.
-
-HIDE_UNDOC_MEMBERS = NO
-
-# If the HIDE_UNDOC_CLASSES tag is set to YES, doxygen will hide all
-# undocumented classes that are normally visible in the class hierarchy. If set
-# to NO these classes will be included in the various overviews. This option has
-# no effect if EXTRACT_ALL is enabled.
-# The default value is: NO.
-
-HIDE_UNDOC_CLASSES = NO
-
-# If the HIDE_FRIEND_COMPOUNDS tag is set to YES, doxygen will hide all friend
-# (class|struct|union) declarations. If set to NO these declarations will be
-# included in the documentation.
-# The default value is: NO.
-
-HIDE_FRIEND_COMPOUNDS = NO
-
-# If the HIDE_IN_BODY_DOCS tag is set to YES, doxygen will hide any
-# documentation blocks found inside the body of a function. If set to NO these
-# blocks will be appended to the function's detailed documentation block.
-# The default value is: NO.
-
-HIDE_IN_BODY_DOCS = NO
-
-# The INTERNAL_DOCS tag determines if documentation that is typed after a
-# \internal command is included. If the tag is set to NO then the documentation
-# will be excluded. Set it to YES to include the internal documentation.
-# The default value is: NO.
-
-INTERNAL_DOCS = NO
-
-# If the CASE_SENSE_NAMES tag is set to NO then doxygen will only generate file
-# names in lower-case letters. If set to YES upper-case letters are also
-# allowed. This is useful if you have classes or files whose names only differ
-# in case and if your file system supports case sensitive file names. Windows
-# and Mac users are advised to set this option to NO.
-# The default value is: system dependent.
-
-CASE_SENSE_NAMES = YES
-
-# If the HIDE_SCOPE_NAMES tag is set to NO then doxygen will show members with
-# their full class and namespace scopes in the documentation. If set to YES the
-# scope will be hidden.
-# The default value is: NO.
-
-HIDE_SCOPE_NAMES = NO
-
-# If the SHOW_INCLUDE_FILES tag is set to YES then doxygen will put a list of
-# the files that are included by a file in the documentation of that file.
-# The default value is: YES.
-
-SHOW_INCLUDE_FILES = YES
-
-# If the SHOW_GROUPED_MEMB_INC tag is set to YES then Doxygen will add for each
-# grouped member an include statement to the documentation, telling the reader
-# which file to include in order to use the member.
-# The default value is: NO.
-
-SHOW_GROUPED_MEMB_INC = NO
-
-# If the FORCE_LOCAL_INCLUDES tag is set to YES then doxygen will list include
-# files with double quotes in the documentation rather than with sharp brackets.
-# The default value is: NO.
-
-FORCE_LOCAL_INCLUDES = NO
-
-# If the INLINE_INFO tag is set to YES then a tag [inline] is inserted in the
-# documentation for inline members.
-# The default value is: YES.
-
-INLINE_INFO = YES
-
-# If the SORT_MEMBER_DOCS tag is set to YES then doxygen will sort the
-# (detailed) documentation of file and class members alphabetically by member
-# name. If set to NO the members will appear in declaration order.
-# The default value is: YES.
-
-SORT_MEMBER_DOCS = YES
-
-# If the SORT_BRIEF_DOCS tag is set to YES then doxygen will sort the brief
-# descriptions of file, namespace and class members alphabetically by member
-# name. If set to NO the members will appear in declaration order. Note that
-# this will also influence the order of the classes in the class list.
-# The default value is: NO.
-
-SORT_BRIEF_DOCS = YES
-
-# If the SORT_MEMBERS_CTORS_1ST tag is set to YES then doxygen will sort the
-# (brief and detailed) documentation of class members so that constructors and
-# destructors are listed first. If set to NO the constructors will appear in the
-# respective orders defined by SORT_BRIEF_DOCS and SORT_MEMBER_DOCS.
-# Note: If SORT_BRIEF_DOCS is set to NO this option is ignored for sorting brief
-# member documentation.
-# Note: If SORT_MEMBER_DOCS is set to NO this option is ignored for sorting
-# detailed member documentation.
-# The default value is: NO.
-
-SORT_MEMBERS_CTORS_1ST = NO
-
-# If the SORT_GROUP_NAMES tag is set to YES then doxygen will sort the hierarchy
-# of group names into alphabetical order. If set to NO the group names will
-# appear in their defined order.
-# The default value is: NO.
-
-SORT_GROUP_NAMES = NO
-
-# If the SORT_BY_SCOPE_NAME tag is set to YES, the class list will be sorted by
-# fully-qualified names, including namespaces. If set to NO, the class list will
-# be sorted only by class name, not including the namespace part.
-# Note: This option is not very useful if HIDE_SCOPE_NAMES is set to YES.
-# Note: This option applies only to the class list, not to the alphabetical
-# list.
-# The default value is: NO.
-
-SORT_BY_SCOPE_NAME = NO
-
-# If the STRICT_PROTO_MATCHING option is enabled and doxygen fails to do proper
-# type resolution of all parameters of a function it will reject a match between
-# the prototype and the implementation of a member function even if there is
-# only one candidate or it is obvious which candidate to choose by doing a
-# simple string match. By disabling STRICT_PROTO_MATCHING doxygen will still
-# accept a match between prototype and implementation in such cases.
-# The default value is: NO.
-
-STRICT_PROTO_MATCHING = NO
-
-# The GENERATE_TODOLIST tag can be used to enable ( YES) or disable ( NO) the
-# todo list. This list is created by putting \todo commands in the
-# documentation.
-# The default value is: YES.
-
-GENERATE_TODOLIST = YES
-
-# The GENERATE_TESTLIST tag can be used to enable ( YES) or disable ( NO) the
-# test list. This list is created by putting \test commands in the
-# documentation.
-# The default value is: YES.
-
-GENERATE_TESTLIST = YES
-
-# The GENERATE_BUGLIST tag can be used to enable ( YES) or disable ( NO) the bug
-# list. This list is created by putting \bug commands in the documentation.
-# The default value is: YES.
-
-GENERATE_BUGLIST = YES
-
-# The GENERATE_DEPRECATEDLIST tag can be used to enable ( YES) or disable ( NO)
-# the deprecated list. This list is created by putting \deprecated commands in
-# the documentation.
-# The default value is: YES.
-
-GENERATE_DEPRECATEDLIST= YES
-
-# The ENABLED_SECTIONS tag can be used to enable conditional documentation
-# sections, marked by \if ... \endif and \cond
-# ... \endcond blocks.
-
-ENABLED_SECTIONS =
-
-# The MAX_INITIALIZER_LINES tag determines the maximum number of lines that the
-# initial value of a variable or macro / define can have for it to appear in the
-# documentation. If the initializer consists of more lines than specified here
-# it will be hidden. Use a value of 0 to hide initializers completely. The
-# appearance of the value of individual variables and macros / defines can be
-# controlled using \showinitializer or \hideinitializer command in the
-# documentation regardless of this setting.
-# Minimum value: 0, maximum value: 10000, default value: 30.
-
-MAX_INITIALIZER_LINES = 30
-
-# Set the SHOW_USED_FILES tag to NO to disable the list of files generated at
-# the bottom of the documentation of classes and structs. If set to YES the list
-# will mention the files that were used to generate the documentation.
-# The default value is: YES.
-
-SHOW_USED_FILES = YES
-
-# Set the SHOW_FILES tag to NO to disable the generation of the Files page. This
-# will remove the Files entry from the Quick Index and from the Folder Tree View
-# (if specified).
-# The default value is: YES.
-
-SHOW_FILES = YES
-
-# Set the SHOW_NAMESPACES tag to NO to disable the generation of the Namespaces
-# page. This will remove the Namespaces entry from the Quick Index and from the
-# Folder Tree View (if specified).
-# The default value is: YES.
-
-SHOW_NAMESPACES = YES
-
-# The FILE_VERSION_FILTER tag can be used to specify a program or script that
-# doxygen should invoke to get the current version for each file (typically from
-# the version control system). Doxygen will invoke the program by executing (via
-# popen()) the command command input-file, where command is the value of the
-# FILE_VERSION_FILTER tag, and input-file is the name of an input file provided
-# by doxygen. Whatever the program writes to standard output is used as the file
-# version. For an example see the documentation.
-
-FILE_VERSION_FILTER =
-
-# The LAYOUT_FILE tag can be used to specify a layout file which will be parsed
-# by doxygen. The layout file controls the global structure of the generated
-# output files in an output format independent way. To create the layout file
-# that represents doxygen's defaults, run doxygen with the -l option. You can
-# optionally specify a file name after the option, if omitted DoxygenLayout.xml
-# will be used as the name of the layout file.
-#
-# Note that if you run doxygen from a directory containing a file called
-# DoxygenLayout.xml, doxygen will parse it automatically even if the LAYOUT_FILE
-# tag is left empty.
-
-LAYOUT_FILE =
-
-# The CITE_BIB_FILES tag can be used to specify one or more bib files containing
-# the reference definitions. This must be a list of .bib files. The .bib
-# extension is automatically appended if omitted. This requires the bibtex tool
-# to be installed. See also http://en.wikipedia.org/wiki/BibTeX for more info.
-# For LaTeX the style of the bibliography can be controlled using
-# LATEX_BIB_STYLE. To use this feature you need bibtex and perl available in the
-# search path. See also \cite for info how to create references.
-
-CITE_BIB_FILES = references.bib
-
-#---------------------------------------------------------------------------
-# Configuration options related to warning and progress messages
-#---------------------------------------------------------------------------
-
-# The QUIET tag can be used to turn on/off the messages that are generated to
-# standard output by doxygen. If QUIET is set to YES this implies that the
-# messages are off.
-# The default value is: NO.
-
-QUIET = NO
-
-# The WARNINGS tag can be used to turn on/off the warning messages that are
-# generated to standard error ( stderr) by doxygen. If WARNINGS is set to YES
-# this implies that the warnings are on.
-#
-# Tip: Turn warnings on while writing the documentation.
-# The default value is: YES.
-
-WARNINGS = YES
-
-# If the WARN_IF_UNDOCUMENTED tag is set to YES, then doxygen will generate
-# warnings for undocumented members. If EXTRACT_ALL is set to YES then this flag
-# will automatically be disabled.
-# The default value is: YES.
-
-WARN_IF_UNDOCUMENTED = YES
-
-# If the WARN_IF_DOC_ERROR tag is set to YES, doxygen will generate warnings for
-# potential errors in the documentation, such as not documenting some parameters
-# in a documented function, or documenting parameters that don't exist or using
-# markup commands wrongly.
-# The default value is: YES.
-
-WARN_IF_DOC_ERROR = YES
-
-# This WARN_NO_PARAMDOC option can be enabled to get warnings for functions that
-# are documented, but have no documentation for their parameters or return
-# value. If set to NO doxygen will only warn about wrong or incomplete parameter
-# documentation, but not about the absence of documentation.
-# The default value is: NO.
-
-WARN_NO_PARAMDOC = NO
-
-# The WARN_FORMAT tag determines the format of the warning messages that doxygen
-# can produce. The string should contain the $file, $line, and $text tags, which
-# will be replaced by the file and line number from which the warning originated
-# and the warning text. Optionally the format may contain $version, which will
-# be replaced by the version of the file (if it could be obtained via
-# FILE_VERSION_FILTER)
-# The default value is: $file:$line: $text.
-
-WARN_FORMAT = "$file:$line: $text"
-
-# The WARN_LOGFILE tag can be used to specify a file to which warning and error
-# messages should be written. If left blank the output is written to standard
-# error (stderr).
-
-WARN_LOGFILE =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the input files
-#---------------------------------------------------------------------------
-
-# The INPUT tag is used to specify the files and/or directories that contain
-# documented source files. You may enter file names like myfile.cpp or
-# directories like /usr/src/myproject. Separate the files or directories with
-# spaces.
-# Note: If this tag is empty the current directory is searched.
-
-INPUT = doxygen_files \
- ../src \
- ../libs/micm/src \
- ../libs/musica-core/src \
- ../test
-
-# This tag can be used to specify the character encoding of the source files
-# that doxygen parses. Internally doxygen uses the UTF-8 encoding. Doxygen uses
-# libiconv (or the iconv built into libc) for the transcoding. See the libiconv
-# documentation (see: http://www.gnu.org/software/libiconv) for the list of
-# possible encodings.
-# The default value is: UTF-8.
-
-INPUT_ENCODING = UTF-8
-
-# If the value of the INPUT tag contains directories, you can use the
-# FILE_PATTERNS tag to specify one or more wildcard patterns (like *.cpp and
-# *.h) to filter out the source-files in the directories. If left blank the
-# following patterns are tested:*.c, *.cc, *.cxx, *.cpp, *.c++, *.java, *.ii,
-# *.ixx, *.ipp, *.i++, *.inl, *.idl, *.ddl, *.odl, *.h, *.hh, *.hxx, *.hpp,
-# *.h++, *.cs, *.d, *.php, *.php4, *.php5, *.phtml, *.inc, *.m, *.markdown,
-# *.md, *.mm, *.dox, *.py, *.f90, *.f, *.for, *.tcl, *.vhd, *.vhdl, *.ucf,
-# *.qsf, *.as and *.js.
-
-FILE_PATTERNS = *.c \
- *.cc \
- *.cxx \
- *.cpp \
- *.c++ \
- *.d \
- *.java \
- *.ii \
- *.ixx \
- *.ipp \
- *.i++ \
- *.inl \
- *.h \
- *.hh \
- *.hxx \
- *.hpp \
- *.h++ \
- *.idl \
- *.odl \
- *.cs \
- *.php \
- *.php3 \
- *.inc \
- *.m \
- *.mm \
- *.dox \
- *.py \
- *.f90 \
- *.F90
-
-# The RECURSIVE tag can be used to specify whether or not subdirectories should
-# be searched for input files as well.
-# The default value is: NO.
-
-RECURSIVE = YES
-
-# The EXCLUDE tag can be used to specify files and/or directories that should be
-# excluded from the INPUT source files. This way you can easily exclude a
-# subdirectory from a directory tree whose root is specified with the INPUT tag.
-#
-# Note that relative paths are relative to the directory from which doxygen is
-# run.
-
-EXCLUDE =
-
-# The EXCLUDE_SYMLINKS tag can be used to select whether or not files or
-# directories that are symbolic links (a Unix file system feature) are excluded
-# from the input.
-# The default value is: NO.
-
-EXCLUDE_SYMLINKS = NO
-
-# If the value of the INPUT tag contains directories, you can use the
-# EXCLUDE_PATTERNS tag to specify one or more wildcard patterns to exclude
-# certain files from those directories.
-#
-# Note that the wildcards are matched against the file with absolute path, so to
-# exclude all test directories for example use the pattern */test/*
-
-EXCLUDE_PATTERNS =
-
-# The EXCLUDE_SYMBOLS tag can be used to specify one or more symbol names
-# (namespaces, classes, functions, etc.) that should be excluded from the
-# output. The symbol name can be a fully qualified name, a word, or if the
-# wildcard * is used, a substring. Examples: ANamespace, AClass,
-# AClass::ANamespace, ANamespace::*Test
-#
-# Note that the wildcards are matched against the file with absolute path, so to
-# exclude all test directories use the pattern */test/*
-
-EXCLUDE_SYMBOLS =
-
-# The EXAMPLE_PATH tag can be used to specify one or more files or directories
-# that contain example code fragments that are included (see the \include
-# command).
-
-EXAMPLE_PATH =
-
-# If the value of the EXAMPLE_PATH tag contains directories, you can use the
-# EXAMPLE_PATTERNS tag to specify one or more wildcard pattern (like *.cpp and
-# *.h) to filter out the source-files in the directories. If left blank all
-# files are included.
-
-EXAMPLE_PATTERNS =
-
-# If the EXAMPLE_RECURSIVE tag is set to YES then subdirectories will be
-# searched for input files to be used with the \include or \dontinclude commands
-# irrespective of the value of the RECURSIVE tag.
-# The default value is: NO.
-
-EXAMPLE_RECURSIVE = NO
-
-# The IMAGE_PATH tag can be used to specify one or more files or directories
-# that contain images that are to be included in the documentation (see the
-# \image command).
-
-IMAGE_PATH =
-
-# The INPUT_FILTER tag can be used to specify a program that doxygen should
-# invoke to filter for each input file. Doxygen will invoke the filter program
-# by executing (via popen()) the command:
-#
-#
-#
-# where is the value of the INPUT_FILTER tag, and is the
-# name of an input file. Doxygen will then use the output that the filter
-# program writes to standard output. If FILTER_PATTERNS is specified, this tag
-# will be ignored.
-#
-# Note that the filter must not add or remove lines; it is applied before the
-# code is scanned, but not when the output code is generated. If lines are added
-# or removed, the anchors will not be placed correctly.
-
-INPUT_FILTER =
-
-# The FILTER_PATTERNS tag can be used to specify filters on a per file pattern
-# basis. Doxygen will compare the file name with each pattern and apply the
-# filter if there is a match. The filters are a list of the form: pattern=filter
-# (like *.cpp=my_cpp_filter). See INPUT_FILTER for further information on how
-# filters are used. If the FILTER_PATTERNS tag is empty or if none of the
-# patterns match the file name, INPUT_FILTER is applied.
-
-FILTER_PATTERNS =
-
-# If the FILTER_SOURCE_FILES tag is set to YES, the input filter (if set using
-# INPUT_FILTER ) will also be used to filter the input files that are used for
-# producing the source files to browse (i.e. when SOURCE_BROWSER is set to YES).
-# The default value is: NO.
-
-FILTER_SOURCE_FILES = NO
-
-# The FILTER_SOURCE_PATTERNS tag can be used to specify source filters per file
-# pattern. A pattern will override the setting for FILTER_PATTERN (if any) and
-# it is also possible to disable source filtering for a specific pattern using
-# *.ext= (so without naming a filter).
-# This tag requires that the tag FILTER_SOURCE_FILES is set to YES.
-
-FILTER_SOURCE_PATTERNS =
-
-# If the USE_MDFILE_AS_MAINPAGE tag refers to the name of a markdown file that
-# is part of the input, its contents will be placed on the main page
-# (index.html). This can be useful if you have a project on for instance GitHub
-# and want to reuse the introduction page also for the doxygen output.
-
-USE_MDFILE_AS_MAINPAGE =
-
-#---------------------------------------------------------------------------
-# Configuration options related to source browsing
-#---------------------------------------------------------------------------
-
-# If the SOURCE_BROWSER tag is set to YES then a list of source files will be
-# generated. Documented entities will be cross-referenced with these sources.
-#
-# Note: To get rid of all source code in the generated output, make sure that
-# also VERBATIM_HEADERS is set to NO.
-# The default value is: NO.
-
-SOURCE_BROWSER = YES
-
-# Setting the INLINE_SOURCES tag to YES will include the body of functions,
-# classes and enums directly into the documentation.
-# The default value is: NO.
-
-INLINE_SOURCES = NO
-
-# Setting the STRIP_CODE_COMMENTS tag to YES will instruct doxygen to hide any
-# special comment blocks from generated source code fragments. Normal C, C++ and
-# Fortran comments will always remain visible.
-# The default value is: YES.
-
-STRIP_CODE_COMMENTS = NO
-
-# If the REFERENCED_BY_RELATION tag is set to YES then for each documented
-# function all documented functions referencing it will be listed.
-# The default value is: NO.
-
-REFERENCED_BY_RELATION = YES
-
-# If the REFERENCES_RELATION tag is set to YES then for each documented function
-# all documented entities called/used by that function will be listed.
-# The default value is: NO.
-
-REFERENCES_RELATION = NO
-
-# If the REFERENCES_LINK_SOURCE tag is set to YES and SOURCE_BROWSER tag is set
-# to YES, then the hyperlinks from functions in REFERENCES_RELATION and
-# REFERENCED_BY_RELATION lists will link to the source code. Otherwise they will
-# link to the documentation.
-# The default value is: YES.
-
-REFERENCES_LINK_SOURCE = YES
-
-# If SOURCE_TOOLTIPS is enabled (the default) then hovering a hyperlink in the
-# source code will show a tooltip with additional information such as prototype,
-# brief description and links to the definition and documentation. Since this
-# will make the HTML file larger and loading of large files a bit slower, you
-# can opt to disable this feature.
-# The default value is: YES.
-# This tag requires that the tag SOURCE_BROWSER is set to YES.
-
-SOURCE_TOOLTIPS = YES
-
-# If the USE_HTAGS tag is set to YES then the references to source code will
-# point to the HTML generated by the htags(1) tool instead of doxygen built-in
-# source browser. The htags tool is part of GNU's global source tagging system
-# (see http://www.gnu.org/software/global/global.html). You will need version
-# 4.8.6 or higher.
-#
-# To use it do the following:
-# - Install the latest version of global
-# - Enable SOURCE_BROWSER and USE_HTAGS in the config file
-# - Make sure the INPUT points to the root of the source tree
-# - Run doxygen as normal
-#
-# Doxygen will invoke htags (and that will in turn invoke gtags), so these
-# tools must be available from the command line (i.e. in the search path).
-#
-# The result: instead of the source browser generated by doxygen, the links to
-# source code will now point to the output of htags.
-# The default value is: NO.
-# This tag requires that the tag SOURCE_BROWSER is set to YES.
-
-USE_HTAGS = NO
-
-# If the VERBATIM_HEADERS tag is set the YES then doxygen will generate a
-# verbatim copy of the header file for each class for which an include is
-# specified. Set to NO to disable this.
-# See also: Section \class.
-# The default value is: YES.
-
-VERBATIM_HEADERS = YES
-
-#---------------------------------------------------------------------------
-# Configuration options related to the alphabetical class index
-#---------------------------------------------------------------------------
-
-# If the ALPHABETICAL_INDEX tag is set to YES, an alphabetical index of all
-# compounds will be generated. Enable this if the project contains a lot of
-# classes, structs, unions or interfaces.
-# The default value is: YES.
-
-ALPHABETICAL_INDEX = YES
-
-# The COLS_IN_ALPHA_INDEX tag can be used to specify the number of columns in
-# which the alphabetical index list will be split.
-# Minimum value: 1, maximum value: 20, default value: 5.
-# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
-
-COLS_IN_ALPHA_INDEX = 5
-
-# In case all classes in a project start with a common prefix, all classes will
-# be put under the same header in the alphabetical index. The IGNORE_PREFIX tag
-# can be used to specify a prefix (or a list of prefixes) that should be ignored
-# while generating the index headers.
-# This tag requires that the tag ALPHABETICAL_INDEX is set to YES.
-
-IGNORE_PREFIX =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the HTML output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_HTML tag is set to YES doxygen will generate HTML output
-# The default value is: YES.
-
-GENERATE_HTML = YES
-
-# The HTML_OUTPUT tag is used to specify where the HTML docs will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: html.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_OUTPUT = html
-
-# The HTML_FILE_EXTENSION tag can be used to specify the file extension for each
-# generated HTML page (for example: .htm, .php, .asp).
-# The default value is: .html.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_FILE_EXTENSION = .html
-
-# The HTML_HEADER tag can be used to specify a user-defined HTML header file for
-# each generated HTML page. If the tag is left blank doxygen will generate a
-# standard header.
-#
-# To get valid HTML the header file that includes any scripts and style sheets
-# that doxygen needs, which is dependent on the configuration options used (e.g.
-# the setting GENERATE_TREEVIEW). It is highly recommended to start with a
-# default header using
-# doxygen -w html new_header.html new_footer.html new_stylesheet.css
-# YourConfigFile
-# and then modify the file new_header.html. See also section "Doxygen usage"
-# for information on how to generate the default header that doxygen normally
-# uses.
-# Note: The header is subject to change so you typically have to regenerate the
-# default header when upgrading to a newer version of doxygen. For a description
-# of the possible markers and block names see the documentation.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_HEADER = doxygen_files/header.html
-
-# The HTML_FOOTER tag can be used to specify a user-defined HTML footer for each
-# generated HTML page. If the tag is left blank doxygen will generate a standard
-# footer. See HTML_HEADER for more information on how to generate a default
-# footer and what special commands can be used inside the footer. See also
-# section "Doxygen usage" for information on how to generate the default footer
-# that doxygen normally uses.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_FOOTER =
-
-# The HTML_STYLESHEET tag can be used to specify a user-defined cascading style
-# sheet that is used by each HTML page. It can be used to fine-tune the look of
-# the HTML output. If left blank doxygen will generate a default style sheet.
-# See also section "Doxygen usage" for information on how to generate the style
-# sheet that doxygen normally uses.
-# Note: It is recommended to use HTML_EXTRA_STYLESHEET instead of this tag, as
-# it is more robust and this tag (HTML_STYLESHEET) will in the future become
-# obsolete.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_STYLESHEET =
-
-# The HTML_EXTRA_STYLESHEET tag can be used to specify additional user-defined
-# cascading style sheets that are included after the standard style sheets
-# created by doxygen. Using this option one can overrule certain style aspects.
-# This is preferred over using HTML_STYLESHEET since it does not replace the
-# standard style sheet and is therefor more robust against future updates.
-# Doxygen will copy the style sheet files to the output directory.
-# Note: The order of the extra stylesheet files is of importance (e.g. the last
-# stylesheet in the list overrules the setting of the previous ones in the
-# list). For an example see the documentation.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_EXTRA_STYLESHEET =
-
-# The HTML_EXTRA_FILES tag can be used to specify one or more extra images or
-# other source files which should be copied to the HTML output directory. Note
-# that these files will be copied to the base HTML output directory. Use the
-# $relpath^ marker in the HTML_HEADER and/or HTML_FOOTER files to load these
-# files. In the HTML_STYLESHEET file, use the file name only. Also note that the
-# files will be copied as-is; there are no commands or markers available.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_EXTRA_FILES = doxygen_files/favicon.ico
-
-# The HTML_COLORSTYLE_HUE tag controls the color of the HTML output. Doxygen
-# will adjust the colors in the stylesheet and background images according to
-# this color. Hue is specified as an angle on a colorwheel, see
-# http://en.wikipedia.org/wiki/Hue for more information. For instance the value
-# 0 represents red, 60 is yellow, 120 is green, 180 is cyan, 240 is blue, 300
-# purple, and 360 is red again.
-# Minimum value: 0, maximum value: 359, default value: 220.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_COLORSTYLE_HUE = 265
-
-# The HTML_COLORSTYLE_SAT tag controls the purity (or saturation) of the colors
-# in the HTML output. For a value of 0 the output will use grayscales only. A
-# value of 255 will produce the most vivid colors.
-# Minimum value: 0, maximum value: 255, default value: 100.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_COLORSTYLE_SAT = 150
-
-# The HTML_COLORSTYLE_GAMMA tag controls the gamma correction applied to the
-# luminance component of the colors in the HTML output. Values below 100
-# gradually make the output lighter, whereas values above 100 make the output
-# darker. The value divided by 100 is the actual gamma applied, so 80 represents
-# a gamma of 0.8, The value 220 represents a gamma of 2.2, and 100 does not
-# change the gamma.
-# Minimum value: 40, maximum value: 240, default value: 80.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_COLORSTYLE_GAMMA = 80
-
-# If the HTML_TIMESTAMP tag is set to YES then the footer of each generated HTML
-# page will contain the date and time when the page was generated. Setting this
-# to NO can help when comparing the output of multiple runs.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_TIMESTAMP = YES
-
-# If the HTML_DYNAMIC_SECTIONS tag is set to YES then the generated HTML
-# documentation will contain sections that can be hidden and shown after the
-# page has loaded.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_DYNAMIC_SECTIONS = NO
-
-# With HTML_INDEX_NUM_ENTRIES one can control the preferred number of entries
-# shown in the various tree structured indices initially; the user can expand
-# and collapse entries dynamically later on. Doxygen will expand the tree to
-# such a level that at most the specified number of entries are visible (unless
-# a fully collapsed tree already exceeds this amount). So setting the number of
-# entries 1 will produce a full collapsed tree by default. 0 is a special value
-# representing an infinite number of entries and will result in a full expanded
-# tree by default.
-# Minimum value: 0, maximum value: 9999, default value: 100.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-HTML_INDEX_NUM_ENTRIES = 100
-
-# If the GENERATE_DOCSET tag is set to YES, additional index files will be
-# generated that can be used as input for Apple's Xcode 3 integrated development
-# environment (see: http://developer.apple.com/tools/xcode/), introduced with
-# OSX 10.5 (Leopard). To create a documentation set, doxygen will generate a
-# Makefile in the HTML output directory. Running make will produce the docset in
-# that directory and running make install will install the docset in
-# ~/Library/Developer/Shared/Documentation/DocSets so that Xcode will find it at
-# startup. See http://developer.apple.com/tools/creatingdocsetswithdoxygen.html
-# for more information.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_DOCSET = NO
-
-# This tag determines the name of the docset feed. A documentation feed provides
-# an umbrella under which multiple documentation sets from a single provider
-# (such as a company or product suite) can be grouped.
-# The default value is: Doxygen generated docs.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_FEEDNAME = "Doxygen generated docs"
-
-# This tag specifies a string that should uniquely identify the documentation
-# set bundle. This should be a reverse domain-name style string, e.g.
-# com.mycompany.MyDocSet. Doxygen will append .docset to the name.
-# The default value is: org.doxygen.Project.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_BUNDLE_ID = org.doxygen.Project
-
-# The DOCSET_PUBLISHER_ID tag specifies a string that should uniquely identify
-# the documentation publisher. This should be a reverse domain-name style
-# string, e.g. com.mycompany.MyDocSet.documentation.
-# The default value is: org.doxygen.Publisher.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_PUBLISHER_ID = org.doxygen.Publisher
-
-# The DOCSET_PUBLISHER_NAME tag identifies the documentation publisher.
-# The default value is: Publisher.
-# This tag requires that the tag GENERATE_DOCSET is set to YES.
-
-DOCSET_PUBLISHER_NAME = Publisher
-
-# If the GENERATE_HTMLHELP tag is set to YES then doxygen generates three
-# additional HTML index files: index.hhp, index.hhc, and index.hhk. The
-# index.hhp is a project file that can be read by Microsoft's HTML Help Workshop
-# (see: http://www.microsoft.com/en-us/download/details.aspx?id=21138) on
-# Windows.
-#
-# The HTML Help Workshop contains a compiler that can convert all HTML output
-# generated by doxygen into a single compiled HTML file (.chm). Compiled HTML
-# files are now used as the Windows 98 help format, and will replace the old
-# Windows help format (.hlp) on all Windows platforms in the future. Compressed
-# HTML files also contain an index, a table of contents, and you can search for
-# words in the documentation. The HTML workshop also contains a viewer for
-# compressed HTML files.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_HTMLHELP = NO
-
-# The CHM_FILE tag can be used to specify the file name of the resulting .chm
-# file. You can add a path in front of the file if the result should not be
-# written to the html output directory.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-CHM_FILE =
-
-# The HHC_LOCATION tag can be used to specify the location (absolute path
-# including file name) of the HTML help compiler ( hhc.exe). If non-empty
-# doxygen will try to run the HTML help compiler on the generated index.hhp.
-# The file has to be specified with full path.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-HHC_LOCATION =
-
-# The GENERATE_CHI flag controls if a separate .chi index file is generated (
-# YES) or that it should be included in the master .chm file ( NO).
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-GENERATE_CHI = NO
-
-# The CHM_INDEX_ENCODING is used to encode HtmlHelp index ( hhk), content ( hhc)
-# and project file content.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-CHM_INDEX_ENCODING =
-
-# The BINARY_TOC flag controls whether a binary table of contents is generated (
-# YES) or a normal table of contents ( NO) in the .chm file. Furthermore it
-# enables the Previous and Next buttons.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-BINARY_TOC = NO
-
-# The TOC_EXPAND flag can be set to YES to add extra items for group members to
-# the table of contents of the HTML help documentation and to the tree view.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTMLHELP is set to YES.
-
-TOC_EXPAND = NO
-
-# If the GENERATE_QHP tag is set to YES and both QHP_NAMESPACE and
-# QHP_VIRTUAL_FOLDER are set, an additional index file will be generated that
-# can be used as input for Qt's qhelpgenerator to generate a Qt Compressed Help
-# (.qch) of the generated HTML documentation.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_QHP = NO
-
-# If the QHG_LOCATION tag is specified, the QCH_FILE tag can be used to specify
-# the file name of the resulting .qch file. The path specified is relative to
-# the HTML output folder.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QCH_FILE =
-
-# The QHP_NAMESPACE tag specifies the namespace to use when generating Qt Help
-# Project output. For more information please see Qt Help Project / Namespace
-# (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#namespace).
-# The default value is: org.doxygen.Project.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_NAMESPACE = org.doxygen.Project
-
-# The QHP_VIRTUAL_FOLDER tag specifies the namespace to use when generating Qt
-# Help Project output. For more information please see Qt Help Project / Virtual
-# Folders (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#virtual-
-# folders).
-# The default value is: doc.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_VIRTUAL_FOLDER = doc
-
-# If the QHP_CUST_FILTER_NAME tag is set, it specifies the name of a custom
-# filter to add. For more information please see Qt Help Project / Custom
-# Filters (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#custom-
-# filters).
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_CUST_FILTER_NAME =
-
-# The QHP_CUST_FILTER_ATTRS tag specifies the list of the attributes of the
-# custom filter to add. For more information please see Qt Help Project / Custom
-# Filters (see: http://qt-project.org/doc/qt-4.8/qthelpproject.html#custom-
-# filters).
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_CUST_FILTER_ATTRS =
-
-# The QHP_SECT_FILTER_ATTRS tag specifies the list of the attributes this
-# project's filter section matches. Qt Help Project / Filter Attributes (see:
-# http://qt-project.org/doc/qt-4.8/qthelpproject.html#filter-attributes).
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHP_SECT_FILTER_ATTRS =
-
-# The QHG_LOCATION tag can be used to specify the location of Qt's
-# qhelpgenerator. If non-empty doxygen will try to run qhelpgenerator on the
-# generated .qhp file.
-# This tag requires that the tag GENERATE_QHP is set to YES.
-
-QHG_LOCATION =
-
-# If the GENERATE_ECLIPSEHELP tag is set to YES, additional index files will be
-# generated, together with the HTML files, they form an Eclipse help plugin. To
-# install this plugin and make it available under the help contents menu in
-# Eclipse, the contents of the directory containing the HTML and XML files needs
-# to be copied into the plugins directory of eclipse. The name of the directory
-# within the plugins directory should be the same as the ECLIPSE_DOC_ID value.
-# After copying Eclipse needs to be restarted before the help appears.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_ECLIPSEHELP = NO
-
-# A unique identifier for the Eclipse help plugin. When installing the plugin
-# the directory name containing the HTML and XML files should also have this
-# name. Each documentation set should have its own identifier.
-# The default value is: org.doxygen.Project.
-# This tag requires that the tag GENERATE_ECLIPSEHELP is set to YES.
-
-ECLIPSE_DOC_ID = org.doxygen.Project
-
-# If you want full control over the layout of the generated HTML pages it might
-# be necessary to disable the index and replace it with your own. The
-# DISABLE_INDEX tag can be used to turn on/off the condensed index (tabs) at top
-# of each HTML page. A value of NO enables the index and the value YES disables
-# it. Since the tabs in the index contain the same information as the navigation
-# tree, you can set this option to YES if you also set GENERATE_TREEVIEW to YES.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-DISABLE_INDEX = NO
-
-# The GENERATE_TREEVIEW tag is used to specify whether a tree-like index
-# structure should be generated to display hierarchical information. If the tag
-# value is set to YES, a side panel will be generated containing a tree-like
-# index structure (just like the one that is generated for HTML Help). For this
-# to work a browser that supports JavaScript, DHTML, CSS and frames is required
-# (i.e. any modern browser). Windows users are probably better off using the
-# HTML help feature. Via custom stylesheets (see HTML_EXTRA_STYLESHEET) one can
-# further fine-tune the look of the index. As an example, the default style
-# sheet generated by doxygen has an example that shows how to put an image at
-# the root of the tree instead of the PROJECT_NAME. Since the tree basically has
-# the same information as the tab index, you could consider setting
-# DISABLE_INDEX to YES when enabling this option.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-GENERATE_TREEVIEW = NO
-
-# The ENUM_VALUES_PER_LINE tag can be used to set the number of enum values that
-# doxygen will group on one line in the generated HTML documentation.
-#
-# Note that a value of 0 will completely suppress the enum values from appearing
-# in the overview section.
-# Minimum value: 0, maximum value: 20, default value: 4.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-ENUM_VALUES_PER_LINE = 4
-
-# If the treeview is enabled (see GENERATE_TREEVIEW) then this tag can be used
-# to set the initial width (in pixels) of the frame in which the tree is shown.
-# Minimum value: 0, maximum value: 1500, default value: 250.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-TREEVIEW_WIDTH = 250
-
-# When the EXT_LINKS_IN_WINDOW option is set to YES doxygen will open links to
-# external symbols imported via tag files in a separate window.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-EXT_LINKS_IN_WINDOW = NO
-
-# Use this tag to change the font size of LaTeX formulas included as images in
-# the HTML documentation. When you change the font size after a successful
-# doxygen run you need to manually remove any form_*.png images from the HTML
-# output directory to force them to be regenerated.
-# Minimum value: 8, maximum value: 50, default value: 10.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-FORMULA_FONTSIZE = 10
-
-# Use the FORMULA_TRANPARENT tag to determine whether or not the images
-# generated for formulas are transparent PNGs. Transparent PNGs are not
-# supported properly for IE 6.0, but are supported on all modern browsers.
-#
-# Note that when changing this option you need to delete any form_*.png files in
-# the HTML output directory before the changes have effect.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-FORMULA_TRANSPARENT = YES
-
-# Enable the USE_MATHJAX option to render LaTeX formulas using MathJax (see
-# http://www.mathjax.org) which uses client side Javascript for the rendering
-# instead of using prerendered bitmaps. Use this if you do not have LaTeX
-# installed or if you want to formulas look prettier in the HTML output. When
-# enabled you may also need to install MathJax separately and configure the path
-# to it using the MATHJAX_RELPATH option.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-USE_MATHJAX = YES
-
-# When MathJax is enabled you can set the default output format to be used for
-# the MathJax output. See the MathJax site (see:
-# http://docs.mathjax.org/en/latest/output.html) for more details.
-# Possible values are: HTML-CSS (which is slower, but has the best
-# compatibility), NativeMML (i.e. MathML) and SVG.
-# The default value is: HTML-CSS.
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_FORMAT = HTML-CSS
-
-# When MathJax is enabled you need to specify the location relative to the HTML
-# output directory using the MATHJAX_RELPATH option. The destination directory
-# should contain the MathJax.js script. For instance, if the mathjax directory
-# is located at the same level as the HTML output directory, then
-# MATHJAX_RELPATH should be ../mathjax. The default value points to the MathJax
-# Content Delivery Network so you can quickly see the result without installing
-# MathJax. However, it is strongly recommended to install a local copy of
-# MathJax from http://www.mathjax.org before deployment.
-# The default value is: http://cdn.mathjax.org/mathjax/latest.
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_RELPATH = http://cdn.mathjax.org/mathjax/latest
-
-# The MATHJAX_EXTENSIONS tag can be used to specify one or more MathJax
-# extension names that should be enabled during MathJax rendering. For example
-# MATHJAX_EXTENSIONS = TeX/AMSmath TeX/AMSsymbols
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_EXTENSIONS =
-
-# The MATHJAX_CODEFILE tag can be used to specify a file with javascript pieces
-# of code that will be used on startup of the MathJax code. See the MathJax site
-# (see: http://docs.mathjax.org/en/latest/output.html) for more details. For an
-# example see the documentation.
-# This tag requires that the tag USE_MATHJAX is set to YES.
-
-MATHJAX_CODEFILE =
-
-# When the SEARCHENGINE tag is enabled doxygen will generate a search box for
-# the HTML output. The underlying search engine uses javascript and DHTML and
-# should work on any modern browser. Note that when using HTML help
-# (GENERATE_HTMLHELP), Qt help (GENERATE_QHP), or docsets (GENERATE_DOCSET)
-# there is already a search function so this one should typically be disabled.
-# For large projects the javascript based search engine can be slow, then
-# enabling SERVER_BASED_SEARCH may provide a better solution. It is possible to
-# search using the keyboard; to jump to the search box use + S
-# (what the is depends on the OS and browser, but it is typically
-# , /, or both). Inside the search box use the to jump into the search results window, the results can be navigated
-# using the . Press to select an item or to cancel
-# the search. The filter options can be selected when the cursor is inside the
-# search box by pressing +. Also here use the
-# to select a filter and or to activate or cancel the filter
-# option.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_HTML is set to YES.
-
-SEARCHENGINE = YES
-
-# When the SERVER_BASED_SEARCH tag is enabled the search engine will be
-# implemented using a web server instead of a web client using Javascript. There
-# are two flavors of web server based searching depending on the EXTERNAL_SEARCH
-# setting. When disabled, doxygen will generate a PHP script for searching and
-# an index file used by the script. When EXTERNAL_SEARCH is enabled the indexing
-# and searching needs to be provided by external tools. See the section
-# "External Indexing and Searching" for details.
-# The default value is: NO.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-SERVER_BASED_SEARCH = NO
-
-# When EXTERNAL_SEARCH tag is enabled doxygen will no longer generate the PHP
-# script for searching. Instead the search results are written to an XML file
-# which needs to be processed by an external indexer. Doxygen will invoke an
-# external search engine pointed to by the SEARCHENGINE_URL option to obtain the
-# search results.
-#
-# Doxygen ships with an example indexer ( doxyindexer) and search engine
-# (doxysearch.cgi) which are based on the open source search engine library
-# Xapian (see: http://xapian.org/).
-#
-# See the section "External Indexing and Searching" for details.
-# The default value is: NO.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-EXTERNAL_SEARCH = NO
-
-# The SEARCHENGINE_URL should point to a search engine hosted by a web server
-# which will return the search results when EXTERNAL_SEARCH is enabled.
-#
-# Doxygen ships with an example indexer ( doxyindexer) and search engine
-# (doxysearch.cgi) which are based on the open source search engine library
-# Xapian (see: http://xapian.org/). See the section "External Indexing and
-# Searching" for details.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-SEARCHENGINE_URL =
-
-# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the unindexed
-# search data is written to a file for indexing by an external tool. With the
-# SEARCHDATA_FILE tag the name of this file can be specified.
-# The default file is: searchdata.xml.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-SEARCHDATA_FILE = searchdata.xml
-
-# When SERVER_BASED_SEARCH and EXTERNAL_SEARCH are both enabled the
-# EXTERNAL_SEARCH_ID tag can be used as an identifier for the project. This is
-# useful in combination with EXTRA_SEARCH_MAPPINGS to search through multiple
-# projects and redirect the results back to the right project.
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-EXTERNAL_SEARCH_ID =
-
-# The EXTRA_SEARCH_MAPPINGS tag can be used to enable searching through doxygen
-# projects other than the one defined by this configuration file, but that are
-# all added to the same external search index. Each project needs to have a
-# unique id set via EXTERNAL_SEARCH_ID. The search mapping then maps the id of
-# to a relative location where the documentation can be found. The format is:
-# EXTRA_SEARCH_MAPPINGS = tagname1=loc1 tagname2=loc2 ...
-# This tag requires that the tag SEARCHENGINE is set to YES.
-
-EXTRA_SEARCH_MAPPINGS =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the LaTeX output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_LATEX tag is set to YES doxygen will generate LaTeX output.
-# The default value is: YES.
-
-GENERATE_LATEX = YES
-
-# The LATEX_OUTPUT tag is used to specify where the LaTeX docs will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: latex.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_OUTPUT = latex
-
-# The LATEX_CMD_NAME tag can be used to specify the LaTeX command name to be
-# invoked.
-#
-# Note that when enabling USE_PDFLATEX this option is only used for generating
-# bitmaps for formulas in the HTML output, but not in the Makefile that is
-# written to the output directory.
-# The default file is: latex.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_CMD_NAME = latex
-
-# The MAKEINDEX_CMD_NAME tag can be used to specify the command name to generate
-# index for LaTeX.
-# The default file is: makeindex.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-MAKEINDEX_CMD_NAME = makeindex
-
-# If the COMPACT_LATEX tag is set to YES doxygen generates more compact LaTeX
-# documents. This may be useful for small projects and may help to save some
-# trees in general.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-COMPACT_LATEX = NO
-
-# The PAPER_TYPE tag can be used to set the paper type that is used by the
-# printer.
-# Possible values are: a4 (210 x 297 mm), letter (8.5 x 11 inches), legal (8.5 x
-# 14 inches) and executive (7.25 x 10.5 inches).
-# The default value is: a4.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-PAPER_TYPE = a4
-
-# The EXTRA_PACKAGES tag can be used to specify one or more LaTeX package names
-# that should be included in the LaTeX output. To get the times font for
-# instance you can specify
-# EXTRA_PACKAGES=times
-# If left blank no extra packages will be included.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-EXTRA_PACKAGES = {amsmath}
-
-# The LATEX_HEADER tag can be used to specify a personal LaTeX header for the
-# generated LaTeX document. The header should contain everything until the first
-# chapter. If it is left blank doxygen will generate a standard header. See
-# section "Doxygen usage" for information on how to let doxygen write the
-# default header to a separate file.
-#
-# Note: Only use a user-defined header if you know what you are doing! The
-# following commands have a special meaning inside the header: $title,
-# $datetime, $date, $doxygenversion, $projectname, $projectnumber,
-# $projectbrief, $projectlogo. Doxygen will replace $title with the empy string,
-# for the replacement values of the other commands the user is refered to
-# HTML_HEADER.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_HEADER =
-
-# The LATEX_FOOTER tag can be used to specify a personal LaTeX footer for the
-# generated LaTeX document. The footer should contain everything after the last
-# chapter. If it is left blank doxygen will generate a standard footer. See
-# LATEX_HEADER for more information on how to generate a default footer and what
-# special commands can be used inside the footer.
-#
-# Note: Only use a user-defined footer if you know what you are doing!
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_FOOTER =
-
-# The LATEX_EXTRA_FILES tag can be used to specify one or more extra images or
-# other source files which should be copied to the LATEX_OUTPUT output
-# directory. Note that the files will be copied as-is; there are no commands or
-# markers available.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_EXTRA_FILES =
-
-# If the PDF_HYPERLINKS tag is set to YES, the LaTeX that is generated is
-# prepared for conversion to PDF (using ps2pdf or pdflatex). The PDF file will
-# contain links (just like the HTML output) instead of page references. This
-# makes the output suitable for online browsing using a PDF viewer.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-PDF_HYPERLINKS = YES
-
-# If the USE_PDFLATEX tag is set to YES, doxygen will use pdflatex to generate
-# the PDF file directly from the LaTeX files. Set this option to YES to get a
-# higher quality PDF documentation.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-USE_PDFLATEX = YES
-
-# If the LATEX_BATCHMODE tag is set to YES, doxygen will add the \batchmode
-# command to the generated LaTeX files. This will instruct LaTeX to keep running
-# if errors occur, instead of asking the user for help. This option is also used
-# when generating formulas in HTML.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_BATCHMODE = NO
-
-# If the LATEX_HIDE_INDICES tag is set to YES then doxygen will not include the
-# index chapters (such as File Index, Compound Index, etc.) in the output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_HIDE_INDICES = NO
-
-# If the LATEX_SOURCE_CODE tag is set to YES then doxygen will include source
-# code with syntax highlighting in the LaTeX output.
-#
-# Note that which sources are shown also depends on other settings such as
-# SOURCE_BROWSER.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_SOURCE_CODE = NO
-
-# The LATEX_BIB_STYLE tag can be used to specify the style to use for the
-# bibliography, e.g. plainnat, or ieeetr. See
-# http://en.wikipedia.org/wiki/BibTeX and \cite for more info.
-# The default value is: plain.
-# This tag requires that the tag GENERATE_LATEX is set to YES.
-
-LATEX_BIB_STYLE = plain
-
-#---------------------------------------------------------------------------
-# Configuration options related to the RTF output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_RTF tag is set to YES doxygen will generate RTF output. The
-# RTF output is optimized for Word 97 and may not look too pretty with other RTF
-# readers/editors.
-# The default value is: NO.
-
-GENERATE_RTF = NO
-
-# The RTF_OUTPUT tag is used to specify where the RTF docs will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: rtf.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_OUTPUT = rtf
-
-# If the COMPACT_RTF tag is set to YES doxygen generates more compact RTF
-# documents. This may be useful for small projects and may help to save some
-# trees in general.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-COMPACT_RTF = NO
-
-# If the RTF_HYPERLINKS tag is set to YES, the RTF that is generated will
-# contain hyperlink fields. The RTF file will contain links (just like the HTML
-# output) instead of page references. This makes the output suitable for online
-# browsing using Word or some other Word compatible readers that support those
-# fields.
-#
-# Note: WordPad (write) and others do not support links.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_HYPERLINKS = NO
-
-# Load stylesheet definitions from file. Syntax is similar to doxygen's config
-# file, i.e. a series of assignments. You only have to provide replacements,
-# missing definitions are set to their default value.
-#
-# See also section "Doxygen usage" for information on how to generate the
-# default style sheet that doxygen normally uses.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_STYLESHEET_FILE =
-
-# Set optional variables used in the generation of an RTF document. Syntax is
-# similar to doxygen's config file. A template extensions file can be generated
-# using doxygen -e rtf extensionFile.
-# This tag requires that the tag GENERATE_RTF is set to YES.
-
-RTF_EXTENSIONS_FILE =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the man page output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_MAN tag is set to YES doxygen will generate man pages for
-# classes and files.
-# The default value is: NO.
-
-GENERATE_MAN = NO
-
-# The MAN_OUTPUT tag is used to specify where the man pages will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it. A directory man3 will be created inside the directory specified by
-# MAN_OUTPUT.
-# The default directory is: man.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_OUTPUT = man
-
-# The MAN_EXTENSION tag determines the extension that is added to the generated
-# man pages. In case the manual section does not start with a number, the number
-# 3 is prepended. The dot (.) at the beginning of the MAN_EXTENSION tag is
-# optional.
-# The default value is: .3.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_EXTENSION = .3
-
-# The MAN_SUBDIR tag determines the name of the directory created within
-# MAN_OUTPUT in which the man pages are placed. If defaults to man followed by
-# MAN_EXTENSION with the initial . removed.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_SUBDIR =
-
-# If the MAN_LINKS tag is set to YES and doxygen generates man output, then it
-# will generate one additional man file for each entity documented in the real
-# man page(s). These additional files only source the real man page, but without
-# them the man command would be unable to find the correct page.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_MAN is set to YES.
-
-MAN_LINKS = NO
-
-#---------------------------------------------------------------------------
-# Configuration options related to the XML output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_XML tag is set to YES doxygen will generate an XML file that
-# captures the structure of the code including all documentation.
-# The default value is: NO.
-
-GENERATE_XML = NO
-
-# The XML_OUTPUT tag is used to specify where the XML pages will be put. If a
-# relative path is entered the value of OUTPUT_DIRECTORY will be put in front of
-# it.
-# The default directory is: xml.
-# This tag requires that the tag GENERATE_XML is set to YES.
-
-XML_OUTPUT = xml
-
-# If the XML_PROGRAMLISTING tag is set to YES doxygen will dump the program
-# listings (including syntax highlighting and cross-referencing information) to
-# the XML output. Note that enabling this will significantly increase the size
-# of the XML output.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_XML is set to YES.
-
-XML_PROGRAMLISTING = YES
-
-#---------------------------------------------------------------------------
-# Configuration options related to the DOCBOOK output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_DOCBOOK tag is set to YES doxygen will generate Docbook files
-# that can be used to generate PDF.
-# The default value is: NO.
-
-GENERATE_DOCBOOK = NO
-
-# The DOCBOOK_OUTPUT tag is used to specify where the Docbook pages will be put.
-# If a relative path is entered the value of OUTPUT_DIRECTORY will be put in
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-# The default directory is: docbook.
-# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
-
-DOCBOOK_OUTPUT = docbook
-
-# If the DOCBOOK_PROGRAMLISTING tag is set to YES doxygen will include the
-# program listings (including syntax highlighting and cross-referencing
-# information) to the DOCBOOK output. Note that enabling this will significantly
-# increase the size of the DOCBOOK output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_DOCBOOK is set to YES.
-
-DOCBOOK_PROGRAMLISTING = NO
-
-#---------------------------------------------------------------------------
-# Configuration options for the AutoGen Definitions output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_AUTOGEN_DEF tag is set to YES doxygen will generate an AutoGen
-# Definitions (see http://autogen.sf.net) file that captures the structure of
-# the code including all documentation. Note that this feature is still
-# experimental and incomplete at the moment.
-# The default value is: NO.
-
-GENERATE_AUTOGEN_DEF = NO
-
-#---------------------------------------------------------------------------
-# Configuration options related to the Perl module output
-#---------------------------------------------------------------------------
-
-# If the GENERATE_PERLMOD tag is set to YES doxygen will generate a Perl module
-# file that captures the structure of the code including all documentation.
-#
-# Note that this feature is still experimental and incomplete at the moment.
-# The default value is: NO.
-
-GENERATE_PERLMOD = NO
-
-# If the PERLMOD_LATEX tag is set to YES doxygen will generate the necessary
-# Makefile rules, Perl scripts and LaTeX code to be able to generate PDF and DVI
-# output from the Perl module output.
-# The default value is: NO.
-# This tag requires that the tag GENERATE_PERLMOD is set to YES.
-
-PERLMOD_LATEX = NO
-
-# If the PERLMOD_PRETTY tag is set to YES the Perl module output will be nicely
-# formatted so it can be parsed by a human reader. This is useful if you want to
-# understand what is going on. On the other hand, if this tag is set to NO the
-# size of the Perl module output will be much smaller and Perl will parse it
-# just the same.
-# The default value is: YES.
-# This tag requires that the tag GENERATE_PERLMOD is set to YES.
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-PERLMOD_PRETTY = YES
-
-# The names of the make variables in the generated doxyrules.make file are
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-# so different doxyrules.make files included by the same Makefile don't
-# overwrite each other's variables.
-# This tag requires that the tag GENERATE_PERLMOD is set to YES.
-
-PERLMOD_MAKEVAR_PREFIX =
-
-#---------------------------------------------------------------------------
-# Configuration options related to the preprocessor
-#---------------------------------------------------------------------------
-
-# If the ENABLE_PREPROCESSING tag is set to YES doxygen will evaluate all
-# C-preprocessor directives found in the sources and include files.
-# The default value is: YES.
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-ENABLE_PREPROCESSING = YES
-
-# If the MACRO_EXPANSION tag is set to YES doxygen will expand all macro names
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-# performed. Macro expansion can be done in a controlled way by setting
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-# The default value is: NO.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
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-MACRO_EXPANSION = NO
-
-# If the EXPAND_ONLY_PREDEF and MACRO_EXPANSION tags are both set to YES then
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-# The INCLUDE_PATH tag can be used to specify one or more directories that
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-# This tag requires that the tag SEARCH_INCLUDES is set to YES.
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-INCLUDE_PATH =
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-# You can use the INCLUDE_FILE_PATTERNS tag to specify one or more wildcard
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-# The PREDEFINED tag can be used to specify one or more macro names that are
-# defined before the preprocessor is started (similar to the -D option of e.g.
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-# recursively expanded use the := operator instead of the = operator.
-# This tag requires that the tag ENABLE_PREPROCESSING is set to YES.
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-PREDEFINED =
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-# If the MACRO_EXPANSION and EXPAND_ONLY_PREDEF tags are set to YES then this
-# tag can be used to specify a list of macro names that should be expanded. The
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-# tag if you want to use a different macro definition that overrules the
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-# If the SKIP_FUNCTION_MACROS tag is set to YES then doxygen's preprocessor will
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-#---------------------------------------------------------------------------
-# Configuration options related to external references
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-
-# The TAGFILES tag can be used to specify one or more tag files. For each tag
-# file the location of the external documentation should be added. The format of
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-# where loc1 and loc2 can be relative or absolute paths or URLs. See the
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-# Note: Each tag file must have a unique name (where the name does NOT include
-# the path). If a tag file is not located in the directory in which doxygen is
-# run, you must also specify the path to the tagfile here.
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-TAGFILES =
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-# When a file name is specified after GENERATE_TAGFILE, doxygen will create a
-# tag file that is based on the input files it reads. See section "Linking to
-# external documentation" for more information about the usage of tag files.
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-GENERATE_TAGFILE =
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-# If the ALLEXTERNALS tag is set to YES all external class will be listed in the
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-ALLEXTERNALS = NO
-
-# If the EXTERNAL_GROUPS tag is set to YES all external groups will be listed in
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-# The default value is: YES.
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-EXTERNAL_GROUPS = YES
-
-# If the EXTERNAL_PAGES tag is set to YES all external pages will be listed in
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-# The default value is: YES.
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-EXTERNAL_PAGES = YES
-
-# The PERL_PATH should be the absolute path and name of the perl script
-# interpreter (i.e. the result of 'which perl').
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-PERL_PATH = /usr/bin/perl
-
-#---------------------------------------------------------------------------
-# Configuration options related to the dot tool
-#---------------------------------------------------------------------------
-
-# If the CLASS_DIAGRAMS tag is set to YES doxygen will generate a class diagram
-# (in HTML and LaTeX) for classes with base or super classes. Setting the tag to
-# NO turns the diagrams off. Note that this option also works with HAVE_DOT
-# disabled, but it is recommended to install and use dot, since it yields more
-# powerful graphs.
-# The default value is: YES.
-
-CLASS_DIAGRAMS = YES
-
-# You can define message sequence charts within doxygen comments using the \msc
-# command. Doxygen will then run the mscgen tool (see:
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-# documentation. The MSCGEN_PATH tag allows you to specify the directory where
-# the mscgen tool resides. If left empty the tool is assumed to be found in the
-# default search path.
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-MSCGEN_PATH =
-
-# You can include diagrams made with dia in doxygen documentation. Doxygen will
-# then run dia to produce the diagram and insert it in the documentation. The
-# DIA_PATH tag allows you to specify the directory where the dia binary resides.
-# If left empty dia is assumed to be found in the default search path.
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-DIA_PATH =
-
-# If set to YES, the inheritance and collaboration graphs will hide inheritance
-# and usage relations if the target is undocumented or is not a class.
-# The default value is: YES.
-
-HIDE_UNDOC_RELATIONS = YES
-
-# If you set the HAVE_DOT tag to YES then doxygen will assume the dot tool is
-# available from the path. This tool is part of Graphviz (see:
-# http://www.graphviz.org/), a graph visualization toolkit from AT&T and Lucent
-# Bell Labs. The other options in this section have no effect if this option is
-# set to NO
-# The default value is: NO.
-
-HAVE_DOT = NO
-
-# The DOT_NUM_THREADS specifies the number of dot invocations doxygen is allowed
-# to run in parallel. When set to 0 doxygen will base this on the number of
-# processors available in the system. You can set it explicitly to a value
-# larger than 0 to get control over the balance between CPU load and processing
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-# Minimum value: 0, maximum value: 32, default value: 0.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_NUM_THREADS = 0
-
-# When you want a differently looking font in the dot files that doxygen
-# generates you can specify the font name using DOT_FONTNAME. You need to make
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-# standard location or by setting the DOTFONTPATH environment variable or by
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-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_FONTNAME = Helvetica
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-# The DOT_FONTSIZE tag can be used to set the size (in points) of the font of
-# dot graphs.
-# Minimum value: 4, maximum value: 24, default value: 10.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_FONTSIZE = 10
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-# By default doxygen will tell dot to use the default font as specified with
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-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_FONTPATH =
-
-# If the CLASS_GRAPH tag is set to YES then doxygen will generate a graph for
-# each documented class showing the direct and indirect inheritance relations.
-# Setting this tag to YES will force the CLASS_DIAGRAMS tag to NO.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-CLASS_GRAPH = YES
-
-# If the COLLABORATION_GRAPH tag is set to YES then doxygen will generate a
-# graph for each documented class showing the direct and indirect implementation
-# dependencies (inheritance, containment, and class references variables) of the
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-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-COLLABORATION_GRAPH = YES
-
-# If the GROUP_GRAPHS tag is set to YES then doxygen will generate a graph for
-# groups, showing the direct groups dependencies.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-GROUP_GRAPHS = YES
-
-# If the UML_LOOK tag is set to YES doxygen will generate inheritance and
-# collaboration diagrams in a style similar to the OMG's Unified Modeling
-# Language.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-UML_LOOK = NO
-
-# If the UML_LOOK tag is enabled, the fields and methods are shown inside the
-# class node. If there are many fields or methods and many nodes the graph may
-# become too big to be useful. The UML_LIMIT_NUM_FIELDS threshold limits the
-# number of items for each type to make the size more manageable. Set this to 0
-# for no limit. Note that the threshold may be exceeded by 50% before the limit
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-# but if the number exceeds 15, the total amount of fields shown is limited to
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-# This tag requires that the tag HAVE_DOT is set to YES.
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-UML_LIMIT_NUM_FIELDS = 10
-
-# If the TEMPLATE_RELATIONS tag is set to YES then the inheritance and
-# collaboration graphs will show the relations between templates and their
-# instances.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-TEMPLATE_RELATIONS = NO
-
-# If the INCLUDE_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are set to
-# YES then doxygen will generate a graph for each documented file showing the
-# direct and indirect include dependencies of the file with other documented
-# files.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-INCLUDE_GRAPH = YES
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-# If the INCLUDED_BY_GRAPH, ENABLE_PREPROCESSING and SEARCH_INCLUDES tags are
-# set to YES then doxygen will generate a graph for each documented file showing
-# the direct and indirect include dependencies of the file with other documented
-# files.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-INCLUDED_BY_GRAPH = YES
-
-# If the CALL_GRAPH tag is set to YES then doxygen will generate a call
-# dependency graph for every global function or class method.
-#
-# Note that enabling this option will significantly increase the time of a run.
-# So in most cases it will be better to enable call graphs for selected
-# functions only using the \callgraph command.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-CALL_GRAPH = NO
-
-# If the CALLER_GRAPH tag is set to YES then doxygen will generate a caller
-# dependency graph for every global function or class method.
-#
-# Note that enabling this option will significantly increase the time of a run.
-# So in most cases it will be better to enable caller graphs for selected
-# functions only using the \callergraph command.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-CALLER_GRAPH = NO
-
-# If the GRAPHICAL_HIERARCHY tag is set to YES then doxygen will graphical
-# hierarchy of all classes instead of a textual one.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-GRAPHICAL_HIERARCHY = YES
-
-# If the DIRECTORY_GRAPH tag is set to YES then doxygen will show the
-# dependencies a directory has on other directories in a graphical way. The
-# dependency relations are determined by the #include relations between the
-# files in the directories.
-# The default value is: YES.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-DIRECTORY_GRAPH = YES
-
-# The DOT_IMAGE_FORMAT tag can be used to set the image format of the images
-# generated by dot.
-# Note: If you choose svg you need to set HTML_FILE_EXTENSION to xhtml in order
-# to make the SVG files visible in IE 9+ (other browsers do not have this
-# requirement).
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-# The default value is: png.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-# If DOT_IMAGE_FORMAT is set to svg, then this option can be set to YES to
-# enable generation of interactive SVG images that allow zooming and panning.
-#
-# Note that this requires a modern browser other than Internet Explorer. Tested
-# and working are Firefox, Chrome, Safari, and Opera.
-# Note: For IE 9+ you need to set HTML_FILE_EXTENSION to xhtml in order to make
-# the SVG files visible. Older versions of IE do not have SVG support.
-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-INTERACTIVE_SVG = NO
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-# The DOT_PATH tag can be used to specify the path where the dot tool can be
-# found. If left blank, it is assumed the dot tool can be found in the path.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_PATH =
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-# The DOTFILE_DIRS tag can be used to specify one or more directories that
-# contain dot files that are included in the documentation (see the \dotfile
-# command).
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-DOTFILE_DIRS =
-
-# The MSCFILE_DIRS tag can be used to specify one or more directories that
-# contain msc files that are included in the documentation (see the \mscfile
-# command).
-
-MSCFILE_DIRS =
-
-# The DIAFILE_DIRS tag can be used to specify one or more directories that
-# contain dia files that are included in the documentation (see the \diafile
-# command).
-
-DIAFILE_DIRS =
-
-# When using plantuml, the PLANTUML_JAR_PATH tag should be used to specify the
-# path where java can find the plantuml.jar file. If left blank, it is assumed
-# PlantUML is not used or called during a preprocessing step. Doxygen will
-# generate a warning when it encounters a \startuml command in this case and
-# will not generate output for the diagram.
-# This tag requires that the tag HAVE_DOT is set to YES.
-
-PLANTUML_JAR_PATH =
-
-# The DOT_GRAPH_MAX_NODES tag can be used to set the maximum number of nodes
-# that will be shown in the graph. If the number of nodes in a graph becomes
-# larger than this value, doxygen will truncate the graph, which is visualized
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-# children of the root node in a graph is already larger than
-# DOT_GRAPH_MAX_NODES then the graph will not be shown at all. Also note that
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-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_GRAPH_MAX_NODES = 50
-
-# The MAX_DOT_GRAPH_DEPTH tag can be used to set the maximum depth of the graphs
-# generated by dot. A depth value of 3 means that only nodes reachable from the
-# root by following a path via at most 3 edges will be shown. Nodes that lay
-# further from the root node will be omitted. Note that setting this option to 1
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-# note that the size of a graph can be further restricted by
-# DOT_GRAPH_MAX_NODES. Using a depth of 0 means no depth restriction.
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-# Set the DOT_TRANSPARENT tag to YES to generate images with a transparent
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-#
-# Warning: Depending on the platform used, enabling this option may lead to
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-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_TRANSPARENT = NO
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-# Set the DOT_MULTI_TARGETS tag to YES allow dot to generate multiple output
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-# The default value is: NO.
-# This tag requires that the tag HAVE_DOT is set to YES.
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-DOT_MULTI_TARGETS = NO
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-# If the GENERATE_LEGEND tag is set to YES doxygen will generate a legend page
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-# This tag requires that the tag HAVE_DOT is set to YES.
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-# If the DOT_CLEANUP tag is set to YES doxygen will remove the intermediate dot
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diff --git a/doc/doxygen_files/favicon.ico b/doc/doxygen_files/favicon.ico
deleted file mode 100644
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diff --git a/doc/doxygen_files/for_developers/coding.F90 b/doc/doxygen_files/for_developers/coding.F90
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--- a/doc/doxygen_files/for_developers/coding.F90
+++ /dev/null
@@ -1,439 +0,0 @@
-!> \page coding_style FORTRAN Style Guide
-!!
-!! This style guide is based on the [Google C++ Style
-!! Guide](google.github.io/styleguide/cppguide.html), which is licensed
-!! under the CC-By 3.0 License. See
-!! https://creativecommons.org/licenses/by/3.0/
-!! for more details. Portions of the text have been modified to apply to
-!! FORTRAN code and reflect style choices made for MusicBox, but many
-!! sections are presented unchanged, starting with this:
-!!
-!! Use common sense and BE CONSISTENT.
-!!
-!! If you are editing code, take a few minutes to look at the code
-!! around you and determine its style. If they use spaces around their if
-!! clauses, you should, too. If their comments have little boxes of stars
-!! around them, make your comments have little boxes of stars around them
-!! too.
-!!
-!! The point of having style guidelines is to have a common vocabulary of
-!! coding so people can concentrate on what you are saying, rather than on
-!! how you are saying it. We present global style rules here so people know
-!! the vocabulary. But local style is also important. If code you add to a
-!! file looks drastically different from the existing code around it, the
-!! discontinuity throws readers out of their rhythm when they go to read
-!! it. Try to avoid this.
-!!
-!! \htmlonly
-!!
-!! \endhtmlonly
-!! ### Modules ###
-!! - \ref coding_modules_structure "Module structure"
-!! - \ref coding_modules_abstract "Modules for abstract types"
-!!
-!! ### Comments ###
-!! - \ref coding_comments_style "Comment style"
-!! - \ref coding_comments_module "File/Module comments"
-!! - \ref coding_comments_type "Type comments"
-!! - \ref coding_comments_function "Function comments"
-!!
-!! \htmlonly
-!!
-!! \endhtmlonly
-!! ### Naming ###
-!! - \ref coding_naming_general "General naming rules"
-!! - \ref coding_naming_file "File names"
-!! - \ref coding_naming_module "Module names"
-!! - \ref coding_naming_type "Type and type member names"
-!! - \ref coding_naming_function "Function and function argument names"
-!! - \ref coding_naming_variable "Variable names"
-!! - \ref coding_naming_constant "Constant names"
-!!
-!! \htmlonly
-!!
-!! \endhtmlonly
-!! ### Functions ###
-!! - \ref coding_functions_short "Write short functions"
-!! - \ref coding_functions_intent "Argument intents"
-!!
-!! ### Formatting ###
-!! - \ref coding_format_case "Pretend FORTRAN is case sensitive"
-!! - \ref coding_format_line_length "Line length"
-!! - \ref coding_format_spaces_tabs "Spaces vs. tabs"
-!! - \ref coding_format_horizontal_whitespace "Horizontal whitespace"
-!! - \ref coding_format_vertical_whitespace "Vertical whitespace"
-!!
-!! \htmlonly
-!!
-!! \endhtmlonly
-!!
-!! \anchor coding_modules_structure
-!! ### Module structure ###
-!!
-!! Modules generally define a single derived type with type-bound
-!! procedures, however this is not strictly enforced. Utility modules
-!! that only include generally useful, short, public functions are
-!! allowed. Modules may also define more than one public derived type if
-!! the defined types are related and module procedures need access to the
-!! types' private data members or type-bound procedures.
-!!
-!! The general structure of a module that defines the \c foo_t type
-!! and is built into the bar library would be included in a file named
-!! \c foo.F90 as:
-!! \code{f90}
-!! ! Copyright (C) 2020 National Center for Atmospheric Research
-!! ! SPDX-License-Identifier: Apache-2.0
-!! !
-!! !> \file
-!! !> The bar_foo module
-!!
-!! !> The foo_t type and related functions
-!! module bar_foo
-!!
-!! use bar_other, only : other_t
-!!
-!! implicit none
-!! private
-!!
-!! public :: foo_t
-!!
-!! !> The foo type
-!! !!
-!! !! [description and examples]
-!! type :: foo_t
-!! private
-!! !> Raw foo value
-!! real(kind=musica_dk) :: foo
-!! contains
-!! !> Do foo
-!! procedure :: do_it
-!! end type foo_t
-!!
-!! contains
-!!
-!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!
-!! !> Do foo
-!! !!
-!! !! [description and examples]
-!! subroutine do_it( this )
-!!
-!! !> Foo
-!! class(foo_t), intent(in) :: this
-!!
-!! ...
-!!
-!! end subroutine do_it
-!!
-!! !!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-!!
-!! end module bar_foo
-!! \endcode
-!!
-!! \anchor coding_modules_abstract
-!! ### Modules for abstract types ###
-!!
-!! Modules whose primary derived type is \c abstract are structured
-!! similar to the style described \ref coding_modules_structure "above",
-!! with extending types in a folder named for the abstract module and an
-!! optional factory module. The files for the abstract \c foo_t type would
-!! be:
-!! \code{bash}
-!! src/
-!! |
-!! |--- foo.F90
-!! |
-!! |--- foo_factory.F90
-!! |
-!! |--- foos/
-!! |
-!! |--- one.F90
-!! |
-!! |--- another.F90
-!! \endcode
-!! where the \c one.F90 file defines the \c foo_one_t extending type and
-!! \c another.F90 defines the \c foo_another_t extending type.
-!!
-!! \anchor coding_comments_style
-!! ### Comment style ###
-!!
-!! MusicBox uses Doxygen
-!! to auto-generate documentation. More information on how to comment your
-!! code for use with Doxygen is described \ref adding_documentation "here".
-!!
-!! \anchor coding_comments_module
-!! ### File/Module comments ###
-!!
-!! Files should contain a single module and begin with the license
-!! boilerplate and Doxygen description of the file and module:
-!! \code{f90}
-!! ! Copyright (C) 2020 National Center for Atmospheric Research
-!! ! SPDX-License-Identifier: Apache-2.0
-!! !
-!! !> \file
-!! !> The bar_foo module
-!!
-!! !> The foo_t type and related functions
-!! module bar_foo
-!!
-!! ...
-!!
-!! end module bar_foo
-!! \endcode
-!! A brief general description of the module is ok, with more detailed
-!! descriptions with example usage included in the type and function
-!! comments. You could also include a more detailed set of instructions
-!! for using the module type(s) in this header formatted as a Doxygen
-!! \c \\page.
-!!
-!! \anchor coding_comments_type
-!! ### Type comments ###
-!!
-!! Every non-obvious type declaration should have an accompanying comment
-!! that describes what it is for and how it should be used.
-!! \code{f90}
-!! !> Iterates over the contents of a gargantuan_table_t.
-!! !! Example:
-!! !! class(gargantuan_table_iterator_t), pointer :: iter
-!! !! iter => table%new_iterator( )
-!! !! do while( iter%next( ) )
-!! !! process( table, iter )
-!! !! end do
-!! !! deallocate( iter )
-!! type :: gargantuan_table_iterator_t
-!! ...
-!! end type gargantuan_table_iterator_t
-!! \endcode
-!! The type comment should provide the reader with enough information to
-!! know how and when to use the type, as well as any additional
-!! considerations necessary to correctly use the type. If an instance of
-!! the type can be accessed by multiple threads, take extra care to document
-!! the rules and invariants surrounding multithreaded use.
-!!
-!! The type comment is often a good place for a small example code snippet
-!! demonstrating a simple and focused usage of the type.
-!!
-!! \anchor coding_comments_function
-!! ### Function comments ###
-!!
-!! Almost every function declaration should have comments immediately
-!! preceding it that describe what the function does and how to use it.
-!! For functions that are simple and obvious
-!! (e.g., simple accessors for obvious properties of the type) a very
-!! brief description is sufficient. These
-!! comments should open with descriptive verbs in the indicative mood
-!! ("Opens the file") rather than verbs in the imperative ("Open the file").
-!! The comment describes the function; it does not tell the function what
-!! to do. In general, these comments do not describe how the function performs
-!! its task. Instead, that should be left to comments in the function
-!! definition.
-!!
-!! Types of things to mention in comments at the function declaration:
-!!
-!! - What the inputs and outputs are. Each argument should have a
-!! Doxygen-style desciption above its definition. If the argument is
-!! a real number the description must include the units - no
-!! exceptions. Units for integer arguments should be included when
-!! applicable.
-!! - If the function allocates memory that the caller must free.
-!! - If there are any performance implications of how a function is used.
-!!
-!! Here is an example:
-!! \code{f90}
-!! !! Returns an iterator for this table. It is the client's
-!! !! responsibility to delete the iterator when it is done with it,
-!! !! and it must not use the iterator once the gargantuan_table_t object
-!! !! on which the iterator was created has been deleted.
-!! !!
-!! !! The iterator is initially positioned at the beginning of the table.
-!! !!
-!! !! This method is equivalent to:
-!! !! class(iterator_t), pointer :: iter
-!! !! iter => table%new_iterator( )
-!! !! call iter%seek("")
-!! !! return
-!! !! If you are going to immediately seek to another place in the
-!! !! returned iterator, it will be faster to use new_iterator( )
-!! !! and avoid the extra seek.
-!! function get_iterator( this )
-!! !> Retruned iterator
-!! class(iterator_t), pointer :: get_iterator
-!! !> Table to get iterator for
-!! class(table_t), intent(in) :: this
-!! ...
-!! end function get_iterator
-!! \endcode
-!!
-!! However, do not be unnecessarily verbose or state the completely obvious.
-!!
-!! \anchor coding_naming_general
-!! ### General naming rules ###
-!!
-!! Optimize for readability using names that would be clear even to people
-!! with a science background but no modelling experience.
-!!
-!! Use names that describe the purpose or intent of the object. Do not worry
-!! about saving horizontal space as it is far more important to make your
-!! code immediately understandable by a new reader. Minimize the use of
-!! abbreviations that would likely be unknown to someone outside your project
-!! (especially acronyms and initialisms). Avoid the use of single letter or
-!! Greek letter variables (\c alpha can mean many different things in
-!! different contexts). If it is not possible to provide a meaningful
-!! name for a variable (e.g., if it is an intermediate variable in a long
-!! mathematical equation), provide the equation in comments to define the
-!! variable. Do not abbreviate by deleting
-!! letters within a word. As a rule of thumb, an abbreviation is probably OK
-!! if it's listed in Wikipedia. Generally speaking, descriptiveness should be
-!! proportional to the name's scope of visibility. For example, \c n may be a
-!! fine name within a 5-line function, but within the scope of a type, it's
-!! likely too vague.
-!!
-!! For the purposes of the naming rules below, a "word" is anything that you
-!! would write in English without internal spaces. This includes
-!! abbreviations, such as acronyms and initialisms. For names written in
-!! mixed case (also sometimes referred to as "camel case" or "Pascal case"),
-!! in which the first letter of each word is capitalized, prefer to capitalize
-!! abbreviations as single words, e.g., \c StartRpc() rather than
-!! \c StartRPC().
-!!
-!! \anchor coding_naming_file
-!! ### File names ###
-!!
-!! Filenames should be all lowercase and include underscores (_).
-!!
-!! Filenames should be the name of the module they contain without the
-!! library prefix. For example, the \c mylib_foo_bar module (which is
-!! built as part of the \c mylib library) would be in a file named \c
-!! foo_bar.F90.
-!!
-!! \anchor coding_naming_module
-!! ### Module names ###
-!!
-!! Module names should be all lowercase and include underscores (_).
-!!
-!! Module names should start with the name of the library or executable
-!! they are a part of, followed by an underscore (_) and the name of the
-!! the primary derived type they define without the \c _t suffix. For
-!! example, if a module defines the \c foo_bar_t type and is built as
-!! part of the \c mylib library, the module name would be
-!! \c mylib_foo_bar.
-!!
-!! \anchor coding_naming_type
-!! ### Type and type member names ###
-!!
-!! Type names should be all lowercase, include underscores (_) between
-!! words, and end in \c _t : e.g., \c foo_bar_t.
-!!
-!! Type data member names should be all lowercase, include
-!! underscores (_), and end with an underscore (_): e.g.,
-!! \c my_member_variable_.
-!!
-!! \anchor coding_naming_function
-!! ### Function and function argument names ###
-!!
-!! Function and function argument names should be all lowercase and
-!! include underscores (_).
-!!
-!! \anchor coding_naming_variable
-!! ### Variable names ###
-!!
-!! The names of variables (including function parameters) and data members
-!! are all lowercase, with underscores between words. Data members of types
-!! additionally have trailing underscores. For instance:
-!! \c a_local_variable, \c a_type_data_member_.
-!!
-!! \anchor coding_naming_constant
-!! ### Constant names ###
-!!
-!! Variables declared \c parameter, and whose value is fixed for the
-!! duration of the program, are named with a leading "k" followed by mixed
-!! case. Underscores can be used as separators in the rare cases where
-!! capitalization cannot be used for separation. For example:
-!! \code{f90}
-!! integer, parameter :: kDaysInAWeek = 7;
-!! integer, parameter :: kAndroid8_0_0 = 24; ! Android 8.0.0
-!! \endcode
-!!
-!! \anchor coding_functions_short
-!! ### Write short functions ###
-!!
-!! Prefer small and focused functions.
-!!
-!! We recognize that long functions are sometimes appropriate, so no hard
-!! limit is placed on functions length. If a function exceeds about 40 lines,
-!! think about whether it can be broken up without harming the structure of
-!! the program.
-!!
-!! Even if your long function works perfectly now, someone modifying it in a
-!! few months may add new behavior. This could result in bugs that are hard
-!! to find. Keeping your functions short and simple makes it easier for other
-!! people to read and modify your code. Small functions are also easier to
-!! test.
-!!
-!! You could find long and complicated functions when working with some code.
-!! Do not be intimidated by modifying existing code: if working with such a
-!! function proves to be difficult, you find that errors are hard to debug,
-!! or you want to use a piece of it in several different contexts, consider
-!! breaking up the function into smaller and more manageable pieces.
-!!
-!! \anchor coding_functions_intent
-!! ### Function argument intents ###
-!!
-!! Include an \c intent for every function argument without exception.
-!! Prefer functions over subroutines with \c intent(out) arguments.
-!! Consider breaking up functions with multiple \c intent(out) arguments.
-!!
-!! \anchor coding_format_case
-!! ### Pretend FORTRAN is case sensitive ###
-!!
-!! Even though FORTRAN is case insensitive, following naming
-!! conventions, including for case, makes the code more readable and
-!! searachable.
-!!
-!! \anchor coding_format_line_length
-!! ### Line length ###
-!!
-!! Wrap code that exceeds 79 characters. For wrapped code, place the
-!! \c & at the 79th position
-!!
-!! \anchor coding_format_spaces_tabs
-!! ### Spaces vs. tabs ###
-!!
-!! Use only spaces, and indent 2 spaces at a time.
-!!
-!! We use spaces for indentation. Do not use tabs in your code. You should
-!! set your editor to emit spaces when you hit the tab key.
-!!
-!! \anchor coding_format_horizontal_whitespace
-!! ### Horizontal whitespace ###
-!!
-!! Use of horizontal whitespace depends on location. Never put trailing
-!! whitespace at the end of a line. Adding trailing whitespace can cause
-!! extra work for others editing the same file, when they merge, as can
-!! removing existing trailing whitespace. So: Don't introduce trailing
-!! whitespace. Remove it if you're already changing that line, or do it in
-!! a separate clean-up operation (preferably when no-one else is working on
-!! the file).
-!! \code{f90}
-!! if( condition ) then ! no space after if, while, select, etc.
-!! do_something( ) ! always space after( and before )
-!! end if ! space after end (end if, end do, etc.)
-!! x = 5 + ( 3 / 12.0 ) ! spaces around operators and () in equations
-!!
-!! function foo( this, bar ) result( foo_result ) ! spaces after( and before )
-!!
-!! ! exceptions to spacing rules
-!! integer(kind=dk), intent(in) :: foo(12) ! variable definitions
-!! foo(:) = 12 ! implicit loops over arrays
-!! write(file_id,*) "foo" ! write statements
-!! \endcode
-!!
-!! \anchor coding_format_vertical_whitespace
-!! ### Vertical whitespace ###
-!!
-!! Try to minimize the use of vertical space while maintaining
-!! readability. FORTRAN is a text heavy language and vertical spacing
-!! can make code easier to read, but excessive vertical spacing means that
-!! less code fits on the screen. Use your judgement, and try to never use
-!! more that one blank line at a time.
-!!
diff --git a/doc/doxygen_files/for_developers/documenting.F90 b/doc/doxygen_files/for_developers/documenting.F90
deleted file mode 100644
index e9be9bf5..00000000
--- a/doc/doxygen_files/for_developers/documenting.F90
+++ /dev/null
@@ -1,82 +0,0 @@
-!*******************************************************************************
-
-!> \page adding_documentation Documenting
-!!
-!! MusicBox uses Doxygen
-!! to generate documentation.
-!! General usage is described in the following sections.
-!! More information can be found in the
-!! Doxygen documentation
-!! .
-!!
-!! \section doc_general_usage General Documentation Style
-!!
-!! Placing a ``!>`` at the beginning of a
-!! comment block and ``!!`` on lines 2+ of a comment block will signal Doxygen
-!! to include these comments in the documentation.
-!! Comments directly above a
-!! function or subroutine can be used to document the purpose, usage and
-!! science basis of the code.
-!! Comments directly above a dummy variable can be
-!! used to describe the variable.
-!!
-!! \subsection doc_general_formulas Formulas
-!!
-!! Math formulas can be included in \f$\LaTeX\f$ format between \c \\f$ and \c \\f$
-!! flags for in-line formulas or \\f[ and \\f] flags for separate formula
-!! blocks.
-!! For example, the following text:
-!! \code{.f90}
-!! !! here, \f$i \in 1...10\f$.
-!! \endcode
-!! is rendered as :
-!!
-!! here, \f$i \in 1...10\f$.
-!!
-!! \subsection doc_gen_markdown_html Markdown and HTML
-!!
-!! Markdown and
-!! HTML commands
-!! can be included in the comments and will be rendered by Doxygen when
-!! building the documentation.
-!!
-!! \subsection doc_gen_citations Citations
-!!
-!! Citations can be included using the \c \\cite flag followed by the name
-!! of the citation as specified in \c doc/references.bib. If a url is included
-!! for the reference in the BibTeX file, it will be hyperlinked by Doxygen.
-!!
-!! \subsection doc_gen_example Example
-!!
-!! Here is an example of a function with Doxygen comments:
-!! \code{.f90}
-!! !> A brief description of my new function
-!! !! More detailed information is included here, including a really
-!! !! cool equation
-!! !! \f[
-!! !! k = a e^{-k_B T}
-!! !! \f]
-!! !! and maybe a reference to published work \cite Me2018
-!! function get_rate( pre_exp_factor__s, temperature__K )
-!!
-!! !> Reaction rate [\f$s^{-1}\f$]
-!! real(kind=mflt) :: get_rate
-!! !> Pre-exponential factor [\f$s^{-1}\f$]
-!! real(kind=mflt), intent(in) :: pre_exp_factor__s
-!! !> Temperature [K]
-!! real(kind=mflt), intent(in) :: temperature__K
-!!
-!! !...
-!!
-!! end function get_rate
-!! \endcode
-!!
-!! \subsection doc_general_bugs_and_todos Bugs and Future Work
-!!
-!! The \c \\bug and \c \\todo flags can be used to document bugs in the code
-!! and suggestions for improvements. The detailed function/subroutine
-!! documentation will include \c bug and/or \c todo sections when these
-!! flags are used. Additionally, Doxygen assembles a
-!! \ref bug and a \ref todo from these flagged comments.
-!!
-!! \bug Doxygen doesn't compile a bug list without at least one bug
diff --git a/doc/doxygen_files/header.html b/doc/doxygen_files/header.html
deleted file mode 100644
index 03a108e9..00000000
--- a/doc/doxygen_files/header.html
+++ /dev/null
@@ -1,63 +0,0 @@
-
-
-
-
-MusicBox Documentation
-
-
-
-
-
-
-
-
-
-$projectname: $title
-$title
-
-
-
-$treeview
-$search
-$mathjax
-
-$extrastylesheet
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- $projectname
- $projectnumber
-
- $projectbrief
-
-
-
-
-
- $projectbrief
-
-
-
-
-
- $searchbox
-
-
-
-
-
-
-
-
diff --git a/doc/doxygen_files/mainpage.F90 b/doc/doxygen_files/mainpage.F90
deleted file mode 100644
index d17c6e14..00000000
--- a/doc/doxygen_files/mainpage.F90
+++ /dev/null
@@ -1,61 +0,0 @@
-!> \mainpage MusicBox Documentation
-!! MusicBox implements the MUSICA library to solve atmospheric chemistry
-!! and physics in a box or column. It is intended to provide access for
-!! scientists and educations with little or no modeling experience to
-!! advanced atmospheric simulations, which can be configured to include
-!! novel chemical/physical processes.
-!!
-!! \htmlonly
-!!
-!! \endhtmlonly
-!! \anchor main_music_box_and_you
-!! ### MusicBox and You ###
-!!
-!! - \subpage music_box_and_you "Installing"
-!! - \ref music_box_and_you_input_data "Input Data"
-!! - \ref music_box_and_you_running "Running the Model"
-!! - \ref music_box_and_you_results "Results"
-!!
-!! \anchor main_the_science
-!! ### The Science of MusicBox ###
-!!
-!! - \subpage the_science_chemistry "Chemistry"
-!! - \ref the_science_aerosols "Aerosols"
-!!
-!! \htmlonly
-!!
-!! \endhtmlonly
-!! \anchor main_for_developers
-!! ### For Developers ###
-!!
-!! - \ref coding_style "Coding style"
-!! - \ref adding_documentation "Documenting the code"
-!!
-!!
Known Issues
-!!
-!! Todo List
-!!
-!! Bug List
-!!
-!! \htmlonly
-!!
-!!
License
-!!
-!!
-!! Copyright (C) 2020 National Center for Atmospheric Research
-!!
-!! Licensed under the Apache License, Version 2.0 (the "License");
-!! you may not use this file except in compliance with the License.
-!! You may obtain a copy of the License at
-!!
-!!
-!! http://www.apache.org/licenses/LICENSE-2.0
-!!
-!! Unless required by applicable law or agreed to in writing, software
-!! distributed under the License is distributed on an "AS IS" BASIS,
-!! WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
-!! See the License for the specific language governing permissions and
-!! limitations under the License.
-!!
-!!
-!! \endhtmlonly
diff --git a/doc/doxygen_files/music_box_and_you.F90 b/doc/doxygen_files/music_box_and_you.F90
deleted file mode 100644
index 8ec36633..00000000
--- a/doc/doxygen_files/music_box_and_you.F90
+++ /dev/null
@@ -1,45 +0,0 @@
-
-!> \page music_box_and_you MusicBox and You
-!!
-!! \anchor music_box_and_you_installing
-!! ### Installing ###
-!!
-!! The simplest option for running MusicBox is using [Docker Desktop]
-!! (https://www.docker.com/get-started) , which does
-!! not require MusicBox to be installed locally. Instructions for
-!! running MusicBox with Docker Desktop are in the MusicBox
-!! [README](https://github.com/NCAR/music-box).
-!!
-!! MusicBox has a number of dependencies that must be available for a
-!! local installation including fortran and c compilers, NetCDF, python,
-!! Node.js, CMake, and json-fortran. Until more detailed instructions
-!! are provided, the easiest way to install MusicBox on a new system is
-!! by following the workflow described in the \c Dockerfile in the root
-!! \c music-box directory.
-!!
-!! \todo add detailed installation instructions to documentation
-!!
-!! \anchor music_box_and_you_input_data
-!! ### Input Data ###
-!!
-!! \todo add input data documentation as new input data sources are
-!! allowed
-!!
-!! \anchor music_box_and_you_running
-!! ### Running the Model ###
-!!
-!! The MusicBox executable takes a single command-line argument, which
-!! is the path to a model configuration file:
-!! \code{.f90}
-!! ./music_box config.json
-!! \endcode
-!!
-!! A number of example configurations are located in the \c
-!! music-box/examples folder, with descriptions of the example scenario
-!! and instructions for use.
-!!
-!! \anchor music_box_and_you_results
-!! ### Results ###
-!!
-!! \todo add description of results to documentation
-!!
diff --git a/doc/doxygen_files/musica.png b/doc/doxygen_files/musica.png
deleted file mode 100644
index ee1f18ed..00000000
Binary files a/doc/doxygen_files/musica.png and /dev/null differ
diff --git a/doc/doxygen_files/references.bib b/doc/doxygen_files/references.bib
deleted file mode 100644
index 20a727e1..00000000
--- a/doc/doxygen_files/references.bib
+++ /dev/null
@@ -1,13 +0,0 @@
-@article{SomeOne2018,
-abstract = {Abstract Text},
-author = {One, S. and One-Else, S.},
-doi = {10.1234/414-134i1},
-journal = {Atmospheric Chemistry and Physics},
-month = {dec},
-number = {23},
-pages = {11735--11755},
-title = {Article title},
-url = {http://www.atmos-chem-phys.net/13/11735/2018/},
-volume = {13},
-year = {2018}
-}
diff --git a/doc/doxygen_files/science.F90 b/doc/doxygen_files/science.F90
deleted file mode 100644
index 4ffb3ca7..00000000
--- a/doc/doxygen_files/science.F90
+++ /dev/null
@@ -1,13 +0,0 @@
-
-!> \page the_science The Science of MusicBox
-!!
-!! \anchor the_science_chemistry
-!! ### Chemistry ###
-!!
-!! \todo add description of chemistry to documentation
-!!
-!! \anchor the_science_aerosols
-!! ### Aerosols ###
-!!
-!! \todo add description of aerosol science to documentation
-!!
diff --git a/docker/Dockerfile.docs b/docker/Dockerfile.docs
new file mode 100644
index 00000000..11cc4dc3
--- /dev/null
+++ b/docker/Dockerfile.docs
@@ -0,0 +1,24 @@
+FROM fedora:37
+
+RUN dnf -y update \
+ && dnf -y install \
+ git \
+ make \
+ python3 \
+ python3-pip \
+ && dnf clean all
+
+COPY . /music-box/
+
+WORKDIR /music-box
+
+RUN pip3 install -e .
+
+ARG SUFFIX=""
+ENV SWITCHER_SUFFIX=$SUFFIX
+
+RUN echo "The suffix is '$SWITCHER_SUFFIX'"
+
+RUN cd docs \
+ && pip install -r requirements.txt \
+ && make html
\ No newline at end of file
diff --git a/docker_push b/docker_push
deleted file mode 100755
index 622a58a5..00000000
--- a/docker_push
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-curl -fsSL "https://github.com/docker/docker-credential-helpers/releases/download/v0.6.0/docker-credential-pass-v0.6.0-amd64.tar.gz" | tar xv
-chmod + $(pwd)/docker-credential-pass
-
-gpg --batch --gen-key <<-EOF
-%echo Generating a standard key
-Key-Type: DSA
-Key-Length: 1024
-Subkey-Type: ELG-E
-Subkey-Length: 1024
-Name-Real: Meshuggah Rocks
-Name-Email: meshuggah@example.com
-Expire-Date: 0
-# Do a commit here, so that we can later print "done" :-)
-%commit
-%echo done
-EOF
-
-key=$(gpg --no-auto-check-trustdb --list-secret-keys | grep ^sec | cut -d/ -f2 | cut -d" " -f1)
-pass init $key
-
-echo "$DOCKER_PASSWORD" | docker login -u "$DOCKER_USERNAME" --password-stdin
-docker build -t ncar/music-box . --build-arg TAG_ID=chapman
-docker push ncar/music-box
diff --git a/docs/Makefile b/docs/Makefile
new file mode 100644
index 00000000..d0c3cbf1
--- /dev/null
+++ b/docs/Makefile
@@ -0,0 +1,20 @@
+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS ?=
+SPHINXBUILD ?= sphinx-build
+SOURCEDIR = source
+BUILDDIR = build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+ @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+ @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
diff --git a/docs/make.bat b/docs/make.bat
new file mode 100644
index 00000000..747ffb7b
--- /dev/null
+++ b/docs/make.bat
@@ -0,0 +1,35 @@
+@ECHO OFF
+
+pushd %~dp0
+
+REM Command file for Sphinx documentation
+
+if "%SPHINXBUILD%" == "" (
+ set SPHINXBUILD=sphinx-build
+)
+set SOURCEDIR=source
+set BUILDDIR=build
+
+%SPHINXBUILD% >NUL 2>NUL
+if errorlevel 9009 (
+ echo.
+ echo.The 'sphinx-build' command was not found. Make sure you have Sphinx
+ echo.installed, then set the SPHINXBUILD environment variable to point
+ echo.to the full path of the 'sphinx-build' executable. Alternatively you
+ echo.may add the Sphinx directory to PATH.
+ echo.
+ echo.If you don't have Sphinx installed, grab it from
+ echo.https://www.sphinx-doc.org/
+ exit /b 1
+)
+
+if "%1" == "" goto help
+
+%SPHINXBUILD% -M %1 %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+goto end
+
+:help
+%SPHINXBUILD% -M help %SOURCEDIR% %BUILDDIR% %SPHINXOPTS% %O%
+
+:end
+popd
diff --git a/docs/requirements.txt b/docs/requirements.txt
new file mode 100644
index 00000000..031619df
--- /dev/null
+++ b/docs/requirements.txt
@@ -0,0 +1,5 @@
+sphinx
+sphinx-book-theme
+sphinx-copybutton
+sphinx-design
+sphinxcontrib-bibtex
\ No newline at end of file
diff --git a/docs/source/_static/MusicBox.svg b/docs/source/_static/MusicBox.svg
new file mode 100644
index 00000000..f6f91d84
--- /dev/null
+++ b/docs/source/_static/MusicBox.svg
@@ -0,0 +1 @@
+
\ No newline at end of file
diff --git a/docs/source/_static/custom.css b/docs/source/_static/custom.css
new file mode 100644
index 00000000..cee0af4b
--- /dev/null
+++ b/docs/source/_static/custom.css
@@ -0,0 +1,7 @@
+.sd-card-img-top {
+ width: 33% !important;
+ display: block;
+ margin-left: auto;
+ margin-right: auto;
+ margin-top: 10px;
+}
diff --git a/docs/source/_static/favicon.png b/docs/source/_static/favicon.png
new file mode 100644
index 00000000..19aea527
Binary files /dev/null and b/docs/source/_static/favicon.png differ
diff --git a/docs/source/_static/index_api.svg b/docs/source/_static/index_api.svg
new file mode 100644
index 00000000..900ebdd7
--- /dev/null
+++ b/docs/source/_static/index_api.svg
@@ -0,0 +1,97 @@
+
+
+
+
+
+
+
+
+
+ image/svg+xml
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/docs/source/_static/index_contribute.svg b/docs/source/_static/index_contribute.svg
new file mode 100644
index 00000000..d8cf8054
--- /dev/null
+++ b/docs/source/_static/index_contribute.svg
@@ -0,0 +1,76 @@
+
+
+
+
+
+
+
+
+
+ image/svg+xml
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/docs/source/_static/index_getting_started.svg b/docs/source/_static/index_getting_started.svg
new file mode 100644
index 00000000..2aa51ac0
--- /dev/null
+++ b/docs/source/_static/index_getting_started.svg
@@ -0,0 +1,66 @@
+
+
+
+
+
+
+
+
+
+ image/svg+xml
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/docs/source/_static/index_user_guide.svg b/docs/source/_static/index_user_guide.svg
new file mode 100644
index 00000000..5d776b32
--- /dev/null
+++ b/docs/source/_static/index_user_guide.svg
@@ -0,0 +1,67 @@
+
+
+
+
+
+
+
+
+
+ image/svg+xml
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/docs/source/_static/switcher.json b/docs/source/_static/switcher.json
new file mode 100644
index 00000000..9c2b2b2e
--- /dev/null
+++ b/docs/source/_static/switcher.json
@@ -0,0 +1,7 @@
+[
+ {
+ "name": "dev",
+ "version": "dev",
+ "url": "https://ncar.github.io/music-box/branch/main/"
+ }
+]
\ No newline at end of file
diff --git a/docs/source/api/acom_music_box.rst b/docs/source/api/acom_music_box.rst
new file mode 100644
index 00000000..176c4635
--- /dev/null
+++ b/docs/source/api/acom_music_box.rst
@@ -0,0 +1,117 @@
+MusicBox
+========
+
+Submodules
+----------
+
+acom\_music\_box.music\_box module
+----------------------------------
+
+.. automodule:: acom_music_box.music_box
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_conditions module
+----------------------------------------------
+
+.. automodule:: acom_music_box.music_box_conditions
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_evolving\_conditions module
+--------------------------------------------------------
+
+.. automodule:: acom_music_box.music_box_evolving_conditions
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_model\_options module
+--------------------------------------------------
+
+.. automodule:: acom_music_box.music_box_model_options
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_product module
+-------------------------------------------
+
+.. automodule:: acom_music_box.music_box_product
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_reactant module
+--------------------------------------------
+
+.. automodule:: acom_music_box.music_box_reactant
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_reaction module
+--------------------------------------------
+
+.. automodule:: acom_music_box.music_box_reaction
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_reaction\_list module
+--------------------------------------------------
+
+.. automodule:: acom_music_box.music_box_reaction_list
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_reaction\_rate module
+--------------------------------------------------
+
+.. automodule:: acom_music_box.music_box_reaction_rate
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_species module
+-------------------------------------------
+
+.. automodule:: acom_music_box.music_box_species
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_species\_concentration module
+----------------------------------------------------------
+
+.. automodule:: acom_music_box.music_box_species_concentration
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.music\_box\_species\_list module
+-------------------------------------------------
+
+.. automodule:: acom_music_box.music_box_species_list
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+acom\_music\_box.utils module
+-----------------------------
+
+.. automodule:: acom_music_box.utils
+ :members:
+ :undoc-members:
+ :show-inheritance:
+
+Module contents
+---------------
+
+.. automodule:: acom_music_box
+ :members:
+ :undoc-members:
+ :show-inheritance:
diff --git a/docs/source/api/index.rst b/docs/source/api/index.rst
new file mode 100644
index 00000000..3e09626f
--- /dev/null
+++ b/docs/source/api/index.rst
@@ -0,0 +1,8 @@
+###
+API
+###
+
+.. toctree::
+ :maxdepth: 4
+
+ acom_music_box
diff --git a/docs/source/conf.py b/docs/source/conf.py
new file mode 100644
index 00000000..280f1f1f
--- /dev/null
+++ b/docs/source/conf.py
@@ -0,0 +1,55 @@
+import sys
+import os
+import datetime
+import acom_music_box
+sys.path.insert(0, os.path.abspath('..'))
+
+# Configuration file for the Sphinx documentation builder.
+#
+# For the full list of built-in configuration values, see the documentation:
+# https://www.sphinx-doc.org/en/master/usage/configuration.html
+
+# -- Project information -----------------------------------------------------
+# https://www.sphinx-doc.org/en/master/usage/configuration.html#project-information
+
+version = acom_music_box.__version__
+project = f'Music Box ({version})'
+copyright = f'2024-{datetime.datetime.now().year}, NCAR/UCAR'
+author = 'NCAR/UCAR'
+
+suffix = os.getenv("SWITCHER_SUFFIX", "")
+release = f'{version}{suffix}'
+
+# -- General configuration ---------------------------------------------------
+# https://www.sphinx-doc.org/en/master/usage/configuration.html#general-configuration
+
+extensions = [
+ 'sphinx.ext.autodoc',
+ 'sphinx_copybutton',
+ 'sphinx_design',
+]
+
+templates_path = ['_templates']
+exclude_patterns = []
+
+# -- Options for HTML output -------------------------------------------------
+# https://www.sphinx-doc.org/en/master/usage/configuration.html#options-for-html-output
+
+html_static_path = ['_static']
+html_theme = 'pydata_sphinx_theme'
+
+html_theme_options = {
+ "navbar_start": ["navbar-logo", "version-switcher"],
+ "external_links": [],
+ "github_url": "https://github.com/NCAR/music-box",
+ "navbar_end": ["theme-switcher", "navbar-icon-links"],
+ "pygment_light_style": "tango",
+ "pygment_dark_style": "monokai"
+}
+
+html_css_files = [
+ 'custom.css'
+]
+
+html_favicon = '_static/favicon.png'
+html_logo = "_static/MusicBox.svg"
diff --git a/docs/source/contributing/index.rst b/docs/source/contributing/index.rst
new file mode 100644
index 00000000..6bfafddf
--- /dev/null
+++ b/docs/source/contributing/index.rst
@@ -0,0 +1,3 @@
+############
+Contributing
+############
\ No newline at end of file
diff --git a/docs/source/getting_started.rst b/docs/source/getting_started.rst
new file mode 100644
index 00000000..64446728
--- /dev/null
+++ b/docs/source/getting_started.rst
@@ -0,0 +1,3 @@
+###############
+Getting Started
+###############
\ No newline at end of file
diff --git a/docs/source/index.rst b/docs/source/index.rst
new file mode 100644
index 00000000..29b41629
--- /dev/null
+++ b/docs/source/index.rst
@@ -0,0 +1,65 @@
+.. acom_music_box documentation master file, created by
+ sphinx-quickstart on Mon Apr 29 18:31:30 2024.
+ You can adapt this file completely to your liking, but it should at least
+ contain the root `toctree` directive.
+
+..
+.. # (over and under) for module headings
+.. = for sections
+.. - for subsections
+.. ^ for subsubsections
+.. ~ for subsubsubsections
+.. " for paragraphs
+
+#####################################
+Welcome to Music Box's documentation!
+#####################################
+
+.. grid:: 1 1 2 2
+ :gutter: 2
+
+ .. grid-item-card:: Getting started
+ :img-top: _static/index_getting_started.svg
+ :link: getting_started
+ :link-type: doc
+
+ Check out the getting started guide to install music box.
+
+ .. grid-item-card:: User guide
+ :img-top: _static/index_user_guide.svg
+ :link: user_guide/index
+ :link-type: doc
+
+ Learn how to configure music box for your mechanisms here!
+
+ .. grid-item-card:: API reference
+ :img-top: _static/index_api.svg
+ :link: api/index
+ :link-type: doc
+
+ The source code for music box is heavily documented. This reference will help you understand the internals of music box.
+
+ .. grid-item-card:: Contributors guide
+ :img-top: _static/index_contribute.svg
+ :link: contributing/index
+ :link-type: doc
+
+ If you'd like to contribute some new science code or update the docs,
+ checkout the contributors guide!
+
+
+.. toctree::
+ :maxdepth: 2
+ :caption: Contents:
+
+ getting_started
+ user_guide/index
+ api/index
+ contributing/index
+ citing_and_bibliography/index
+
+Indices and tables
+==================
+
+* :ref:`genindex`
+* :ref:`search`
diff --git a/docs/source/user_guide/index.rst b/docs/source/user_guide/index.rst
new file mode 100644
index 00000000..7875f3ca
--- /dev/null
+++ b/docs/source/user_guide/index.rst
@@ -0,0 +1,3 @@
+##########
+User Guide
+##########
\ No newline at end of file
diff --git a/etc/casper/README.md b/etc/casper/README.md
deleted file mode 100644
index 6ac155ee..00000000
--- a/etc/casper/README.md
+++ /dev/null
@@ -1,54 +0,0 @@
-# Building MusicBox on CASPER
-
-## Get the source code
-
-- Copy one of the build scripts in this folder to GLADE, depending on what compilers you would like to use.
-
-- Log in to CASPER and start an interactive session (BASH shell)
-
-- Create a directory to build MusicBox in:
-
-```
-mkdir my-music-box-build
-```
-
-- Create an environment variable named `MUSIC_BOX_HOME` pointing to the absolute path of your build directory:
-
-```
-export MUSIC_BOX_HOME=/path/to/my-music-box-build
-```
-
-## Build MusicBox
-
-Choose one of the following options, replacing `/path/to/` with the path to the directory you copied the build script to.
-
-### Option 1: Build with Intel compilers
-With the Intel compilers, you have the option of generating a set of module files during the build that can be used with the LMOD environment module system on CHEYENNE and CASPER. To generate the module files, create an environment variable named `MUSIC_BOX_MODULE_ROOT` pointing to the absolute path of your `modulefiles/` folder:
-
-```
-export MUSIC_BOX_MODULE_ROOT=/path/to/my/modulefiles
-```
-
-To build MusicBox, run:
-
-```
-cd $MUSIC_BOX_HOME
-. /path/to/build_music_box_casper_intel.sh
-```
-
-### Option 2: Build with GNU compilers
-```
-cd $MUSIC_BOX_HOME
-. /path/to/build_music_box_casper_gnu.sh
-```
-
-## Run MusicBox
-
-- Run the tests
-
-```
-cd $MUSIC_BOX_HOME/music-box/build
-make test
-```
-
-- The executable will be here: `$MUSIC_BOX_HOME/music-box/build/music-box`
\ No newline at end of file
diff --git a/etc/casper/build_music_box_casper_gnu.sh b/etc/casper/build_music_box_casper_gnu.sh
deleted file mode 100644
index 2eba7c90..00000000
--- a/etc/casper/build_music_box_casper_gnu.sh
+++ /dev/null
@@ -1,135 +0,0 @@
-# Downloads and build MusicBox and its dependencies on CASPER using GNU compilers
-#
-# The MUSIC_BOX_HOME environment variable must be set to the directory to build Music
-# in prior to calling this script.
-
-
-module purge
-module load gnu/10.1.0
-module load openblas/0.3.9
-module load ncarenv/1.3
-module load netcdf/4.7.4
-module load ncarcompilers/0.5.0
-module load cmake/3.18.2
-module load gsl/2.6
-
-if [[ -z "${MUSIC_BOX_HOME}" ]]; then
- echo "You must set the MUSIC_BOX_HOME environment variable to the directory where MusicBox should be built."
- return
-fi
-
-if [[ ! -d "${MUSIC_BOX_HOME}" ]]; then
- echo "MUSIC_BOX_HOME must point to an existing directory"
- return
-fi
-
-echo "Building MusicBox"
-
-# get source code
-cd ${MUSIC_BOX_HOME}
-curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz
-curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.1.tar.gz
-git clone --recurse-submodules https://github.com/NCAR/music-box.git
-
-# extract
-cd ${MUSIC_BOX_HOME}
-cp music-box/libs/camp/cvode-3.4-alpha.tar.gz .
-tar -zxf SuiteSparse-5.1.0.tar.gz
-tar -zxf 8.2.1.tar.gz
-tar -zxf cvode-3.4-alpha.tar.gz
-
-INSTALL_ROOT=$MUSIC_BOX_HOME/install
-mkdir -p $INSTALL_ROOT
-
-# Suite Sparse
-SUITE_SPARSE_ROOT=$MUSIC_BOX_HOME/SuiteSparse
-export SUITE_SPARSE_HOME=$INSTALL_ROOT/suitesparse-gnu-5.1.0
-mkdir -p $SUITE_SPARSE_HOME
-cd $SUITE_SPARSE_ROOT
-sed -i 's/\-openmp/\-qopenmp/' SuiteSparse_config/SuiteSparse_config.mk
-make install INSTALL=$SUITE_SPARSE_HOME BLAS="-lopenblas" LAPACK="-lopenblas"
-
-# json-fortran
-JSON_FORTRAN_ROOT=$MUSIC_BOX_HOME/json-fortran-8.2.1
-export JSON_FORTRAN_HOME=$INSTALL_ROOT/jsonfortran-gnu-8.2.1
-cd $JSON_FORTRAN_ROOT
-mkdir -p build
-cd build
-cmake -D SKIP_DOC_GEN:BOOL=TRUE -D CMAKE_INSTALL_PREFIX=$INSTALL_ROOT ..
-make install
-mkdir -p $JSON_FORTRAN_HOME/lib/shared
-mv $JSON_FORTRAN_HOME/lib/*.so* $JSON_FORTRAN_HOME/lib/shared
-
-# CVODE
-SUNDIALS_ROOT=$MUSIC_BOX_HOME/cvode-3.4-alpha
-export SUNDIALS_HOME=$INSTALL_ROOT/cvode-gnu-3.4-alpha
-mkdir -p $SUNDIALS_HOME
-cd $SUNDIALS_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_BUILD_TYPE=release \
- -D BUILD_SHARED_LIBS:BOOL=FALSE \
- -D MPI_ENABLE:BOOL=TRUE \
- -D KLU_ENABLE:BOOL=TRUE \
- -D KLU_LIBRARY_DIR=$SUITE_SPARSE_HOME/lib \
- -D KLU_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D CMAKE_INSTALL_PREFIX=$SUNDIALS_HOME \
- ..
-make install
-
-# CAMP
-CAMP_ROOT=$MUSIC_BOX_HOME/music-box/libs/camp
-export CAMP_HOME=$CAMP_ROOT/build
-mkdir -p $CAMP_HOME
-cd $CAMP_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=gcc \
- -D CMAKE_Fortran_COMPILER=gfortran \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D ENABLE_JSON=ON \
- -D ENABLE_SUNDIALS=ON \
- -D ENABLE_GSL=ON \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- ..
-make
-
-# MusicBox
-MUSIC_BOX_ROOT=$MUSIC_BOX_HOME/music-box
-cd $MUSIC_BOX_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=gcc \
- -D CMAKE_Fortran_COMPILER=gfortran \
- -D ENABLE_MICM_TESTS=OFF \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- -D CAMP_LIB=$CAMP_HOME/libcamp.a \
- -D CAMP_INCLUDE_DIR=$CAMP_HOME \
- ..
-make
-
diff --git a/etc/casper/build_music_box_casper_intel.sh b/etc/casper/build_music_box_casper_intel.sh
deleted file mode 100644
index de0c5fb9..00000000
--- a/etc/casper/build_music_box_casper_intel.sh
+++ /dev/null
@@ -1,251 +0,0 @@
-# Downloads and build MusicBox and its dependencies on CASPER using Intel compilers
-#
-# The MUSIC_BOX_HOME environment variable must be set to the directory to build Music
-# in prior to calling this script.
-
-module purge
-module load ncarenv/1.3
-module load intel/19.1.1
-module load ncarcompilers/0.5.0
-module load mkl/2020.0.1
-module load netcdf/4.7.3
-module load cmake/3.18.2
-module load gsl/2.6
-
-if [[ -z "${MUSIC_BOX_HOME}" ]]; then
- echo "You must set the MUSIC_BOX_HOME environment variable to the directory where MusicBox should be built."
- echo "You can optionally set the MUSIC_BOX_MODULE_ROOT environment variable to the directory where you " \\
- "would like module files to be put."
- return
-fi
-
-if [[ ! -d "${MUSIC_BOX_HOME}" ]]; then
- echo "MUSIC_BOX_HOME must point to an existing directory"
- return
-fi
-
-echo "Building MusicBox"
-
-# get source code
-cd ${MUSIC_BOX_HOME}
-curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz
-curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.1.tar.gz
-git clone --recurse-submodules https://github.com/NCAR/music-box.git
-
-# extract
-cd ${MUSIC_BOX_HOME}
-cp music-box/libs/camp/cvode-3.4-alpha.tar.gz .
-tar -zxf SuiteSparse-5.1.0.tar.gz
-tar -zxf 8.2.1.tar.gz
-tar -zxf cvode-3.4-alpha.tar.gz
-
-INSTALL_ROOT=$MUSIC_BOX_HOME/install
-mkdir -p $INSTALL_ROOT
-
-# Suite Sparse
-SUITE_SPARSE_ROOT=$MUSIC_BOX_HOME/SuiteSparse
-export SUITE_SPARSE_HOME=$INSTALL_ROOT/suitesparse-intel-5.1.0
-mkdir -p $SUITE_SPARSE_HOME
-cd $SUITE_SPARSE_ROOT
-sed -i 's/\-openmp/\-qopenmp/' SuiteSparse_config/SuiteSparse_config.mk
-make install INSTALL=$SUITE_SPARSE_HOME BLAS="-lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lm" LAPACK=""
-
-# json-fortran
-JSON_FORTRAN_ROOT=$MUSIC_BOX_HOME/json-fortran-8.2.1
-export JSON_FORTRAN_HOME=$INSTALL_ROOT/jsonfortran-intel-8.2.1
-cd $JSON_FORTRAN_ROOT
-mkdir -p build
-cd build
-cmake -D SKIP_DOC_GEN:BOOL=TRUE -D CMAKE_INSTALL_PREFIX=$INSTALL_ROOT ..
-make install
-mkdir -p $JSON_FORTRAN_HOME/lib/shared
-mv $JSON_FORTRAN_HOME/lib/*.so* $JSON_FORTRAN_HOME/lib/shared
-
-# CVODE
-SUNDIALS_ROOT=$MUSIC_BOX_HOME/cvode-3.4-alpha
-export SUNDIALS_HOME=$INSTALL_ROOT/cvode-intel-3.4-alpha
-mkdir -p $SUNDIALS_HOME
-cd $SUNDIALS_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_BUILD_TYPE=release \
- -D BUILD_SHARED_LIBS:BOOL=FALSE \
- -D MPI_ENABLE:BOOL=TRUE \
- -D KLU_ENABLE:BOOL=TRUE \
- -D KLU_LIBRARY_DIR=$SUITE_SPARSE_HOME/lib \
- -D KLU_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D CMAKE_INSTALL_PREFIX=$SUNDIALS_HOME \
- ..
-make install
-
-# CAMP
-CAMP_ROOT=$MUSIC_BOX_HOME/music-box/libs/camp
-export CAMP_HOME=$CAMP_ROOT/build
-mkdir -p $CAMP_HOME
-cd $CAMP_ROOT
-sed -i "s/'unit_test_rxn_arrhenius_t()'/unit_test_rxn_arrhenius_t()/" CMakeLists.txt
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=icc \
- -D CMAKE_Fortran_COMPILER=ifort \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D ENABLE_JSON=ON \
- -D ENABLE_SUNDIALS=ON \
- -D ENABLE_MPI=OFF \
- -D ENABLE_GSL=ON \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- ..
-make
-
-# MusicBox
-MUSIC_BOX_ROOT=$MUSIC_BOX_HOME/music-box
-cd $MUSIC_BOX_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=icc \
- -D CMAKE_Fortran_COMPILER=ifort \
- -D ENABLE_MICM_TESTS=OFF \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- -D CAMP_LIB=$CAMP_HOME/libcamp.a \
- -D CAMP_INCLUDE_DIR=$CAMP_HOME \
- ..
-make
-
-# Set up environment module files, if a MUSIC_BOX_MODULE_ROOT folder exists
-
-if [[ -z "${MUSIC_BOX_MODULE_ROOT}" ]]; then
- return
-fi
-
-if [[ ! -d "${MUSIC_BOX_MODULE_ROOT}" ]]; then
- echo "MUSIC_BOX_MODULE_ROOT must point to an existing directory"
- return
-fi
-
-echo "Outputting environment module files"
-
-# set up environment module folders
-MODULE_ROOT=$MUSIC_BOX_MODULE_ROOT
-mkdir -p $MODULE_ROOT
-
-SUITE_SPARSE_MODULE=$MODULE_ROOT/suite-sparse/5.1.0
-mkdir -p $SUITE_SPARSE_MODULE
-cp -r $SUITE_SPARSE_HOME/include $SUITE_SPARSE_MODULE
-cp -r $SUITE_SPARSE_HOME/lib $SUITE_SPARSE_MODULE
-printf "help([[\n"\
-"For detailed instructions, go to:\n"\
-" https://people.engr.tamu.edu/davis/suitesparse.html\n"\
-"\n"\
-"]])\n"\
-"whatis(\"Version: 5.1.0\")\n"\
-"whatis(\"URL: https://people.engr.tamu.edu/davis/suitesparse.html\")\n"\
-"whatis(\"Description: A suite of sparse matrix software\")\n"\
-"always_load(\"intel/19.1.1\", \"mkl/2020.0.1\")\n"\
-"setenv(\"SUITESPARSE_INC\", \"${SUITE_SPARSE_MODULE}/include\")\n"\
-"setenv(\"SUITESPARSE_LIB\", \"${SUITE_SPARSE_MODULE}/lib\")\n"\
-"prepend_path( \"LD_LIBRARY_PATH\", \"${SUITE_SPARSE_MODULE}/lib\")\n" \
->> $MODULE_ROOT/suite-sparse/5.1.0.lua
-
-JSON_FORTRAN_MODULE=$MODULE_ROOT/json-fortran/8.2.1
-mkdir -p $JSON_FORTRAN_MODULE
-mkdir -p $JSON_FORTRAN_MODULE/lib
-mkdir -p $JSON_FORTRAN_MODULE/include
-cp $JSON_FORTRAN_HOME/lib/lib* $JSON_FORTRAN_MODULE/lib
-cp -r $JSON_FORTRAN_HOME/lib/pkgconfig $JSON_FORTRAN_MODULE/lib
-cp $JSON_FORTRAN_HOME/lib/*.mod $JSON_FORTRAN_MODULE/include
-printf "help([[\n"\
-"For detailed instructions, go to:\n"\
-" http://jacobwilliams.github.io/json-fortran/\n"\
-"\n"\
-"]])\n"\
-"whatis(\"Version: 8.2.1\")\n"\
-"whatis(\"URL: http://jacobwilliams.github.io/json-fortran/\")\n"\
-"whatis(\"Description: A Fortran 2008 JSON API\")\n"\
-"always_load(\"intel/19.1.1\")n"\
-"setenv(\"JSONFORTRAN_INC\", \"${JSON_FORTRAN_MODULE}/include\")\n"\
-"setenv(\"JSONFORTRAN_LIB\", \"${JSON_FORTRAN_MODULE}/lib\")\n"\
-"prepend_path(\"PKG_CONFIG_PATH\", \"${JSON_FORTRAN_MODULE}/lib/pkgconfig\")\n"\
-"prepend_path(\"LD_LIBRARY_PATH\", \"${JSON_FORTRAN_MODULE}/lib\")\n" \
->> $MODULE_ROOT/json-fortran/8.2.1.lua
-
-CVODE_MODULE=$MODULE_ROOT/cvode/3.4-alpha
-mkdir -p $CVODE_MODULE
-cp -r $SUNDIALS_HOME/include $CVODE_MODULE
-cp -r $SUNDIALS_HOME/lib $CVODE_MODULE
-printf "help([[\n"\
-"For detailed instructions, go to:\n"\
-" https://computing.llnl.gov/projects/sundials/cvode\n"\
-"\n"\
-"]])\n"\
-"whatis(\"Version: 3.4-alpha\")\n"\
-"whatis(\"URL: https://computing.llnl.gov/projects/sundials/cvode\")\n"\
-"whatis(\"Description: Solver for stiff and non-stiff ODE systems\")\n"\
-"always_load(\"intel/19.1.1\", \"mkl/2020.0.1\", \"suite-sparse/5.1.0\")\n"\
-"setenv(\"CVODE_INC\", \"${CVODE_MODULE}/include\")\n"\
-"setenv(\"CVODE_LIB\", \"${CVODE_MODULE}/lib\")\n"\
-"prepend_path(\"LD_LIBRARY_PATH\", \"${CVODE_MODULE}/lib\")\n" \
->> $MODULE_ROOT/cvode/3.4-alpha.lua
-
-CAMP_MODULE=$MODULE_ROOT/camp/2.6.0
-mkdir -p $CAMP_MODULE
-mkdir -p $CAMP_MODULE/bin
-mkdir -p $CAMP_MODULE/lib
-mkdir -p $CAMP_MODULE/include
-cp $CAMP_ROOT/build/camp $CAMP_MODULE/bin/
-cp $CAMP_ROOT/build/*.mod $CAMP_MODULE/include/
-cp $CAMP_ROOT/src/*.h $CAMP_MODULE/include/
-printf "help([[\n"\
-"For detailed instructions, go to:\n"\
-" https://github.com/compdyn/camp\n"\
-"\n"\
-"]])\n"\
-"whatis(\"Version: 2.6.0\")\n"\
-"whatis(\"URL: https://github.com/compdyn/camp\")\n"\
-"whatis(\"Description: Multiphase atmospheric chemistry model\")\n"\
-"always_load(\"intel/19.1.1\", \"gsl/2.6\", \"netcdf/4.7.3\", \"cvode/3.4-alpha\")\n"\
-"setenv(\"CAMP_INC\", \"${CAMP_MODULE}/include\")\n"\
-"setenv(\"CAMP_LIB\", \"${CAMP_MODULE}/lib\")\n"\
-"prepend_path(\"PATH\", \"${CAMP_MODULE}/bin\")\n"\
-"prepend_path(\"LD_LIBRARY_PATH\", \"${CAMP_MODULE}/lib\")\n" \
->> $MODULE_ROOT/camp/2.6.0.lua
-
-MUSIC_BOX_MODULE=$MODULE_ROOT/music-box/0.0.1
-mkdir -p $MUSIC_BOX_MODULE
-mkdir -p $MUSIC_BOX_MODULE/bin
-cp $MUSIC_BOX_ROOT/build/music_box $MUSIC_BOX_MODULE/bin/music_box
-printf "help([[\n"\
-"For detailed instructions, go to:\n"\
-" https://github.com/NCAR/music-box\n"\
-"\n"\
-"]])\n"\
-"whatis(\"Version: 0.0.1\")\n"\
-"whatis(\"URL: https://github.com/NCAR/music-box\")\n"\
-"whatis(\"Description: A MUSICA model for boxes and columns\")\n"\
-"always_load(\"intel/19.1.1\", \"netcdf/4.7.3\", \"camp/2.6.0\")\n"\
-"prepend_path(\"PATH\", \"${MUSIC_BOX_MODULE}/bin\")\n" \
->> $MODULE_ROOT/music-box/0.0.1.lua
diff --git a/etc/change_mechanism.sh b/etc/change_mechanism.sh
deleted file mode 100755
index ed160f55..00000000
--- a/etc/change_mechanism.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# turn on command echoing
-set -v
-
-# get the mechanism to switch to
-if [ "$#" -ne 1 ]; then
- echo change_mechanism accepts one argument: the name of the new mechanism
- exit 1
-fi
-
-cd /music-box/libs/micm-preprocessor
-nohup bash -c "node combined.js &" && sleep 4
-mkdir -p /data
-cd /music-box/libs/micm-collection
-python3 get_tag.py -tag_id $1 -tag_server cafe-devel -overwrite true
-python3 preprocess_tag.py -c configured_tags/$1/config.json -p localhost:3000
-python3 stage_tag.py -source_dir_kinetics configured_tags/$1/output -target_dir_data /data
-pkill -n node
-mkdir -p /build
-cd /build
-export JSON_FORTRAN_HOME="/usr/local/jsonfortran-gnu-8.1.0"
-cmake /music-box
-make
-cp /music-box/libs/micm-collection/configured_tags/${1}/source_mechanism.json .
diff --git a/etc/cheyenne/README.md b/etc/cheyenne/README.md
deleted file mode 100644
index 25606ca9..00000000
--- a/etc/cheyenne/README.md
+++ /dev/null
@@ -1,52 +0,0 @@
-# Building MusicBox on CHEYENNE
-
-## Get the source code
-
-- Log in to CASPER (not CHEYENNE) and create a directory to build MusicBox in:
-
-```
-mkdir my-music-box-build
-```
-
-- Download the source code to your build directory:
-
-```
-cd /path/to/my-music-box-build
-curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz
-curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.1.tar.gz
-git clone --recurse-submodules https://github.com/NCAR/music-box.git
-```
-
-- Log out of CASPER, log in to CHEYENNE, and start an interactive session (BASH shell)
-
-- Create an environment variable named `MUSIC_BOX_HOME` pointing to the absolute path of your build directory:
-
-```
-export MUSIC_BOX_HOME=/path/to/my-music-box-build
-```
-
-## Build MusicBox
-
-### Option 1: Build with Intel compilers
-
-```
-cd $MUSIC_BOX_HOME
-. music-box/etc/cheyenne/build_music_box_cheyenne_intel.sh
-```
-
-### Option 2: Build with GNU compilers
-```
-cd $MUSIC_BOX_HOME
-. music-box/etc/cheyenne/build_music_box_cheyenne_gnu.sh
-```
-
-## Run MusicBox
-
-- Run the tests
-
-```
-cd $MUSIC_BOX_HOME/music-box/build
-make test
-```
-
-- The executable will be here: `$MUSIC_BOX_HOME/music-box/build/music-box`
\ No newline at end of file
diff --git a/etc/cheyenne/build_music_box_cheyenne_gnu.sh b/etc/cheyenne/build_music_box_cheyenne_gnu.sh
deleted file mode 100644
index 16f90ad9..00000000
--- a/etc/cheyenne/build_music_box_cheyenne_gnu.sh
+++ /dev/null
@@ -1,134 +0,0 @@
-# Downloads and build MusicBox and its dependencies on CHEYENNE using GNU compilers
-#
-# The MUSIC_BOX_HOME environment variable must be set to the directory to build Music
-# in prior to calling this script.
-
-module purge
-module load gnu/10.1.0
-module load openblas/0.3.9
-module load ncarenv/1.3
-module load netcdf/4.7.4
-module load ncarcompilers/0.5.0
-module load cmake/3.18.2
-module load gsl/2.6
-
-if [[ -z "${MUSIC_BOX_HOME}" ]]; then
- echo "You must set the MUSIC_BOX_HOME environment variable to the directory where MusicBox should be built."
- return
-fi
-
-if [[ ! -d "${MUSIC_BOX_HOME}" ]]; then
- echo "MUSIC_BOX_HOME must point to an existing directory"
- return
-fi
-
-echo "Building MusicBox"
-
-# get source code and transfer to $MUSIC_BOX_HOME manually
-cd ${MUSIC_BOX_HOME}
-#>curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz
-#>curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.1.tar.gz
-#>git clone --recurse-submodules https://github.com/NCAR/music-box.git
-
-# extract
-cd ${MUSIC_BOX_HOME}
-cp music-box/libs/camp/cvode-3.4-alpha.tar.gz .
-tar -zxf SuiteSparse-5.1.0.tar.gz
-tar -zxf 8.2.1.tar.gz
-tar -zxf cvode-3.4-alpha.tar.gz
-
-INSTALL_ROOT=$MUSIC_BOX_HOME/install
-mkdir -p $INSTALL_ROOT
-
-# Suite Sparse
-SUITE_SPARSE_ROOT=$MUSIC_BOX_HOME/SuiteSparse
-export SUITE_SPARSE_HOME=$INSTALL_ROOT/suitesparse-gnu-5.1.0
-mkdir -p $SUITE_SPARSE_HOME
-cd $SUITE_SPARSE_ROOT
-sed -i 's/\-openmp/\-qopenmp/' SuiteSparse_config/SuiteSparse_config.mk
-make install INSTALL=$SUITE_SPARSE_HOME BLAS="-lopenblas" LAPACK="-lopenblas"
-
-# json-fortran
-JSON_FORTRAN_ROOT=$MUSIC_BOX_HOME/json-fortran-8.2.1
-export JSON_FORTRAN_HOME=$INSTALL_ROOT/jsonfortran-gnu-8.2.1
-cd $JSON_FORTRAN_ROOT
-mkdir -p build
-cd build
-cmake -D SKIP_DOC_GEN:BOOL=TRUE -D CMAKE_INSTALL_PREFIX=$INSTALL_ROOT ..
-make install
-mkdir -p $JSON_FORTRAN_HOME/lib/shared
-mv $JSON_FORTRAN_HOME/lib/*.so* $JSON_FORTRAN_HOME/lib/shared
-
-# CVODE
-SUNDIALS_ROOT=$MUSIC_BOX_HOME/cvode-3.4-alpha
-export SUNDIALS_HOME=$INSTALL_ROOT/cvode-gnu-3.4-alpha
-mkdir -p $SUNDIALS_HOME
-cd $SUNDIALS_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_BUILD_TYPE=release \
- -D BUILD_SHARED_LIBS:BOOL=FALSE \
- -D MPI_ENABLE:BOOL=TRUE \
- -D KLU_ENABLE:BOOL=TRUE \
- -D KLU_LIBRARY_DIR=$SUITE_SPARSE_HOME/lib \
- -D KLU_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D CMAKE_INSTALL_PREFIX=$SUNDIALS_HOME \
- ..
-make install
-
-# CAMP
-CAMP_ROOT=$MUSIC_BOX_HOME/music-box/libs/camp
-export CAMP_HOME=$CAMP_ROOT/build
-mkdir -p $CAMP_HOME
-cd $CAMP_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=gcc \
- -D CMAKE_Fortran_COMPILER=gfortran \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D ENABLE_JSON=ON \
- -D ENABLE_SUNDIALS=ON \
- -D ENABLE_GSL=ON \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- ..
-make
-
-# MusicBox
-MUSIC_BOX_ROOT=$MUSIC_BOX_HOME/music-box
-cd $MUSIC_BOX_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=gcc \
- -D CMAKE_Fortran_COMPILER=gfortran \
- -D ENABLE_MICM_TESTS=OFF \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- -D CAMP_LIB=$CAMP_HOME/libcamp.a \
- -D CAMP_INCLUDE_DIR=$CAMP_HOME \
- ..
-make
-
diff --git a/etc/cheyenne/build_music_box_cheyenne_intel.sh b/etc/cheyenne/build_music_box_cheyenne_intel.sh
deleted file mode 100644
index 94d9a5d8..00000000
--- a/etc/cheyenne/build_music_box_cheyenne_intel.sh
+++ /dev/null
@@ -1,136 +0,0 @@
-# Downloads and build MusicBox and its dependencies on CHEYENNE using Intel compilers
-#
-# The MUSIC_BOX_HOME environment variable must be set to the directory to build Music
-# in prior to calling this script.
-
-module purge
-module load ncarenv/1.3
-module load intel/19.1.1
-module load ncarcompilers/0.5.0
-module load mkl/2020.0.1
-module load netcdf/4.7.3
-module load cmake/3.18.2
-module load gsl/2.6
-
-if [[ -z "${MUSIC_BOX_HOME}" ]]; then
- echo "You must set the MUSIC_BOX_HOME environment variable to the directory where MusicBox should be built."
- return
-fi
-
-if [[ ! -d "${MUSIC_BOX_HOME}" ]]; then
- echo "MUSIC_BOX_HOME must point to an existing directory"
- return
-fi
-
-echo "Building MusicBox"
-
-# get source code and copy to $MUSIC_BOX_HOME manually
-cd ${MUSIC_BOX_HOME}
-#>curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz
-#>curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.1.tar.gz
-#>git clone --recurse-submodules https://github.com/NCAR/music-box.git
-
-# extract
-cd ${MUSIC_BOX_HOME}
-cp music-box/libs/camp/cvode-3.4-alpha.tar.gz .
-tar -zxf SuiteSparse-5.1.0.tar.gz
-tar -zxf 8.2.1.tar.gz
-tar -zxf cvode-3.4-alpha.tar.gz
-
-INSTALL_ROOT=$MUSIC_BOX_HOME/install
-mkdir -p $INSTALL_ROOT
-
-# Suite Sparse
-SUITE_SPARSE_ROOT=$MUSIC_BOX_HOME/SuiteSparse
-export SUITE_SPARSE_HOME=$INSTALL_ROOT/suitesparse-intel-5.1.0
-mkdir -p $SUITE_SPARSE_HOME
-cd $SUITE_SPARSE_ROOT
-sed -i 's/\-openmp/\-qopenmp/' SuiteSparse_config/SuiteSparse_config.mk
-make install INSTALL=$SUITE_SPARSE_HOME BLAS="-lmkl_intel_lp64 -lmkl_core -lmkl_intel_thread -lpthread -lm" LAPACK=""
-
-# json-fortran
-JSON_FORTRAN_ROOT=$MUSIC_BOX_HOME/json-fortran-8.2.1
-export JSON_FORTRAN_HOME=$INSTALL_ROOT/jsonfortran-intel-8.2.1
-cd $JSON_FORTRAN_ROOT
-mkdir -p build
-cd build
-cmake -D SKIP_DOC_GEN:BOOL=TRUE -D CMAKE_INSTALL_PREFIX=$INSTALL_ROOT ..
-make install
-mkdir -p $JSON_FORTRAN_HOME/lib/shared
-mv $JSON_FORTRAN_HOME/lib/*.so* $JSON_FORTRAN_HOME/lib/shared
-
-# CVODE
-SUNDIALS_ROOT=$MUSIC_BOX_HOME/cvode-3.4-alpha
-export SUNDIALS_HOME=$INSTALL_ROOT/cvode-intel-3.4-alpha
-mkdir -p $SUNDIALS_HOME
-cd $SUNDIALS_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_BUILD_TYPE=release \
- -D BUILD_SHARED_LIBS:BOOL=FALSE \
- -D MPI_ENABLE:BOOL=TRUE \
- -D KLU_ENABLE:BOOL=TRUE \
- -D KLU_LIBRARY_DIR=$SUITE_SPARSE_HOME/lib \
- -D KLU_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D CMAKE_INSTALL_PREFIX=$SUNDIALS_HOME \
- ..
-make install
-
-# CAMP
-CAMP_ROOT=$MUSIC_BOX_HOME/music-box/libs/camp
-export CAMP_HOME=$CAMP_ROOT/build
-mkdir -p $CAMP_HOME
-cd $CAMP_ROOT
-sed -i "s/'unit_test_rxn_arrhenius_t()'/unit_test_rxn_arrhenius_t()/" CMakeLists.txt
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=icc \
- -D CMAKE_Fortran_COMPILER=ifort \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D ENABLE_JSON=ON \
- -D ENABLE_SUNDIALS=ON \
- -D ENABLE_MPI=OFF \
- -D ENABLE_GSL=ON \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- ..
-make
-
-# MusicBox
-MUSIC_BOX_ROOT=$MUSIC_BOX_HOME/music-box
-cd $MUSIC_BOX_ROOT
-mkdir -p build
-cd build
-cmake -D CMAKE_C_COMPILER=icc \
- -D CMAKE_Fortran_COMPILER=ifort \
- -D ENABLE_MICM_TESTS=OFF \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99 ${NCAR_LIBS_GSL}" \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NCAR_INC_NETCDF \
- -D NETCDF_C_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NCAR_LDFLAGS_NETCDF/libnetcdff.so \
- -D GSL_CBLAS_LIB=$NCAR_LDFLAGS_GSL/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$NCAR_INC_GSL \
- -D GSL_LIB=$NCAR_LDFLAGS_GSL/libgsl.so \
- -D CAMP_LIB=$CAMP_HOME/libcamp.a \
- -D CAMP_INCLUDE_DIR=$CAMP_HOME \
- ..
-make
-
diff --git a/etc/modeling2/README.md b/etc/modeling2/README.md
deleted file mode 100644
index d9b3b323..00000000
--- a/etc/modeling2/README.md
+++ /dev/null
@@ -1,39 +0,0 @@
-# Building MusicBox on modeling2
-
-## Get the source code
-
-- Copy the build script in this folder to modeling2
-
-- Log in to modeling2 (BASH shell)
-
-- Create a directory to build MusicBox in:
-
-```
-mkdir my-music-box-build
-```
-
-- Create an environment variable named `MUSIC_BOX_HOME` pointing to the absolute path of your build directory:
-
-```
-export MUSIC_BOX_HOME=/path/to/my-music-box-build
-```
-
-## Build MusicBox
-
-Replace `/path/to/` with the path to the directory you copied the build script to, in the following:
-
-```
-cd $MUSIC_BOX_HOME
-. /path/to/build_music_box_modeling2_gnu.sh
-```
-
-## Run MusicBox
-
-- Run the tests
-
-```
-cd $MUSIC_BOX_HOME/music-box/build
-make test
-```
-
-- The executable will be here: `$MUSIC_BOX_HOME/music-box/build/music-box`
\ No newline at end of file
diff --git a/etc/modeling2/build_music_box_modeling2_gnu.sh b/etc/modeling2/build_music_box_modeling2_gnu.sh
deleted file mode 100644
index cac2b389..00000000
--- a/etc/modeling2/build_music_box_modeling2_gnu.sh
+++ /dev/null
@@ -1,206 +0,0 @@
-# Downloads and build MusicBox and its dependencies on modeling2 using GNU compilers
-#
-# The MUSIC_BOX_HOME environment variable must be set to the directory to build Music
-# in prior to calling this script.
-
-if [[ -z "${MUSIC_BOX_HOME}" ]]; then
- echo "You must set the MUSIC_BOX_HOME environment variable to the directory where MusicBox should be built."
- return
-fi
-
-if [[ ! -d "${MUSIC_BOX_HOME}" ]]; then
- echo "MUSIC_BOX_HOME must point to an existing directory"
- return
-fi
-
-echo "Building MusicBox"
-
-export PATH="/opt/local/bin:${PATH}"
-export LD_LIBRARY_PATH="/opt/local/lib64:/opt/local/lib:/usr/bin:/usr/lib:usr/lib64:usr/local/bin:usr/local/lib:usr/local/lib64"
-
-# get source code
-# HDF5 is not available using curl
-# There is a copy at /home/mattdawson/CMake-hdf5-1.12.0.tar.gz
-cd ${MUSIC_BOX_HOME}
-curl -LO http://faculty.cse.tamu.edu/davis/SuiteSparse/SuiteSparse-5.1.0.tar.gz
-curl -LO https://github.com/jacobwilliams/json-fortran/archive/8.2.1.tar.gz
-curl -LO https://github.com/Unidata/netcdf-c/archive/refs/tags/v4.7.4.tar.gz
-curl -LO https://github.com/Unidata/netcdf-fortran/archive/refs/tags/v4.5.3.tar.gz
-curl -LO https://mirrors.kernel.org/gnu/gsl/gsl-2.6.tar.gz
-git clone --recurse-submodules https://github.com/NCAR/music-box.git
-
-# extract
-cd ${MUSIC_BOX_HOME}
-cp music-box/libs/camp/cvode-3.4-alpha.tar.gz .
-tar -zxf SuiteSparse-5.1.0.tar.gz
-tar -zxf 8.2.1.tar.gz
-tar -zxf cvode-3.4-alpha.tar.gz
-tar -zxf v4.7.4.tar.gz
-tar -zxf v4.5.3.tar.gz
-tar -zxf gsl-2.6.tar.gz
-tar -zxf CMake-hdf5-1.12.0.tar.gz
-
-INSTALL_ROOT=$MUSIC_BOX_HOME/install
-mkdir -p $INSTALL_ROOT
-
-# HDF5
-HDF5_ROOT=$MUSIC_BOX_HOME/CMake-hdf5-1.12.0
-export HDF5_HOME=$INSTALL_ROOT/hdf5-gnu-1.12.0
-mkdir -p $HDF5_HOME
-cd $HDF5_ROOT
-sed -i 's/^ctest/ctest3/' build-unix.sh
-. build-unix.sh
-tar -zxf HDF5-1.12.0-Linux.tar.gz
-mv HDF5-1.12.0-Linux/HDF_Group/HDF5/1.12.0/* $HDF5_HOME
-
-# NetCDF
-NETCDF_ROOT=$MUSIC_BOX_HOME/netcdf-c-4.7.4
-export NETCDF_HOME=$INSTALL_ROOT/netcdf-gnu-4.7.4
-mkdir -p $NETCDF_HOME
-cd $NETCDF_ROOT
-mkdir -p build
-cd build
-cmake3 -D CMAKE_C_COMPILER=/opt/local/bin/gcc \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_INSTALL_PREFIX=$NETCDF_HOME \
- -D ENABLE_REMOTE_FORTRAN_BOOTSTRAP:BOOL=TRUE \
- -D HDF5_INCLUDE_DIR=$HDF5_HOME/include \
- -D HDF5_C_LIBRARY=$HDF5_HOME/lib/libhdf5.so \
- -D HDF5_HL_LIBRARY=$HDF5_HOME/lib/libhdf5_hl.so \
- ..
-make install
-export NCDIR=$NETCDF_HOME
-
-# NetCDF-Fortran
-NETCDFF_ROOT=$MUSIC_BOX_HOME/netcdf-fortran-4.5.3
-cd $NETCDFF_ROOT
-mkdir -p temp_lib
-mkdir -p temp_include
-mkdir -p build
-cd build
-cmake3 -D CMAKE_C_COMPILER=/opt/local/bin/gcc \
- -D CMAKE_Fortran_COMPILER=/opt/local/bin/gfortran \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_INSTALL_PREFIX=$NETCDF_HOME \
- -D CMAKE_INSTALL_LIBDIR=$NETCDFF_ROOT/temp_lib \
- -D CMAKE_INSTALL_INCLUDEDIR=$NETCDFF_ROOT/temp_include \
- -D netCDF_DIR=$NETCDF_HOME \
- -D NETCDF_C_LIBRARY=$NETCDF_HOME/lib/libnetcdf.so \
- -D NETCDF_INCLUDE_DIR=$NETCDF_HOME/include \
- ..
-make install
-cp -r $NETCDFF_ROOT/temp_lib/* $NETCDF_HOME/lib64/
-cp -r $NETCDFF_ROOT/temp_include/* $NETCDF_HOME/include/
-
-# GSL
-GSL_ROOT=$MUSIC_BOX_HOME/gsl-2.6
-export GSL_HOME=$INSTALL_ROOT/gsl-gnu-2.6
-mkdir -p $GSL_HOME
-cd $GSL_ROOT
-./configure --prefix=$GSL_HOME \
- CC="/opt/local/bin/gcc" \
- CXX="/opt/local/bin/gcc" \
- CPP="/opt/local/bin/cpp"
-make
-make install
-
-# Suite Sparse
-SUITE_SPARSE_ROOT=$MUSIC_BOX_HOME/SuiteSparse
-export SUITE_SPARSE_HOME=$INSTALL_ROOT/suitesparse-gnu-5.1.0
-mkdir -p $SUITE_SPARSE_HOME
-cd $SUITE_SPARSE_ROOT
-sed -i 's/\-openmp/\-qopenmp/' SuiteSparse_config/SuiteSparse_config.mk
-make install INSTALL=$SUITE_SPARSE_HOME BLAS="-lblas" LAPACK="-llapack"
-
-# json-fortran
-JSON_FORTRAN_ROOT=$MUSIC_BOX_HOME/json-fortran-8.2.1
-export JSON_FORTRAN_HOME=$INSTALL_ROOT/jsonfortran-gnu-8.2.1
-cd $JSON_FORTRAN_ROOT
-sed -i 's/\-C $
//' CMakeLists.txt
-mkdir -p build
-cd build
-cmake3 -D CMAKE_Fortran_COMPILER=/opt/local/bin/gfortran \
- -D SKIP_DOC_GEN:BOOL=TRUE \
- -D CMAKE_INSTALL_PREFIX=$INSTALL_ROOT \
- ..
-make install
-mkdir -p $JSON_FORTRAN_HOME/lib/shared
-mv $JSON_FORTRAN_HOME/lib/*.so* $JSON_FORTRAN_HOME/lib/shared
-
-# CVODE
-SUNDIALS_ROOT=$MUSIC_BOX_HOME/cvode-3.4-alpha
-export SUNDIALS_HOME=$INSTALL_ROOT/cvode-gnu-3.4-alpha
-mkdir -p $SUNDIALS_HOME
-cd $SUNDIALS_ROOT
-mkdir -p build
-cd build
-cmake3 -D CMAKE_C_COMPILER=/opt/local/bin/gcc \
- -D CMAKE_BUILD_TYPE=release \
- -D BUILD_SHARED_LIBS:BOOL=FALSE \
- -D MPI_ENABLE:BOOL=TRUE \
- -D KLU_ENABLE:BOOL=TRUE \
- -D KLU_LIBRARY_DIR=$SUITE_SPARSE_HOME/lib \
- -D KLU_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D CMAKE_INSTALL_PREFIX=$SUNDIALS_HOME \
- ..
-make install
-
-# CAMP
-CAMP_ROOT=$MUSIC_BOX_HOME/music-box/libs/camp
-export CAMP_HOME=$CAMP_ROOT/build
-mkdir -p $CAMP_HOME
-cd $CAMP_ROOT
-sed -i '/^add_executable(unit_test_rxn_arrhenius/d' CMakeLists.txt
-sed -i '/^target_link_libraries(unit_test_rxn_arrhenius/d' CMakeLists.txt
-sed -i '/add_test(test_rxn_arrhenius_mech/d' CMakeLists.txt
-mkdir -p build
-cd build
-cmake3 -D CMAKE_C_COMPILER=gcc \
- -D CMAKE_Fortran_COMPILER=gfortran \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99" \
- -D ENABLE_JSON=ON \
- -D ENABLE_SUNDIALS=ON \
- -D ENABLE_GSL=ON \
- -D GSL_CBLAS_LIB=$GSL_HOME/lib/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$GSL_HOME/include/gsl \
- -D GSL_LIB=$GSL_HOME/lib/libgsl.so \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NETCDF_HOME/include \
- -D NETCDF_C_LIB=$NETCDF_HOME/lib64/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NETCDF_HOME/lib64/libnetcdff.so \
- ..
-make
-
-# MusicBox
-MUSIC_BOX_ROOT=$MUSIC_BOX_HOME/music-box
-cd $MUSIC_BOX_ROOT
-mkdir -p build
-cd build
-cmake3 -D CMAKE_C_COMPILER=gcc \
- -D CMAKE_Fortran_COMPILER=gfortran \
- -D ENABLE_MICM_TESTS=OFF \
- -D CMAKE_BUILD_TYPE=release \
- -D CMAKE_C_FLAGS="-std=c99" \
- -D GSL_CBLAS_LIB=$GSL_HOME/lib/libgslcblas.so \
- -D GSL_INCLUDE_DIR=$GSL_HOME/include/gsl \
- -D GSL_LIB=$GSL_HOME/lib/libgsl.so \
- -D SUITE_SPARSE_AMD_LIB=$SUITE_SPARSE_HOME/lib/libamd.so \
- -D SUITE_SPARSE_BTF_LIB=$SUITE_SPARSE_HOME/lib/libbtf.so \
- -D SUITE_SPARSE_COLAMD_LIB=$SUITE_SPARSE_HOME/lib/libcolamd.so \
- -D SUITE_SPARSE_CONFIG_LIB=$SUITE_SPARSE_HOME/lib/libsuitesparseconfig.so \
- -D SUITE_SPARSE_KLU_LIB=$SUITE_SPARSE_HOME/lib/libklu.so \
- -D SUITE_SPARSE_INCLUDE_DIR=$SUITE_SPARSE_HOME/include \
- -D NETCDF_INCLUDE_DIR=$NETCDF_HOME/include \
- -D NETCDF_C_LIB=$NETCDF_HOME/lib64/libnetcdf.so \
- -D NETCDF_FORTRAN_LIB=$NETCDF_HOME/lib64/libnetcdff.so \
- -D CAMP_LIB=$CAMP_HOME/libcamp.a \
- -D CAMP_INCLUDE_DIR=$CAMP_HOME \
- ..
-make
-
diff --git a/examples/micm_examples/bright_chamber/expected_output.csv b/examples/micm_examples/bright_chamber/expected_output.csv
deleted file mode 100644
index dad811b3..00000000
--- a/examples/micm_examples/bright_chamber/expected_output.csv
+++ /dev/null
@@ -1,37 +0,0 @@
-time, ENV.temperature, ENV.pressure, ENV.number_density_air, CONC.Ar, CONC.CO2, CONC.H2O, CONC.N2, CONC.O1D, CONC.O, CONC.O2, CONC.O3, RATE.N2_O1D_1, RATE.O1D_O2_1, RATE.O_O3_1, RATE.O_O2_M_1, RATE.O2_1, RATE.O3_1, RATE.O3_2, PHOTO.O2_1, PHOTO.O3_1, PHOTO.O3_2
- 0.63727390800000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.39200000000000001510D+00, 0.16899999999999998357D-01, 0.00000000000000000000D+00, 0.32899999999999998579D+02, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.88399999999999998579D+01, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00
- 0.63727391100000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.36367544664079271000D+00, 0.16075777274062064137D-01, 0.00000000000000000000D+00, 0.31295448066073490168D+02, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.82012524191444065025D+01, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.29999999999999997372D-03, 0.10000000000000000479D-03, 0.20000000000000000958D-03
- 0.63727391400000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.33739752675862261233D+00, 0.15291752364807714021D-01, 0.00000000000000000000D+00, 0.29769151053383069438D+02, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.76086585115975093885D+01, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.29999999999999997372D-03, 0.10000000000000000479D-03, 0.20000000000000000958D-03
- 0.63727391520000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.32742592287321858890D+00, 0.14988955380519959279D-01, 0.00000000000000000000D+00, 0.29179682367994480785D+02, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.73837886688756428910D+01, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.29999999999999997372D-03, 0.10000000000000000479D-03, 0.20000000000000000958D-03
- 0.63727391700000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.31301835775367575776D+00, 0.14545964801583474713D-01, 0.00000000000000000000D+00, 0.28317292424384401528D+02, 0.18000000000000000000D+02, 0.90000000000000000000D+01, 0.70588833738328915501D+01, 0.90000000000000000000D+01, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.29999999999999997372D-03, 0.10000000000000000479D-03, 0.20000000000000000958D-03
- 0.63727391880000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.29924476178004644211D+00, 0.14116066572850494501D-01, 0.00000000000000000000D+00, 0.27480389955430847948D+02, 0.36000000000000000000D+02, 0.18000000000000000000D+02, 0.67482747299377807693D+01, 0.18000000000000000000D+02, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.29999999999999997372D-03, 0.10000000000000000479D-03, 0.20000000000000000958D-03
- 0.63727392000000000000D+11, 0.29800000000000000000D+03, 0.10132500000000000000D+06, 0.40894572562574019514D+02, 0.28982052143669645439D+00, 0.13781314073065242462D-01, 0.00000000000000000000D+00, 0.26828712012061927794D+02, 0.48000000000000000000D+02, 0.24000000000000000000D+02, 0.65357484936234602202D+01, 0.24000000000000000000D+02, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.00000000000000000000D+00, 0.29999999999999997372D-03, 0.10000000000000000479D-03, 0.20000000000000000958D-03
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diff --git a/examples/micm_examples/bright_chamber/use_case_4.json b/examples/micm_examples/bright_chamber/use_case_4.json
deleted file mode 100644
index 507b42bd..00000000
--- a/examples/micm_examples/bright_chamber/use_case_4.json
+++ /dev/null
@@ -1,36 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "data/use_case_4_initial.csv" : {
- "delimiter" : "&"
- }
- },
- "photolysis" : {
- "O2_1" : { "initial value [s-1]" : 1.0e-4 },
- "O3_1" : { "initial value [s-1]" : 1.0e-5 },
- "O3_2" : { "initial value [s-1]" : 1.0e-6 }
- },
- "model components" : [
- {
- "type" : "MICM",
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
-
diff --git a/examples/micm_examples/bright_chamber/use_case_4_initial.csv b/examples/micm_examples/bright_chamber/use_case_4_initial.csv
deleted file mode 100644
index d53e9b6d..00000000
--- a/examples/micm_examples/bright_chamber/use_case_4_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.N2& CONC.O2& CONC.Ar& CONC.CO2& CONC.O& ENV.temperature& ENV.pressure.atm
-3.29e1& 8.84& 3.92e-1& 1.69e-2& 1.0e-5& 298.0& 1.0
diff --git a/examples/micm_examples/bright_chamber/use_case_5.json b/examples/micm_examples/bright_chamber/use_case_5.json
deleted file mode 100644
index dca3c344..00000000
--- a/examples/micm_examples/bright_chamber/use_case_5.json
+++ /dev/null
@@ -1,43 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "data/use_case_5_initial.csv" : {
- "delimiter" : "&"
- }
- },
- "photolysis" : {
- "O2_1" : { "initial value [s-1]" : 1.0e-4 },
- "O3_1" : { "initial value [s-1]" : 1.0e-5 },
- "O3_2" : { "initial value [s-1]" : 1.0e-6 }
- },
- "evolving conditions" : {
- "data/use_case_5_emissions.csv" : { }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- }
- ]
-}
-
diff --git a/examples/micm_examples/bright_chamber/use_case_5_emissions.csv b/examples/micm_examples/bright_chamber/use_case_5_emissions.csv
deleted file mode 100644
index 2553005b..00000000
--- a/examples/micm_examples/bright_chamber/use_case_5_emissions.csv
+++ /dev/null
@@ -1,5 +0,0 @@
-time.hr, EMIS.O1D, EMIS.O, EMIS.O3
-0.0, 0.0, 0.0, 0.0
-0.2, 0.1, 0.05, 0.05
-1.0, 0.2, 0.1, 0.1
-1.5, 0.0, 0.0, 0.0
diff --git a/examples/micm_examples/bright_chamber/use_case_5_initial.csv b/examples/micm_examples/bright_chamber/use_case_5_initial.csv
deleted file mode 100644
index 2af07f8d..00000000
--- a/examples/micm_examples/bright_chamber/use_case_5_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.N2& CONC.O2& CONC.Ar& CONC.CO2& ENV.temperature& ENV.pressure.atm
-3.29e1& 8.84& 3.92e-1& 1.69e-2& 298.0& 1.0
diff --git a/examples/micm_examples/bright_chamber/use_case_6.json b/examples/micm_examples/bright_chamber/use_case_6.json
deleted file mode 100644
index f0a25aef..00000000
--- a/examples/micm_examples/bright_chamber/use_case_6.json
+++ /dev/null
@@ -1,60 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "data/use_case_6_initial.csv" : {
- "delimiter" : "&"
- }
- },
- "photolysis" : {
- "O2_1" : { "initial value [s-1]" : 1.0e-4 },
- "O3_1" : { "initial value [s-1]" : 1.0e-5 },
- "O3_2" : { "initial value [s-1]" : 1.0e-6 }
- },
- "evolving conditions" : {
- "data/use_case_6_emissions.csv" : { },
- "data/use_case_6_wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr"
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
-
diff --git a/examples/micm_examples/bright_chamber/use_case_6_emissions.csv b/examples/micm_examples/bright_chamber/use_case_6_emissions.csv
deleted file mode 100644
index 2553005b..00000000
--- a/examples/micm_examples/bright_chamber/use_case_6_emissions.csv
+++ /dev/null
@@ -1,5 +0,0 @@
-time.hr, EMIS.O1D, EMIS.O, EMIS.O3
-0.0, 0.0, 0.0, 0.0
-0.2, 0.1, 0.05, 0.05
-1.0, 0.2, 0.1, 0.1
-1.5, 0.0, 0.0, 0.0
diff --git a/examples/micm_examples/bright_chamber/use_case_6_initial.csv b/examples/micm_examples/bright_chamber/use_case_6_initial.csv
deleted file mode 100644
index 2af07f8d..00000000
--- a/examples/micm_examples/bright_chamber/use_case_6_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.N2& CONC.O2& CONC.Ar& CONC.CO2& ENV.temperature& ENV.pressure.atm
-3.29e1& 8.84& 3.92e-1& 1.69e-2& 298.0& 1.0
diff --git a/examples/micm_examples/bright_chamber/use_case_6_wall_loss_rates_011519.txt b/examples/micm_examples/bright_chamber/use_case_6_wall_loss_rates_011519.txt
deleted file mode 100644
index fa5182fa..00000000
--- a/examples/micm_examples/bright_chamber/use_case_6_wall_loss_rates_011519.txt
+++ /dev/null
@@ -1,6 +0,0 @@
-simtime; 0.0; 0.3; 0.6; 0.9; 1.2
-N2; 0.010; 0.012; 0.013; 0.014; 0.015
-O2; 0.015; 0.016; 0.017; 0.018; 0.019
-Ar; 0.015; 0.016; 0.017; 0.018; 0.019
-CO2; 0.010; 0.012; 0.013; 0.014; 0.015
-H2O; 0.010; 0.012; 0.013; 0.014; 0.015
diff --git a/examples/micm_examples/bright_chamber/use_case_7.json b/examples/micm_examples/bright_chamber/use_case_7.json
deleted file mode 100644
index 6663bc09..00000000
--- a/examples/micm_examples/bright_chamber/use_case_7.json
+++ /dev/null
@@ -1,95 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5,
- "simulation start" : {
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "initial conditions" : {
- "data/use_case_7_initial.csv" : {
- "delimiter" : "&"
- }
- },
- "evolving conditions" : {
- "data/use_case_7_emissions.csv" : {
- "properties" : {
- "time.hr" : {
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- }
- }
- },
- "data/use_case_7_wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr",
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- },
- "data/use_case_7_parking_lot_photo_rates.nc" : {
- "time offset" : { "years" : 15 },
- "properties" : {
- "*" : { "MusicBox name" : "PHOT.*" },
- "time" : {
- "MusicBox name" : "time",
- "shift first entry to" : {
- "year" : 2020,
- "month" : 1,
- "day" : 1,
- "time zone" : "UTC-8"
- }
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
-
diff --git a/examples/micm_examples/bright_chamber/use_case_7_emissions.csv b/examples/micm_examples/bright_chamber/use_case_7_emissions.csv
deleted file mode 100644
index 2553005b..00000000
--- a/examples/micm_examples/bright_chamber/use_case_7_emissions.csv
+++ /dev/null
@@ -1,5 +0,0 @@
-time.hr, EMIS.O1D, EMIS.O, EMIS.O3
-0.0, 0.0, 0.0, 0.0
-0.2, 0.1, 0.05, 0.05
-1.0, 0.2, 0.1, 0.1
-1.5, 0.0, 0.0, 0.0
diff --git a/examples/micm_examples/bright_chamber/use_case_7_initial.csv b/examples/micm_examples/bright_chamber/use_case_7_initial.csv
deleted file mode 100644
index 2af07f8d..00000000
--- a/examples/micm_examples/bright_chamber/use_case_7_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.N2& CONC.O2& CONC.Ar& CONC.CO2& ENV.temperature& ENV.pressure.atm
-3.29e1& 8.84& 3.92e-1& 1.69e-2& 298.0& 1.0
diff --git a/examples/micm_examples/bright_chamber/use_case_7_parking_lot_photo_rates.nc b/examples/micm_examples/bright_chamber/use_case_7_parking_lot_photo_rates.nc
deleted file mode 100644
index fd3ba0f2..00000000
Binary files a/examples/micm_examples/bright_chamber/use_case_7_parking_lot_photo_rates.nc and /dev/null differ
diff --git a/examples/micm_examples/bright_chamber/use_case_7_wall_loss_rates_011519.txt b/examples/micm_examples/bright_chamber/use_case_7_wall_loss_rates_011519.txt
deleted file mode 100644
index fa5182fa..00000000
--- a/examples/micm_examples/bright_chamber/use_case_7_wall_loss_rates_011519.txt
+++ /dev/null
@@ -1,6 +0,0 @@
-simtime; 0.0; 0.3; 0.6; 0.9; 1.2
-N2; 0.010; 0.012; 0.013; 0.014; 0.015
-O2; 0.015; 0.016; 0.017; 0.018; 0.019
-Ar; 0.015; 0.016; 0.017; 0.018; 0.019
-CO2; 0.010; 0.012; 0.013; 0.014; 0.015
-H2O; 0.010; 0.012; 0.013; 0.014; 0.015
diff --git a/examples/micm_examples/bright_chamber/use_case_8.json b/examples/micm_examples/bright_chamber/use_case_8.json
deleted file mode 100644
index c958679a..00000000
--- a/examples/micm_examples/bright_chamber/use_case_8.json
+++ /dev/null
@@ -1,108 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5,
- "simulation start" : {
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "initial conditions" : {
- "data/use_case_8_initial.csv" : {
- "delimiter" : "&",
- "properties" : {
- "CONC.O3" : { "variability" : "tethered" }
- },
- "linear combinations" : {
- "atomic oxygen" : {
- "properties" : {
- "CONC.O" : { },
- "CONC.O1D" : { }
- },
- "scale factor" : 1.2
- }
- }
- }
- },
- "evolving conditions" : {
- "data/use_case_8_emissions.csv" : {
- "properties" : {
- "time.hr" : {
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- }
- }
- },
- "data/use_case_8_wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr",
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- },
- "data/use_case_8_parking_lot_photo_rates.nc" : {
- "time offset" : { "years" : 15 },
- "properties" : {
- "*" : { "MusicBox name" : "PHOT.*" },
- "time" : {
- "MusicBox name" : "time",
- "shift first entry to" : {
- "year" : 2020,
- "month" : 1,
- "day" : 1,
- "time zone" : "UTC-8"
- }
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
-
diff --git a/examples/micm_examples/bright_chamber/use_case_8_emissions.csv b/examples/micm_examples/bright_chamber/use_case_8_emissions.csv
deleted file mode 100644
index 2553005b..00000000
--- a/examples/micm_examples/bright_chamber/use_case_8_emissions.csv
+++ /dev/null
@@ -1,5 +0,0 @@
-time.hr, EMIS.O1D, EMIS.O, EMIS.O3
-0.0, 0.0, 0.0, 0.0
-0.2, 0.1, 0.05, 0.05
-1.0, 0.2, 0.1, 0.1
-1.5, 0.0, 0.0, 0.0
diff --git a/examples/micm_examples/bright_chamber/use_case_8_initial.csv b/examples/micm_examples/bright_chamber/use_case_8_initial.csv
deleted file mode 100644
index 98cf0ff3..00000000
--- a/examples/micm_examples/bright_chamber/use_case_8_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.O& CONC.O1D& CONC.O3 &CONC.N2& CONC.O2& CONC.Ar& CONC.CO2& ENV.temperature& ENV.pressure.atm
-1.0e-7& 1.0e-6& 1.0e-4& 3.29e1& 8.84& 3.92e-1& 1.69e-2& 298.0& 1.0
diff --git a/examples/micm_examples/bright_chamber/use_case_8_parking_lot_photo_rates.nc b/examples/micm_examples/bright_chamber/use_case_8_parking_lot_photo_rates.nc
deleted file mode 100644
index fd3ba0f2..00000000
Binary files a/examples/micm_examples/bright_chamber/use_case_8_parking_lot_photo_rates.nc and /dev/null differ
diff --git a/examples/micm_examples/bright_chamber/use_case_8_wall_loss_rates_011519.txt b/examples/micm_examples/bright_chamber/use_case_8_wall_loss_rates_011519.txt
deleted file mode 100644
index fa5182fa..00000000
--- a/examples/micm_examples/bright_chamber/use_case_8_wall_loss_rates_011519.txt
+++ /dev/null
@@ -1,6 +0,0 @@
-simtime; 0.0; 0.3; 0.6; 0.9; 1.2
-N2; 0.010; 0.012; 0.013; 0.014; 0.015
-O2; 0.015; 0.016; 0.017; 0.018; 0.019
-Ar; 0.015; 0.016; 0.017; 0.018; 0.019
-CO2; 0.010; 0.012; 0.013; 0.014; 0.015
-H2O; 0.010; 0.012; 0.013; 0.014; 0.015
diff --git a/examples/micm_examples/dark_chamber/README.md b/examples/micm_examples/dark_chamber/README.md
deleted file mode 100644
index 5bd01380..00000000
--- a/examples/micm_examples/dark_chamber/README.md
+++ /dev/null
@@ -1,38 +0,0 @@
-## Use case 1: Simple box model
-
-Simple simulation of a chamber experiment without photolysis.
-The experiment starts with a known set of conditions for gas-phase species, and follows the evolution of the chamber at fixed temperature and pressure for 2.5 hours.
-The MICM mechanism chosen should include the species N2, O2, Ar, CO2, and O, which start out at some non-zero concentration, as well as other species whose initial concentrations start at zero. (MICM mechanism 272—Chapman chemistry—is compatible with this configuration.)
-
-Initial conditions are specified in the configuration file, rather than a separate data file.
-
-If the MusicBox executable is in `MusicBox/build`, the simulation can be run with:
-
-```
-cd MusicBox/build
-./musicbox ../examples/dark_chamber/use_case_1.json
-```
-
-Results will be in a text file named `output.csv`.
-
-**NOTES:**
-
-- Although MusicBox uses SI units internally, the initial pressure is specified in atm and MusicBox automatically performs the conversion. (Similar for the time units.)
-- The prognostic variables (the chemical species concentrations) start at the specified initial conditions and evolve based on the results of the chemistry solver.
-- Temperature and pressure remain constant throughout the simulation.
-Because no start date/time is specified, the model outputs simulation times in seconds (the default time unit) starting at 0 s
-
-
-## Use case 2: Simple box model with input file
-
-This scenario is the same as Use Case 1, except that the user has decided to add additional species to the initial conditions of the chamber and move their concentrations and the environmental conditions to an input file. They choose a comma-separated text file in standard MusicBox format for the initial concentrations. The file named `use_case_2_initial.csv` contains the initial conditions.
-
-In the input data file, the `CONC.` prefix indicates that the property is a chemical species concentration and `ENV.` indicates that the property is an environmental property.
-
-The `use_case_2.json` file includes the configuration data for this scenario. The `use_case_2_initial
-
-**NOTES:**
-
-- As the user does not specify units for the input species concentrations, they are assumed to be in the standard MusicBox units of moles m–3.
-- Temperature is in the standard units (K), but pressure is in non-MusicBox units of atm, so the user must specify the units in the configuration file.
-
diff --git a/examples/micm_examples/dark_chamber/use_case_1.json b/examples/micm_examples/dark_chamber/use_case_1.json
deleted file mode 100644
index 59a94822..00000000
--- a/examples/micm_examples/dark_chamber/use_case_1.json
+++ /dev/null
@@ -1,38 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "chemical species" : {
- "N2" : { "initial value [mol m-3]" : 3.29e1 },
- "O2" : { "initial value [mol m-3]" : 8.84e0 },
- "Ar" : { "initial value [mol m-3]" : 3.92e-1 },
- "CO2" : { "initial value [mol m-3]" : 1.69e-2 },
- "O" : { "initial value [mol m-3]" : 1.0e-5 }
- },
- "environmental conditions" : {
- "temperature" : { "initial value [K]" : 298.0 },
- "pressure" : { "initial value [atm]" : 1.0 }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
-
diff --git a/examples/micm_examples/dark_chamber/use_case_2.json b/examples/micm_examples/dark_chamber/use_case_2.json
deleted file mode 100644
index e99ad446..00000000
--- a/examples/micm_examples/dark_chamber/use_case_2.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "data/use_case_2_initial.csv" : {
- "properties" : {
- "ENV.pressure" : { "units" : "atm" }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
-
diff --git a/examples/micm_examples/dark_chamber/use_case_2_initial.csv b/examples/micm_examples/dark_chamber/use_case_2_initial.csv
deleted file mode 100644
index f422d6fa..00000000
--- a/examples/micm_examples/dark_chamber/use_case_2_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.N2, CONC.O2, CONC.Ar, CONC.CO2, CONC.O, ENV.temperature, ENV.pressure
-3.29e1, 8.84, 3.92e-1, 1.69e-2, 1.0e-5, 298.0, 1.0
diff --git a/examples/micm_examples/dark_chamber/use_case_3.json b/examples/micm_examples/dark_chamber/use_case_3.json
deleted file mode 100644
index 56fa9f04..00000000
--- a/examples/micm_examples/dark_chamber/use_case_3.json
+++ /dev/null
@@ -1,32 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "data/use_case_3_initial.csv" : {
- "delimiter" : "&"
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
-
diff --git a/examples/micm_examples/dark_chamber/use_case_3_initial.csv b/examples/micm_examples/dark_chamber/use_case_3_initial.csv
deleted file mode 100644
index d53e9b6d..00000000
--- a/examples/micm_examples/dark_chamber/use_case_3_initial.csv
+++ /dev/null
@@ -1,2 +0,0 @@
-CONC.N2& CONC.O2& CONC.Ar& CONC.CO2& CONC.O& ENV.temperature& ENV.pressure.atm
-3.29e1& 8.84& 3.92e-1& 1.69e-2& 1.0e-5& 298.0& 1.0
diff --git a/libs/camp b/libs/camp
deleted file mode 160000
index 6f3c0590..00000000
--- a/libs/camp
+++ /dev/null
@@ -1 +0,0 @@
-Subproject commit 6f3c05902d3f218ee896f8cd2c3225489ed7f0bc
diff --git a/pyproject.toml b/pyproject.toml
new file mode 100644
index 00000000..79d6feeb
--- /dev/null
+++ b/pyproject.toml
@@ -0,0 +1,31 @@
+[build-system]
+requires = ["flit_core >=3.2,<4"]
+build-backend = "flit_core.buildapi"
+
+[project]
+name = "acom_music_box"
+authors = [
+ { name = "Matthew Dawson", email = "mattdawson@ucar.edu" },
+ { name = "Kyle Shores", email = "kshores@ucar.edu" },
+ { name = "Andrew Conley", email = "aconley@ucar.edu" },
+ { name = "Evan De la Garza"},
+ { name = "Walker Drury"},
+ { name = "Alexander Garza"},
+ { name = "Brendan Fattig"},
+ { name = "Carl Drews", email = "drews@ucar.edu" }
+]
+maintainers = [{ name = "ACOM MUSICA Developers", email = "musica-support@ucar.edu" }]
+readme = "README.md"
+license = {file = "LICENSE"}
+classifiers = ["License :: OSI Approved :: Apache Software License"]
+dynamic = ["version", "description"]
+
+dependencies = [
+ "musica==0.7.3"
+]
+
+[project.urls]
+Home = "https://github.com/NCAR/music-box"
+
+[project.scripts]
+music_box = "acom_music_box.music_box_main:main"
diff --git a/requirements.txt b/requirements.txt
new file mode 100644
index 00000000..364caa52
--- /dev/null
+++ b/requirements.txt
@@ -0,0 +1,5 @@
+musica==0.7.3
+pandas
+pipx
+pytest
+twine
\ No newline at end of file
diff --git a/src/CMakeLists.txt b/src/CMakeLists.txt
deleted file mode 100644
index 5cdfe905..00000000
--- a/src/CMakeLists.txt
+++ /dev/null
@@ -1,14 +0,0 @@
-################################################################################
-# MusicBox application
-
-add_executable(music_box component_factory.F90
- components/camp.F90
- components/micm.F90
- components/emissions.F90
- components/loss.F90
- music_box.F90
- music_box_core.F90)
-
-target_link_libraries(music_box musica::musicacore musica::micm ${CAMP_LIB} ${SUNDIALS_LIBS}
- ${GSL_LIBS})
-
diff --git a/src/acom_music_box/__init__.py b/src/acom_music_box/__init__.py
new file mode 100644
index 00000000..b8f042a5
--- /dev/null
+++ b/src/acom_music_box/__init__.py
@@ -0,0 +1,21 @@
+"""
+This is the music_box package.
+
+This package contains modules for handling various aspects of a music box,
+including species, products, reactants, reactions, and more.
+"""
+__version__ = "2.1.5"
+
+from .utils import convert_time, convert_pressure, convert_temperature, convert_concentration
+from .music_box_species import Species
+from .music_box_product import Product
+from .music_box_reactant import Reactant
+from .music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary
+from .music_box_species_list import SpeciesList
+from .music_box_model_options import BoxModelOptions
+from .music_box_species_concentration import SpeciesConcentration
+from .music_box_reaction_rate import ReactionRate
+from .music_box_conditions import Conditions
+
+from .music_box_evolving_conditions import EvolvingConditions
+from .music_box import MusicBox
diff --git a/src/acom_music_box/music_box.py b/src/acom_music_box/music_box.py
new file mode 100644
index 00000000..1cef19b5
--- /dev/null
+++ b/src/acom_music_box/music_box.py
@@ -0,0 +1,737 @@
+import musica
+import csv
+from .music_box_conditions import Conditions
+from .music_box_model_options import BoxModelOptions
+from .music_box_species_list import SpeciesList
+from .music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary
+from .music_box_reaction_list import ReactionList
+from .music_box_evolving_conditions import EvolvingConditions
+import json
+import os
+
+import logging
+logger = logging.getLogger(__name__)
+
+
+class MusicBox:
+ """
+ Represents a box model with attributes such as box model options, species list, reaction list,
+ initial conditions, and evolving conditions.
+
+ Attributes:
+ boxModelOptions (BoxModelOptions): Options for the box model simulation.
+ speciesList (SpeciesList): A list of species.
+ reactionList (ReactionList): A list of reactions.
+ initialConditions (Conditions): Initial conditions for the simulation.
+ evolvingConditions (List[EvolvingConditions]): List of evolving conditions over time.
+ """
+
+ def __init__(
+ self,
+ box_model_options=None,
+ species_list=None,
+ reaction_list=None,
+ initial_conditions=None,
+ evolving_conditions=None,
+ config_file=None):
+ """
+ Initializes a new instance of the BoxModel class.
+
+ Args:
+ box_model_options (BoxModelOptions): Options for the box model simulation.
+ species_list (SpeciesList): A list of species.
+ reaction_list (ReactionList): A list of reactions.
+ initial_conditions (Conditions): Initial conditions for the simulation.
+ evolving_conditions (List[EvolvingConditions]): List of evolving conditions over time.
+ config_file (String): File path for the configuration file to be located. Default is "camp_data/config.json".
+ """
+ self.box_model_options = box_model_options if box_model_options is not None else BoxModelOptions()
+ self.species_list = species_list if species_list is not None else SpeciesList()
+ self.reaction_list = reaction_list if reaction_list is not None else ReactionList()
+ self.initial_conditions = initial_conditions if initial_conditions is not None else Conditions()
+ self.evolving_conditions = evolving_conditions if evolving_conditions is not None else EvolvingConditions([
+ ], [])
+ self.config_file = config_file if config_file is not None else "camp_data/config.json"
+
+ self.solver = None
+
+ def add_evolving_condition(self, time_point, conditions):
+ """
+ Add an evolving condition at a specific time point.
+
+ Args:
+ time_point (float): The time point for the evolving condition.
+ conditions (Conditions): The associated conditions at the given time point.
+ """
+ evolving_condition = EvolvingConditions(
+ time=[time_point], conditions=[conditions])
+ self.evolvingConditions.append(evolving_condition)
+
+ def generateConfig(self, directory):
+ """
+ Generate configuration JSON for the box model simulation and writes it to files in the specified directory.
+
+ Args:
+ directory (str): The directory where the configuration files will be written.
+
+ Returns:
+ None
+ """
+ output_path = "./src/configs/" + directory
+
+ # Check if directory exists and create it if it doesn't
+ if not os.path.exists(output_path):
+ os.makedirs(output_path)
+ os.makedirs(output_path + "/camp_data")
+
+ # Make camp_data config
+ with open(output_path + "/camp_data/config.json", 'w') as camp_config_file:
+ data = {
+ "camp-files": [
+ "species.json",
+ "reactions.json"
+ ]
+ }
+
+ camp_config_file.write(json.dumps(data, indent=4))
+
+ # Make species and reactions configs
+ with open(output_path + "/camp_data/species.json", 'w') as species_file:
+ species_file.write(self.generateSpeciesConfig())
+
+ with open(output_path + "/camp_data/reactions.json", 'w') as reactions_file:
+ reactions_file.write(self.generateReactionConfig())
+
+ # Make box model options config
+ with open(output_path + "/" + directory + "_config.json", 'w') as config_file:
+ data = {}
+
+ data["box model options"] = {
+ "grid": self.box_model_options.grid,
+ "chemistry time step [sec]": self.box_model_options.chem_step_time,
+ "output time step [sec]": self.box_model_options.output_step_time,
+ "simulation length [sec]": self.box_model_options.simulation_length,
+ }
+
+ data["chemical species"] = {}
+
+ if self.initial_conditions.species_concentrations is not None:
+ for species_concentration in self.initial_conditions.species_concentrations:
+ data["chemical species"][species_concentration.species.name] = {
+ "initial value [mol m-3]": species_concentration.concentration}
+
+ data["environmental conditions"] = {
+ "pressure": {
+ "initial value [Pa]": self.initial_conditions.pressure,
+ },
+ "temperature": {
+ "initial value [K]": self.initial_conditions.temperature,
+ },
+ }
+
+ data["evolving conditions"] = {
+ "evolving_conditions.csv": {},
+ }
+
+ data["initial conditions"] = {
+ "initial_conditions.csv": {}
+ }
+
+ data["model components"] = [
+ {
+ "type": "CAMP",
+ "configuration file": "camp_data/config.json",
+ "override species": {
+ "M": {
+ "mixing ratio mol mol-1": 1
+ }
+ },
+ "suppress output": {
+ "M": {}
+ }
+ }
+ ]
+
+ config_file.write(json.dumps(data, indent=4))
+
+ # Make evolving conditions config
+ with open(output_path + "/evolving_conditions.csv", 'w', newline='') as evolving_conditions_file:
+ writer = csv.writer(evolving_conditions_file)
+ writer.writerow(self.evolving_conditions.headers)
+
+ for i in range(len(self.evolving_conditions.times)):
+ row = [self.evolving_conditions.times[i]]
+
+ for header in self.evolving_conditions.headers[1:]:
+ if header == "ENV.pressure.Pa":
+ row.append(
+ self.evolving_conditions.conditions[i].pressure)
+ elif header == "ENV.temperature.K":
+ row.append(
+ self.evolving_conditions.conditions[i].temperature)
+ elif header.startswith("CONC."):
+ species_name = header.split('.')[1]
+ species_concentration = next(
+ (x for x in self.evolving_conditions.conditions[i].species_concentrations if x.species.name == species_name),
+ None)
+ row.append(species_concentration.concentration)
+ elif header.endswith(".s-1"):
+ reaction_name = header.split('.')
+
+ if reaction_name[0] == 'LOSS' or reaction_name[0] == 'EMIS':
+ reaction_name = reaction_name[0] + \
+ '_' + reaction_name[1]
+ else:
+ reaction_name = reaction_name[1]
+
+ reaction_rate = next(
+ (x for x in self.evolving_conditions.conditions[i].reaction_rates if x.reaction.name == reaction_name),
+ None)
+ row.append(reaction_rate.rate)
+
+ writer.writerow(row)
+
+ reaction_names = []
+ reaction_rates = []
+
+ for reaction_rate in self.initial_conditions.reaction_rates:
+ if reaction_rate.reaction.reaction_type == "PHOTOLYSIS":
+ name = "PHOT." + reaction_rate.reaction.name + ".s-1"
+ elif reaction_rate.reaction.reaction_type == "LOSS":
+ name = "LOSS." + reaction_rate.reaction.name + ".s-1"
+ elif reaction_rate.reaction.reaction_type == "EMISSION":
+ name = "EMISSION." + reaction_rate.reaction.name + ".s-1"
+
+ reaction_names.append(name)
+ reaction_rates.append(reaction_rate.rate)
+ # writes reaction rates inital conditions to file
+ with open(output_path + "/initial_conditions.csv", 'w', newline='') as initial_conditions_file:
+ writer = csv.writer(initial_conditions_file)
+ writer.writerow(reaction_names)
+ writer.writerow(reaction_rates)
+
+ def generateSpeciesConfig(self):
+ """
+ Generate a JSON configuration for the species in the box model.
+
+ Returns:
+ str: A JSON-formatted string representing the species configuration.
+ """
+
+ speciesArray = []
+
+ # Adds relative tolerance if value is set
+ if (self.species_list.relative_tolerance is not None):
+ relativeTolerance = {}
+ relativeTolerance["type"] = "RELATIVE_TOLERANCE"
+ relativeTolerance["value"] = self.species_list.relative_tolerance
+ speciesArray.append(relativeTolerance)
+
+ # Adds species to config
+ for species in self.species_list.species:
+ spec = {}
+
+ # Add species name if value is set
+ if (species.name is not None):
+ spec["name"] = species.name
+
+ spec["type"] = "CHEM_SPEC"
+
+ # Add species absoluate tolerance if value is set
+ if (species.absolute_tolerance is not None):
+ spec["absolute tolerance"] = species.absolute_tolerance
+
+ # Add species phase if value is set
+ if (species.phase is not None):
+ spec["phase"] = species.phase
+
+ # Add species molecular weight if value is set
+ if (species.molecular_weight is not None):
+ spec["molecular weight [kg mol-1]"] = species.molecular_weight
+
+ # Add species density if value is set
+ if (species.density is not None):
+ spec["density [kg m-3]"] = species.density
+
+ speciesArray.append(spec)
+
+ species_json = {
+ "camp-data": speciesArray
+ }
+
+ return json.dumps(species_json, indent=4)
+
+ def generateReactionConfig(self):
+ """
+ Generate a JSON configuration for the reactions in the box model.
+
+ Returns:
+ str: A JSON-formatted string representing the reaction configuration.
+ """
+ reacList = {}
+
+ # Add mechanism name if value is set
+ if self.reaction_list.name is not None:
+ reacList["name"] = self.reaction_list.name
+
+ reacList["type"] = "MECHANISM"
+
+ reactionsArray = []
+
+ # Adds reaction to config
+ for reaction in self.reaction_list.reactions:
+ reac = {}
+
+ # Adds reaction name if value is set
+ if (reaction.reaction_type is not None):
+ reac["type"] = reaction.reaction_type
+
+ reactants = {}
+
+ # Adds reactants
+ for reactant in reaction.reactants:
+ quantity = {}
+
+ # Adds reactant quantity if value is set
+ if reactant.quantity is not None:
+ quantity["qty"] = reactant.quantity
+ reactants[reactant.name] = quantity
+
+ reac["reactants"] = reactants
+
+ if not isinstance(reaction, Branched):
+ products = {}
+
+ # Adds products
+ for product in reaction.products:
+ yield_value = {}
+
+ # Adds product yield if value is set
+ if product.yield_value is not None:
+ yield_value["yield"] = product.yield_value
+ products[product.name] = yield_value
+
+ reac["products"] = products
+
+ # Add reaction parameters if necessary
+ if isinstance(reaction, Branched):
+ alkoxy_products = {}
+
+ # Adds alkoxy products
+ for alkoxy_product in reaction.alkoxy_products:
+ yield_value = {}
+
+ # Adds alkoxy product yield if value is set
+ if alkoxy_product.yield_value is not None:
+ yield_value["yield"] = alkoxy_product.yield_value
+ alkoxy_products[alkoxy_product.name] = yield_value
+
+ reac["alkoxy products"] = alkoxy_products
+
+ nitrate_products = {}
+
+ # Adds nitrate products
+ for nitrate_product in reaction.nitrate_products:
+ yield_value = {}
+
+ # Adds nitrate product yield if value is set
+ if nitrate_product.yield_value is not None:
+ yield_value["yield"] = nitrate_product.yield_value
+ nitrate_products[nitrate_product.name] = yield_value
+
+ reac["nitrate products"] = nitrate_products
+
+ # Adds parameters for the reaction
+ if reaction.X is not None:
+ reac["X"] = reaction.X
+ if reaction.Y is not None:
+ reac["Y"] = reaction.Y
+ if reaction.a0 is not None:
+ reac["a0"] = reaction.a0
+ if reaction.n is not None:
+ reac["n"] = reaction.n
+
+ elif isinstance(reaction, Arrhenius):
+ # Adds parameters for the reaction
+ if reaction.A is not None:
+ reac["A"] = reaction.A
+ if reaction.B is not None:
+ reac["B"] = reaction.B
+ if reaction.D is not None:
+ reac["D"] = reaction.D
+ if reaction.E is not None:
+ reac["E"] = reaction.E
+ if reaction.Ea is not None:
+ reac["Ea"] = reaction.Ea
+
+ elif isinstance(reaction, Tunneling):
+ # Adds parameters for the reaction
+ if reaction.A is not None:
+ reac["A"] = reaction.A
+ if reaction.B is not None:
+ reac["B"] = reaction.B
+ if reaction.C is not None:
+ reac["C"] = reaction.C
+
+ elif isinstance(reaction, Troe_Ternary):
+ # Adds parameters for the reaction
+ if reaction.k0_A is not None:
+ reac["k0_A"] = reaction.k0_A
+ if reaction.k0_B is not None:
+ reac["k0_B"] = reaction.k0_B
+ if reaction.k0_C is not None:
+ reac["k0_C"] = reaction.k0_C
+ if reaction.kinf_A is not None:
+ reac["kinf_A"] = reaction.kinf_A
+ if reaction.kinf_B is not None:
+ reac["kinf_B"] = reaction.kinf_B
+ if reaction.kinf_C is not None:
+ reac["kinf_C"] = reaction.kinf_C
+ if reaction.Fc is not None:
+ reac["Fc"] = reaction.Fc
+ if reaction.N is not None:
+ reac["N"] = reaction.N
+
+ # Adds reaction name if value is set
+ if (reaction.name is not None):
+ reac["MUSICA name"] = reaction.name
+
+ if (reaction.scaling_factor is not None):
+ reac["scaling factor"] = reaction.scaling_factor
+
+ reactionsArray.append(reac)
+
+ reacList["reactions"] = reactionsArray
+
+ reactionsJson = {
+ "camp-data": [reacList]
+ }
+
+ return json.dumps(reactionsJson, indent=4)
+
+ def create_solver(
+ self,
+ path_to_config,
+ solver_type=musica.micmsolver.rosenbrock,
+ number_of_grid_cells=1):
+ """
+ Creates a micm solver object using the CAMP configuration files.
+
+ Args:
+ path_to_config (str): The path to CAMP configuration directory.
+
+ Returns:
+ None
+ """
+ # Create a solver object using the configuration file
+ self.solver = musica.create_solver(
+ path_to_config,
+ musica.micmsolver.rosenbrock,
+ number_of_grid_cells)
+
+ def solve(self, output_path=None):
+ """
+ Solves the box model simulation and optionally writes the output to a file.
+
+ This function runs the box model simulation using the current settings and
+ conditions. If a path is provided, it writes the output of the simulation to
+ the specified file.
+
+ Args:
+ path_to_output (str, optional): The path to the file where the output will
+ be written. If None, no output file is created. Defaults to None.
+
+ Returns:
+ list: A 2D list where each inner list represents the results of the simulation
+ at a specific time step.
+ """
+
+ # sets up initial conditions to be current conditions
+ curr_conditions = self.initial_conditions
+
+ # sets up next condition if evolving conditions is not empty
+ next_conditions = None
+ next_conditions_time = 0
+ next_conditions_index = 0
+ if (len(self.evolving_conditions) != 0):
+ if (self.evolving_conditions.times[0] != 0):
+ next_conditions_index = 0
+ next_conditions = self.evolving_conditions.conditions[0]
+ next_conditions_time = self.evolving_conditions.times[0]
+ elif (len(self.evolving_conditions) > 1):
+ next_conditions_index = 1
+ next_conditions = self.evolving_conditions.conditions[1]
+ next_conditions_time = self.evolving_conditions.times[1]
+
+ # initalizes output headers
+ output_array = []
+
+ headers = []
+ headers.append("time")
+ headers.append("ENV.temperature")
+ headers.append("ENV.pressure")
+
+ if (self.solver is None):
+ raise Exception("Error: MusicBox object {} has no solver."
+ .format(self))
+ rate_constant_ordering = musica.user_defined_reaction_rates(
+ self.solver)
+
+ species_constant_ordering = musica.species_ordering(self.solver)
+
+ # adds species headers to output
+ ordered_species_headers = [
+ k for k,
+ v in sorted(
+ species_constant_ordering.items(),
+ key=lambda item: item[1])]
+ for spec in ordered_species_headers:
+ headers.append("CONC." + spec)
+
+ ordered_concentrations = self.order_species_concentrations(
+ curr_conditions, species_constant_ordering)
+ ordered_rate_constants = self.order_reaction_rates(
+ curr_conditions, rate_constant_ordering)
+
+ output_array.append(headers)
+
+ curr_time = 0
+ next_output_time = curr_time
+ # runs the simulation at each timestep
+
+ while (curr_time <= self.box_model_options.simulation_length):
+
+ # outputs to output_array if enough time has elapsed
+ if (next_output_time <= curr_time):
+ row = []
+ row.append(next_output_time)
+ row.append(curr_conditions.temperature)
+ row.append(curr_conditions.pressure)
+ for conc in ordered_concentrations:
+ row.append(conc)
+ output_array.append(row)
+ next_output_time += self.box_model_options.output_step_time
+
+ # iterates evolving conditions if enough time has elapsed
+ while (
+ next_conditions is not None and next_conditions_time <= curr_time):
+
+ curr_conditions.update_conditions(next_conditions)
+
+ # iterates next_conditions if there are remaining evolving
+ # conditions
+ if (len(self.evolving_conditions) > next_conditions_index + 1):
+ next_conditions_index += 1
+ next_conditions = self.evolving_conditions.conditions[next_conditions_index]
+ next_conditions_time = self.evolving_conditions.times[next_conditions_index]
+
+ ordered_rate_constants = self.order_reaction_rates(
+ curr_conditions, rate_constant_ordering)
+
+ else:
+ next_conditions = None
+
+ # calculate air density from the ideal gas law
+ BOLTZMANN_CONSTANT = 1.380649e-23
+ AVOGADRO_CONSTANT = 6.02214076e23
+ GAS_CONSTANT = BOLTZMANN_CONSTANT * AVOGADRO_CONSTANT
+ air_density = curr_conditions.pressure / \
+ (GAS_CONSTANT * curr_conditions.temperature)
+
+ # solves and updates concentration values in concentration array
+ if (not ordered_concentrations):
+ logger.info("Warning: ordered_concentrations list is empty.")
+ musica.micm_solve(
+ self.solver,
+ self.box_model_options.chem_step_time,
+ curr_conditions.temperature,
+ curr_conditions.pressure,
+ air_density,
+ ordered_concentrations,
+ ordered_rate_constants)
+
+ # increments time
+ curr_time += self.box_model_options.chem_step_time
+
+ # outputs to file if output is present
+ if (output_path is not None):
+ logger.info("path_to_output = {}".format(output_path))
+ with open(output_path, 'w', newline='') as output:
+ writer = csv.writer(output)
+ writer.writerows(output_array)
+
+ # returns output_array
+ return output_array
+
+ def readFromUIJson(self, path_to_json):
+ """
+ Reads and parses a JSON file from the MusicBox Interactive UI to set up the box model simulation.
+
+ This function takes the path to a JSON file, reads the file, and parses the JSON
+ to set up the box model simulation.
+
+ Args:
+ path_to_json (str): The path to the JSON file from the UI.
+
+ Returns:
+ None
+
+ Raises:
+ ValueError: If the JSON file cannot be read or parsed.
+ """
+
+ with open(path_to_json, 'r') as json_file:
+ data = json.load(json_file)
+
+ # Set box model options
+ self.box_model_options = BoxModelOptions.from_UI_JSON(data)
+
+ # Set species list
+ self.species_list = SpeciesList.from_UI_JSON(data)
+
+ # Set reaction list
+ self.reaction_list = ReactionList.from_UI_JSON(
+ data, self.species_list)
+
+ # Set initial conditions
+ self.initial_conditions = Conditions.from_UI_JSON(
+ data, self.species_list, self.reaction_list)
+
+ # Set evolving conditions
+ self.evolving_conditions = EvolvingConditions.from_UI_JSON(
+ data, self.species_list, self.reaction_list)
+
+ def readFromUIJsonString(self, data):
+ """
+ Reads and parses a JSON string from the MusicBox Interactive UI to set up the box model simulation.
+
+ Args:
+ json_string (str): The JSON string from the UI.
+
+ Returns:
+ None
+
+ Raises:
+ ValueError: If the JSON string cannot be parsed.
+ """
+
+ # Set box model options
+ self.box_model_options = BoxModelOptions.from_UI_JSON(data)
+
+ # Set species list
+ self.species_list = SpeciesList.from_UI_JSON(data)
+
+ # Set reaction list
+ self.reaction_list = ReactionList.from_UI_JSON(data, self.species_list)
+
+ # Set initial conditions
+ self.initial_conditions = Conditions.from_UI_JSON(
+ data, self.species_list, self.reaction_list)
+
+ # Set evolving conditions
+ self.evolving_conditions = EvolvingConditions.from_UI_JSON(
+ data, self.species_list, self.reaction_list)
+
+ def readConditionsFromJson(self, path_to_json):
+ """
+ Reads and parses a JSON file from the CAMP JSON file to set up the box model simulation.
+
+ Args:
+ path_to_json (str): The JSON path to the JSON file.
+
+ Returns:
+ None
+
+ Raises:
+ ValueError: If the JSON string cannot be parsed.
+ """
+
+ with open(path_to_json, 'r') as json_file:
+ data = json.load(json_file)
+ # Set box model options
+ self.box_model_options = BoxModelOptions.from_config_JSON(data)
+
+ # Set species list
+ self.species_list = SpeciesList.from_config_JSON(
+ path_to_json, data)
+
+ self.reaction_list = ReactionList.from_config_JSON(
+ path_to_json, data, self.species_list)
+
+ # Set initial conditions
+ self.initial_conditions = Conditions.from_config_JSON(
+ path_to_json, data, self.species_list, self.reaction_list)
+
+ # Set initial conditions
+ self.evolving_conditions = EvolvingConditions.from_config_JSON(
+ path_to_json, data, self.species_list, self.reaction_list)
+
+ def speciesOrdering(self):
+ """
+ Retrieves the ordering of species used in the solver.
+
+ This function calls the `species_ordering` function from the `musica` module,
+ passing the solver instance from the current object.
+
+ Returns:
+ dict: The ordered dictionary of species used in the solver.
+ """
+ return musica.species_ordering(self.solver)
+
+ def userDefinedReactionRates(self):
+ """
+ Retrieves the user-defined reaction rates from the solver.
+
+ This function calls the `user_defined_reaction_rates` function from the `musica` module,
+ passing the solver instance from the current object.
+
+ Returns:
+ dict: The dictionary of user-defined reaction rates used in the solver.
+ """
+ @classmethod
+ def order_reaction_rates(self, curr_conditions, rate_constant_ordering):
+ """
+ Orders the reaction rates based on the provided ordering.
+
+ This function takes the current conditions and a specified ordering for the rate constants,
+ and reorders the reaction rates accordingly.
+
+ Args:
+ rate_constants (dict): A dictionary of rate constants.
+ rate_constant_ordering (dict): A dictionary that maps rate constant keys to indices for ordering.
+
+ Returns:
+ list: An ordered list of rate constants.
+ """
+ rate_constants = {}
+ for rate in curr_conditions.reaction_rates:
+
+ if (rate.reaction.reaction_type == "PHOTOLYSIS"):
+ key = "PHOTO." + rate.reaction.name
+ elif (rate.reaction.reaction_type == "LOSS"):
+ key = "LOSS." + rate.reaction.name
+ elif (rate.reaction.reaction_type == "EMISSION"):
+ key = "EMIS." + rate.reaction.name
+ rate_constants[key] = rate.rate
+
+ ordered_rate_constants = len(rate_constants.keys()) * [0.0]
+ for key, value in rate_constants.items():
+
+ ordered_rate_constants[rate_constant_ordering[key]] = float(value)
+ return ordered_rate_constants
+
+ @classmethod
+ def order_species_concentrations(
+ self,
+ curr_conditions,
+ species_constant_ordering):
+ concentrations = {}
+
+ for concentraton in curr_conditions.species_concentrations:
+ concentrations[concentraton.species.name] = concentraton.concentration
+
+ ordered_concentrations = len(concentrations.keys()) * [0.0]
+
+ for key, value in concentrations.items():
+ ordered_concentrations[species_constant_ordering[key]] = value
+ return ordered_concentrations
diff --git a/src/acom_music_box/music_box_conditions.py b/src/acom_music_box/music_box_conditions.py
new file mode 100644
index 00000000..8ece10a2
--- /dev/null
+++ b/src/acom_music_box/music_box_conditions.py
@@ -0,0 +1,306 @@
+from .utils import convert_time, convert_pressure, convert_temperature, convert_concentration
+from .music_box_species_concentration import SpeciesConcentration
+from .music_box_species import Species
+from .music_box_reaction_rate import ReactionRate
+from typing import List
+import csv
+import os
+
+import logging
+logger = logging.getLogger(__name__)
+
+
+class Conditions:
+ """
+ Represents conditions for a simulation with attributes such as pressure, temperature, species concentrations,
+ and reaction rates.
+
+ Attributes:
+ pressure (float): The pressure of the conditions in atmospheres.
+ temperature (float): The temperature of the conditions in Kelvin.
+ speciesConcentrations (List[SpeciesConcentration]): A list of species concentrations.
+ reactionRates (List[ReactionRate]): A list of reaction rates.
+ """
+
+ def __init__(
+ self,
+ pressure=None,
+ temperature=None,
+ species_concentrations=None,
+ reaction_rates=None):
+ """
+ Initializes a new instance of the Conditions class.
+
+ Args:
+ pressure (float): The pressure of the conditions in atmospheres.
+ temperature (float): The temperature of the conditions in Kelvin.
+ species_concentrations (List[SpeciesConcentration]): A list of species concentrations. Default is an empty list.
+ reaction_rates (List[ReactionRate]): A list of reaction rates. Default is an empty list.
+ """
+ self.pressure = pressure
+ self.temperature = temperature
+ self.species_concentrations = species_concentrations if species_concentrations is not None else []
+ self.reaction_rates = reaction_rates if reaction_rates is not None else []
+
+ def __repr__(self):
+ return f"Conditions(pressure={self.pressure}, temperature={self.temperature}, species_concentrations={self.species_concentrations}, reaction_rates={self.reaction_rates})"
+
+ def __str__(self):
+ return f"Pressure: {self.pressure}, Temperature: {self.temperature}, Species Concentrations: {self.species_concentrations}, Reaction Rates: {self.reaction_rates}"
+
+ @classmethod
+ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list):
+ """
+ Creates an instance of the class from a UI JSON object.
+
+ This class method takes a UI JSON object, a species list, and a reaction list,
+ and uses them to create a new instance of the class.
+
+ Args:
+ UI_JSON (dict): The UI JSON object containing the initial conditions and settings.
+ species_list (SpeciesList): A SpeciesList containing the species involved in the simulation.
+ reaction_list (ReactionList): A ReactionList containing the reactions involved in the simulation.
+
+ Returns:
+ object: An instance of the Conditions class with the settings from the UI JSON object.
+ """
+ pressure = convert_pressure(
+ UI_JSON['conditions']['environmental conditions']['pressure'],
+ 'initial value')
+
+ temperature = convert_temperature(
+ UI_JSON['conditions']['environmental conditions']['temperature'],
+ 'initial value')
+
+ # Set initial species concentrations
+ species_concentrations = []
+ for chem_spec in UI_JSON['conditions']['chemical species']:
+ match = filter(lambda x: x.name == chem_spec, species_list.species)
+ species = next(match, None)
+
+ concentration = convert_concentration(
+ UI_JSON['conditions']['chemical species'][chem_spec], 'initial value')
+
+ species_concentrations.append(
+ SpeciesConcentration(
+ species, concentration))
+
+ for species in species_list.species:
+ if not any(conc.species.name ==
+ species.name for conc in species_concentrations):
+ species_concentrations.append(SpeciesConcentration(species, 0))
+
+ # Set initial reaction rates
+ reaction_rates = []
+
+ for reaction in UI_JSON['conditions']['initial conditions']:
+ match = filter(
+ lambda x: x.name == reaction.split('.')[1],
+ reaction_list.reactions)
+ reaction_from_list = next(match, None)
+
+ rate = UI_JSON['conditions']['initial conditions'][reaction]
+
+ reaction_rates.append(ReactionRate(reaction_from_list, rate))
+
+ return cls(
+ pressure,
+ temperature,
+ species_concentrations,
+ reaction_rates)
+
+ @classmethod
+ def from_config_JSON(
+ cls,
+ path_to_json,
+ config_JSON,
+ species_list,
+ reaction_list):
+ """
+ Creates an instance of the class from a configuration JSON object.
+
+ This class method takes a path to a JSON file, a configuration JSON object, a species list,
+ and a reaction list, and uses them to create a new instance of the class.
+
+ Args:
+ path_to_json (str): The path to the JSON file containing the initial conditions and settings.
+ config_JSON (dict): The configuration JSON object containing the initial conditions and settings.
+ species_list (SpeciesList): A SpeciesList containing the species involved in the simulation.
+ reaction_list (ReactionList): A ReactionList containing the reactions involved in the simulation.
+
+ Returns:
+ object: An instance of the Conditions class with the settings from the configuration JSON object.
+ """
+ pressure = convert_pressure(
+ config_JSON['environmental conditions']['pressure'],
+ 'initial value')
+
+ temperature = convert_temperature(
+ config_JSON['environmental conditions']['temperature'],
+ 'initial value')
+
+ # Set initial species concentrations
+ species_concentrations = []
+ reaction_rates = []
+
+ # reads initial conditions from csv if it is given
+ if 'initial conditions' in config_JSON and len(
+ list(config_JSON['initial conditions'].keys())) > 0:
+
+ initial_conditions_path = os.path.dirname(
+ path_to_json) + "/" + list(config_JSON['initial conditions'].keys())[0]
+ reaction_rates = Conditions.read_initial_rates_from_file(
+ initial_conditions_path, reaction_list)
+
+ # reads from config file directly if present
+ if 'chemical species' in config_JSON:
+ for chem_spec in config_JSON['chemical species']:
+ species = Species(name=chem_spec)
+ concentration = convert_concentration(
+ config_JSON['chemical species'][chem_spec], 'initial value')
+
+ species_concentrations.append(
+ SpeciesConcentration(
+ species, concentration))
+
+ for species in species_list.species:
+ if species.tracer_type == 'THIRD_BODY':
+ continue
+ if not any(conc.species.name ==
+ species.name for conc in species_concentrations):
+ species_concentrations.append(SpeciesConcentration(species, 0))
+
+ # Set initial reaction rates
+ for reaction in reaction_list.reactions:
+ if (reaction.name is None):
+ continue
+ if not any(rate.reaction.name ==
+ reaction.name for rate in reaction_rates):
+ reaction_rates.append(ReactionRate(reaction, 0))
+
+ return cls(
+ pressure,
+ temperature,
+ species_concentrations,
+ reaction_rates)
+
+ @classmethod
+ def read_initial_rates_from_file(cls, file_path, reaction_list):
+ """
+ Reads initial reaction rates from a file.
+
+ This class method takes a file path and a ReactionList, reads the file, and
+ sets the initial reaction rates based on the contents of the file.
+
+ Args:
+ file_path (str): The path to the file containing the initial reaction rates.
+ reaction_list (ReactionList): A ReactionList containing the reactions involved in the simulation.
+
+ Returns:
+ list: A list where each element represents the initial rate of a reaction.
+ """
+
+ reaction_rates = []
+
+ with open(file_path, 'r') as csv_file:
+ initial_conditions = list(csv.reader(csv_file))
+
+ if (len(initial_conditions) > 1):
+ # The first row of the CSV contains headers
+ headers = initial_conditions[0]
+
+ # The second row of the CSV contains rates
+ rates = initial_conditions[1]
+
+ for i in range(0, len(headers)):
+
+ reaction_rate = headers[i]
+
+ match = filter(
+ lambda x: x.name == reaction_rate.split('.')[1],
+ reaction_list.reactions)
+
+ reaction = next(match, None)
+ rate = rates[i]
+
+ reaction_rates.append(ReactionRate(reaction, rate))
+ return reaction_rates
+
+ def add_species_concentration(self, species_concentration):
+ """
+ Add a SpeciesConcentration instance to the list of species concentrations.
+
+ Args:
+ species_concentration (SpeciesConcentration): The SpeciesConcentration instance to be added.
+ """
+ self.species_concentrations.append(species_concentration)
+
+ def add_reaction_rate(self, reaction_rate):
+ """
+ Add a ReactionRate instance to the list of reaction rates.
+
+ Args:
+ reaction_rate (ReactionRate): The ReactionRate instance to be added.
+ """
+ self.reaction_rates.append(reaction_rate)
+
+ def get_concentration_array(self):
+ """
+ Retrieves an array of concentrations from the species_concentrations list.
+
+ Returns:
+ list: An array containing concentrations of each species.
+
+ Notes:
+ This function extracts the concentration attribute from each SpeciesConcentration object in
+ the species_concentrations list and returns them as a single array to be used by the micm solver.
+ """
+ concentration_array = []
+ for species_concentration in self.species_concentrations:
+ concentration_array.append(species_concentration.concentration)
+
+ return concentration_array
+
+ def get_reaction_rate_array(self):
+ """
+ Retrieves an array of reaction rates from the reaction_rates list.
+
+ Returns:
+ list: An array containing reaction rates for each reaction.
+
+ Notes:
+ This function extracts the rate attribute from each ReactionRate object in
+ the reaction_rates list and returns them as a single array to be used by the micm solver.
+ """
+ rate_array = []
+ for reaction_rate in self.reaction_rates:
+ rate_array.append(reaction_rate.rate)
+
+ return rate_array
+
+ def update_conditions(self, new_conditions):
+ """
+ Updates the conditions with new conditions when evolving conditions are present.
+
+ Args:
+ new_conditions (Conditions): The new conditions to be updated.
+ """
+ if new_conditions.pressure is not None:
+ self.pressure = new_conditions.pressure
+ if new_conditions.temperature is not None:
+ self.temperature = new_conditions.temperature
+ for conc in new_conditions.species_concentrations:
+ match = filter(
+ lambda x: x.species.name == conc.species.name,
+ self.species_concentrations)
+ for item in list(match):
+ item.concentration = conc.concentration
+
+ for rate in new_conditions.reaction_rates:
+
+ match = filter(
+ lambda x: x.reaction.name == rate.reaction.name,
+ self.reaction_rates)
+
+ for item in list(match):
+ item.rate = rate.rate
diff --git a/src/acom_music_box/music_box_evolving_conditions.py b/src/acom_music_box/music_box_evolving_conditions.py
new file mode 100644
index 00000000..0c7da184
--- /dev/null
+++ b/src/acom_music_box/music_box_evolving_conditions.py
@@ -0,0 +1,259 @@
+import csv
+import os
+from typing import List
+from .music_box_conditions import Conditions
+from .music_box_species_concentration import SpeciesConcentration
+from .music_box_reaction_rate import ReactionRate
+
+
+class EvolvingConditions:
+ """
+ Represents evolving conditions with attributes such as time and associated conditions.
+
+ Attributes:
+ time (List[float]): A list of time points.
+ conditions (List[Conditions]): A list of associated conditions.
+ """
+
+ def __init__(self, headers=None, times=None, conditions=None):
+ """
+ Initializes an instance of the EvolvingConditions class.
+
+ Args:
+ headers (list, optional): A list of headers for the data. Defaults to None.
+ times (list, optional): A list of times at which the conditions are recorded. Defaults to None.
+ conditions (list, optional): A list of conditions at each time point. Defaults to None.
+ """
+ self.headers = headers if headers is not None else []
+ self.times = times if times is not None else []
+ self.conditions = conditions if conditions is not None else []
+
+ @classmethod
+ def from_UI_JSON(cls, UI_JSON, species_list, reaction_list):
+ """
+ Create a new instance of the EvolvingConditions class from a JSON object.
+
+ Args:
+ UI_JSON (dict): A JSON object representing the evolving conditions.
+
+ Returns:
+ EvolvingConditions: A new instance of the EvolvingConditions class.
+ """
+ times = []
+ conditions = []
+
+ headers = UI_JSON['conditions']['evolving conditions'][0]
+
+ evol_from_json = UI_JSON['conditions']['evolving conditions']
+ for i in range(1, len(evol_from_json)):
+ times.append(float(evol_from_json[i][0]))
+
+ pressure = None
+ if 'ENV.pressure.Pa' in headers:
+ pressure = float(
+ evol_from_json[i][headers.index('ENV.pressure.Pa')])
+
+ temperature = None
+ if 'ENV.temperature.K' in headers:
+ temperature = float(
+ evol_from_json[i][headers.index('ENV.temperature.K')])
+
+ concentrations = []
+ concentration_headers = list(
+ filter(lambda x: 'CONC' in x, headers))
+ for j in range(len(concentration_headers)):
+ match = filter(
+ lambda x: x.name == concentration_headers[j].split('.')[1],
+ species_list.species)
+ species = next(match, None)
+
+ concentration = float(
+ evol_from_json[i][headers.index(concentration_headers[j])])
+ concentrations.append(
+ SpeciesConcentration(
+ species, concentration))
+
+ rates = []
+ rate_headers = list(filter(lambda x: 's-1' in x, headers))
+ for k in range(len(rate_headers)):
+ name_to_match = rate_headers[k].split('.')
+
+ if name_to_match[0] == 'LOSS' or name_to_match[0] == 'EMIS':
+ name_to_match = name_to_match[0] + '_' + name_to_match[1]
+ else:
+ name_to_match = name_to_match[1]
+
+ match = filter(
+ lambda x: x.name == name_to_match,
+ reaction_list.reactions)
+ reaction = next(match, None)
+
+ rate = float(evol_from_json[i][headers.index(rate_headers[k])])
+ rates.append(ReactionRate(reaction, rate))
+
+ conditions.append(
+ Conditions(
+ pressure,
+ temperature,
+ concentrations,
+ rates))
+
+ return cls(headers, times, conditions)
+
+ @classmethod
+ def from_config_JSON(
+ cls,
+ path_to_json,
+ config_JSON,
+ species_list,
+ reaction_list):
+ """
+ Creates an instance of the EvolvingConditions class from a configuration JSON object.
+
+ This class method takes a path to a JSON file, a configuration JSON object, a SpeciesList,
+ and a ReactionList, and uses them to create a new instance of the EvolvingConditions class.
+
+ Args:
+ path_to_json (str): The path to the JSON file containing the initial conditions and settings.
+ config_JSON (dict): The configuration JSON object containing the initial conditions and settings.
+ species_list (SpeciesList): A SpeciesList containing the species involved in the simulation.
+ reaction_list (ReactionList): A ReactionList containing the reactions involved in the simulation.
+
+ Returns:
+ EvolvingConditions: An instance of the EvolvingConditions class with the settings from the configuration JSON object.
+ """
+
+ evolving_conditions = EvolvingConditions()
+
+ # Check if 'evolving conditions' is a key in the JSON config
+ if 'evolving conditions' in config_JSON:
+ if len(config_JSON['evolving conditions'].keys()) > 0:
+ # Construct the path to the evolving conditions file
+ evolving_conditions_path = (
+ os.path.dirname(path_to_json) +
+ "/" +
+ list(
+ config_JSON['evolving conditions'].keys())[0])
+ evolving_conditions = EvolvingConditions.read_conditions_from_file(
+ evolving_conditions_path, species_list, reaction_list)
+
+ return evolving_conditions
+
+ def add_condition(self, time_point, conditions):
+ """
+ Add an evolving condition at a specific time point.
+
+ Args:
+ time_point (float): The time point for the evolving condition.
+ conditions (Conditions): The associated conditions at the given time point.
+ """
+ self.time.append(time_point)
+ self.conditions.append(conditions)
+
+ @classmethod
+ def read_conditions_from_file(cls, file_path, species_list, reaction_list):
+ """
+ TODO: Read conditions from a file and update the evolving conditions.
+
+ Args:
+ file_path (str): The path to the file containing conditions UI_JSON.
+ """
+
+ times = []
+ conditions = []
+
+ # Open the evolving conditions file and read it as a CSV
+ with open(file_path, 'r') as csv_file:
+ evolving_conditions = list(csv.reader(csv_file))
+
+ if (len(evolving_conditions) > 1):
+ # The first row of the CSV contains headers
+ headers = evolving_conditions[0]
+
+ # Iterate over the remaining rows of the CSV
+ for i in range(1, len(evolving_conditions)):
+ # The first column of each row is a time value
+ times.append(float(evolving_conditions[i][0]))
+
+ # Initialize pressure and temperature as None
+ pressure = None
+ temperature = None
+
+ # If pressure and temperature headers are present in the
+ # CSV, extract their values
+ if 'ENV.pressure.Pa' in headers:
+ pressure = float(
+ evolving_conditions[i][headers.index('ENV.pressure.Pa')])
+ if 'ENV.temperature.K' in headers:
+ temperature = float(
+ evolving_conditions[i][headers.index('ENV.temperature.K')])
+
+ # Initialize concentrations list and extract concentration
+ # headers
+ concentrations = []
+ concentration_headers = list(
+ filter(lambda x: 'CONC' in x, headers))
+
+ # For each concentration header, find the matching species
+ # and append its concentration to the list
+ for j in range(len(concentration_headers)):
+ match = filter(
+ lambda x: x.name == concentration_headers[j].split('.')[1],
+ species_list.species)
+ species = next(match, None)
+ concentration = float(
+ evolving_conditions[i][headers.index(concentration_headers[j])])
+
+ concentrations.append(
+ SpeciesConcentration(
+ species, concentration))
+
+ # Initialize rates list and extract rate headers
+ rates = []
+ rate_headers = list(filter(lambda x: 's-1' in x, headers))
+
+ # For each rate header, find the matching reaction and
+ # append its rate to the list
+ for k in range(len(rate_headers)):
+ name_to_match = rate_headers[k].split('.')
+
+ if name_to_match[0] == 'LOSS' or name_to_match[0] == 'EMIS':
+ name_to_match = name_to_match[0] + \
+ '_' + name_to_match[1]
+ else:
+ name_to_match = name_to_match[1]
+ match = filter(
+ lambda x: x.name == name_to_match,
+ reaction_list.reactions)
+ reaction = next(match, None)
+ rate = float(
+ evolving_conditions[i][headers.index(rate_headers[k])])
+ rates.append(ReactionRate(reaction, rate))
+
+ # Append the conditions for this time point to the
+ # conditions list
+ conditions.append(
+ Conditions(
+ pressure,
+ temperature,
+ concentrations,
+ rates))
+
+ # Return a new instance of the class with the times and conditions
+
+ return cls(times=times, conditions=conditions)
+
+ # allows len overload for this class
+
+ def __len__(self):
+ """
+ Returns the number of time points in the EvolvingConditions instance.
+
+ This method is a part of Python's data model methods and allows the built-in
+ `len()` function to work with an instance of the EvolvingConditions class.
+ It should return the number of time points for which conditions are recorded.
+
+ Returns:
+ int: The number of time points in the EvolvingConditions instance.
+ """
+ return len(self.times)
diff --git a/src/acom_music_box/music_box_main.py b/src/acom_music_box/music_box_main.py
new file mode 100644
index 00000000..b6dd522f
--- /dev/null
+++ b/src/acom_music_box/music_box_main.py
@@ -0,0 +1,97 @@
+import os
+import argparse
+from acom_music_box import MusicBox
+
+
+import math
+import datetime
+import sys
+
+import logging
+logger = logging.getLogger(__name__)
+
+
+# configure argparse for key-value pairs
+class KeyValueAction(argparse.Action):
+ def __call__(self, parser, namespace, values, option_string=None):
+ for value in values:
+ key, val = value.split('=')
+ setattr(namespace, key, val)
+
+# Retrieve named arguments from the command line and
+# return in a dictionary of keywords.
+# argPairs = list of arguments, probably from sys.argv[1:]
+# named arguments are formatted like this=3.14159
+# return dictionary of keywords and values
+
+
+def getArgsDictionary(argPairs):
+ parser = argparse.ArgumentParser(
+ description='Process some key=value pairs.')
+ parser.add_argument(
+ 'key_value_pairs',
+ nargs='+', # This means one or more arguments are expected
+ action=KeyValueAction,
+ help="Arguments in key=value format. Example: configFile=my_config.json"
+ )
+
+ argDict = vars(parser.parse_args(argPairs)) # return dictionary
+
+ return (argDict)
+
+
+def main():
+ logging.basicConfig(stream=sys.stdout, level=logging.INFO)
+ logger.info("{}".format(__file__))
+ logger.info("Start time: {}".format(datetime.datetime.now()))
+
+ logger.info("Hello, MusicBox World!")
+ logger.info("Working directory = {}".format(os.getcwd()))
+
+ # retrieve and parse the command-line arguments
+ myArgs = getArgsDictionary(sys.argv[1:])
+ logger.info("Command line = {}".format(myArgs))
+
+ # set up the home configuration file
+ musicBoxConfigFile = None
+ if ("configFile" in myArgs):
+ musicBoxConfigFile = myArgs.get("configFile")
+
+ # set up the output directory
+ musicBoxOutputDir = ".\\" # default
+ if ("outputDir" in myArgs):
+ musicBoxOutputDir = myArgs.get("outputDir")
+
+ # check for required arguments and provide examples
+ if (musicBoxConfigFile is None):
+ errorString = "Error: The configFile parameter is required."
+ errorString += (
+ " Example: configFile={}" .format(
+ os.path.join(
+ "tests",
+ "configs",
+ "analytical_config",
+ "my_config.json")))
+ raise Exception(errorString)
+
+ # create and load a MusicBox object
+ myBox = MusicBox()
+ myBox.readConditionsFromJson(musicBoxConfigFile)
+ logger.info("myBox = {}".format(myBox))
+
+ # create solver and solve, writing output to requested directory
+ campConfig = os.path.join(
+ os.path.dirname(musicBoxConfigFile),
+ myBox.config_file)
+ logger.info("CAMP config = {}".format(campConfig))
+ myBox.create_solver(campConfig)
+ logger.info("myBox.solver = {}".format(myBox.solver))
+ mySolution = myBox.solve(os.path.join(musicBoxOutputDir, "mySolution.csv"))
+ logger.info("mySolution = {}".format(mySolution))
+
+ logger.info("End time: {}".format(datetime.datetime.now()))
+ sys.exit(0)
+
+
+if __name__ == "__main__":
+ main()
diff --git a/src/acom_music_box/music_box_model_options.py b/src/acom_music_box/music_box_model_options.py
new file mode 100644
index 00000000..f3124595
--- /dev/null
+++ b/src/acom_music_box/music_box_model_options.py
@@ -0,0 +1,84 @@
+from .utils import convert_time, convert_pressure, convert_temperature, convert_concentration
+
+
+class BoxModelOptions:
+ """
+ Represents options for a box model simulation.
+
+ Attributes:
+ grid (str): The type of grid. Default is "box".
+ chemStepTime (float): Time step for chemical reactions in the simulation in seconds.
+ outputStepTime (float): Time step for output data in the simulation in hours.
+ simulationLength (float): Length of the simulation in hours.
+ """
+
+ def __init__(
+ self,
+ chem_step_time=None,
+ output_step_time=None,
+ simulation_length=None,
+ grid="box"):
+ """
+ Initializes a new instance of the BoxModelOptions class.
+
+ Args:
+ chem_step_time (float): Time step for chemical reactions in the simulation in seconds.
+ output_step_time (float): Time step for output data in the simulation in hours.
+ simulation_length (float): Length of the simulation in hours.
+ grid (str): The type of grid. Default is "box".
+ """
+ self.chem_step_time = chem_step_time
+ self.output_step_time = output_step_time
+ self.simulation_length = simulation_length
+ self.grid = grid
+
+ @classmethod
+ def from_UI_JSON(cls, UI_JSON):
+ """
+ Create a new instance of the BoxModelOptions class from a JSON object from the MusicBox Interactive UI.
+
+ Args:
+ UI_JSON (dict): A JSON object representing the box model options from the user interface options.
+
+ Returns:
+ BoxModelOptions: A new instance of the BoxModelOptions class.
+ """
+ chem_step_time = convert_time(
+ UI_JSON['conditions']['box model options'],
+ 'chemistry time step')
+ output_step_time = convert_time(
+ UI_JSON['conditions']['box model options'],
+ 'output time step')
+ simulation_length = convert_time(
+ UI_JSON['conditions']['box model options'],
+ 'simulation length')
+
+ grid = UI_JSON['conditions']['box model options']['grid']
+
+ return cls(chem_step_time, output_step_time, simulation_length, grid)
+
+ @classmethod
+ def from_config_JSON(cls, config_JSON):
+ """
+ Create a new instance of the BoxModelOptions class from a JSON object from a configuration JSON.
+
+ Args:
+ UI_JSON (dict): A JSON object representing box model options.
+
+ Returns:
+ BoxModelOptions: A new instance of the BoxModelOptions class.
+ """
+
+ chem_step_time = convert_time(
+ config_JSON['box model options'],
+ 'chemistry time step')
+ output_step_time = convert_time(
+ config_JSON['box model options'],
+ 'output time step')
+ simulation_length = convert_time(
+ config_JSON['box model options'],
+ 'simulation length')
+
+ grid = config_JSON['box model options']['grid']
+
+ return cls(chem_step_time, output_step_time, simulation_length, grid)
diff --git a/src/acom_music_box/music_box_product.py b/src/acom_music_box/music_box_product.py
new file mode 100644
index 00000000..a193face
--- /dev/null
+++ b/src/acom_music_box/music_box_product.py
@@ -0,0 +1,21 @@
+class Product:
+ """
+ Represents a product with attributes such as name and yield.
+
+ Attributes:
+ name (str): The name of the product.
+ species (Species): An instance of the Species class representing the product.
+ yield_value (float): The yield of the product.
+ """
+
+ def __init__(self, species, yield_value=None):
+ """
+ Initializes a new instance of the Product class.
+
+ Args:
+ species (Species): An instance of the Species class representing the product.
+ yield_value (float): The yield of the product.
+ """
+ self.name = species.name
+ self.species = species
+ self.yield_value = yield_value
diff --git a/src/acom_music_box/music_box_reactant.py b/src/acom_music_box/music_box_reactant.py
new file mode 100644
index 00000000..c88dae0d
--- /dev/null
+++ b/src/acom_music_box/music_box_reactant.py
@@ -0,0 +1,20 @@
+class Reactant:
+ """
+ Represents a reactant with attributes such as name and quantity.
+
+ Attributes:
+ name (str): The name of the reactant.
+ quantity (float): The quantity of the reactant.
+ """
+
+ def __init__(self, species, quantity=None):
+ """
+ Initializes a new instance of the Reactant class.
+
+ Args:
+ species (Species): An instance of the Species class representing the reactant.
+ quantity (float): The quantity of the reactant.
+ """
+ self.name = species.name
+ self.species = species
+ self.quantity = quantity
diff --git a/src/acom_music_box/music_box_reaction.py b/src/acom_music_box/music_box_reaction.py
new file mode 100644
index 00000000..e02ed88b
--- /dev/null
+++ b/src/acom_music_box/music_box_reaction.py
@@ -0,0 +1,224 @@
+from typing import List
+
+
+class Reaction:
+ """
+ Represents a chemical reaction with attributes such as name, type, reactants, and products.
+
+ Attributes:
+ name (str): The name of the reaction.
+ reaction_type (str): The type of the reaction.
+ reactants (List[Reactant]): A list of Reactant instances representing the reactants. Default is an empty list.
+ products (List[Product]): A list of Product instances representing the products. Default is an empty list.
+ scaling_factor (float, optional): A scaling factor for the reaction rate. Defaults to None.
+ """
+
+ def __init__(
+ self,
+ name=None,
+ reaction_type=None,
+ reactants=None,
+ products=None,
+ scaling_factor=None):
+ """
+ Initializes a new instance of the Reaction class.
+
+ Args:
+ name (str): The name of the reaction.
+ reaction_type (str): The type of the reaction.
+ reactants (List[Reactant]): A list of Reactant instances representing the reactants. Default is an empty list.
+ products (List[Product]): A list of Product instances representing the products. Default is an empty list.
+ scaling_factor (float, optional): A scaling factor for the reaction rate. Defaults to None.
+ """
+ self.name = name
+ self.reaction_type = reaction_type
+ self.reactants = reactants if reactants is not None else []
+ self.products = products if products is not None else []
+ self.scaling_factor = scaling_factor
+
+ def __str__(self):
+ return f"{self.name}: {self.reaction_type}"
+
+ def __repr__(self):
+ return f"{self.name}: {self.reaction_type}"
+
+ def add_reactant(self, reactant):
+ """
+ Add a Reactant instance to the list of reactants.
+
+ Args:
+ reactant (Reactant): The Reactant instance to be added.
+ """
+ self.reactants.append(reactant)
+
+ def add_product(self, product):
+ """
+ Add a Product instance to the list of products.
+
+ Args:
+ product (Product): The Product instance to be added.
+ """
+ self.products.append(product)
+
+
+class Branched(Reaction):
+
+ def __init__(
+ self,
+ name=None,
+ reaction_type=None,
+ reactants=None,
+ alkoxy_products=None,
+ nitrate_products=None,
+ X=None,
+ Y=None,
+ a0=None,
+ n=None):
+ """
+ Initializes an instance of the Branched class.
+
+ This method initializes an instance of the Branched class with optional parameters for name,
+ reaction type, reactants, alkoxy products, nitrate products, X, Y, a0, and n. If these parameters
+ are not provided, they will be set to None.
+
+ Args:
+ name (str, optional): The name of the reaction. Defaults to None.
+ reaction_type (str, optional): The type of the reaction. Defaults to None.
+ reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
+ alkoxy_products (list, optional): A list of alkoxy products produced by the reaction. Defaults to None.
+ nitrate_products (list, optional): A list of nitrate products produced by the reaction. Defaults to None.
+ X (float, optional): A parameter related to the reaction. Defaults to None.
+ Y (float, optional): A parameter related to the reaction. Defaults to None.
+ a0 (float, optional): A parameter related to the reaction. Defaults to None.
+ n (float, optional): A parameter related to the reaction. Defaults to None.
+ """
+
+ super().__init__(
+ name,
+ reaction_type,
+ reactants,
+ alkoxy_products +
+ nitrate_products)
+ self.X = X
+ self.Y = Y
+ self.a0 = a0
+ self.n = n
+ self.alkoxy_products = alkoxy_products
+ self.nitrate_products = nitrate_products
+
+
+class Arrhenius(Reaction):
+ def __init__(
+ self,
+ name=None,
+ reaction_type=None,
+ reactants=None,
+ products=None,
+ A=None,
+ B=None,
+ D=None,
+ E=None,
+ Ea=None):
+ """
+ Initializes an instance of the Arrhenius class.
+
+ This method initializes an instance of the Arrhenius class with optional parameters for name,
+ reaction type, reactants, products, and Arrhenius parameters A, B, D, E, Ea. If these parameters
+ are not provided, they will be set to None.
+
+ Args:
+ name (str, optional): The name of the reaction. Defaults to None.
+ reaction_type (str, optional): The type of the reaction. Defaults to None.
+ reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
+ products (list, optional): A list of products produced by the reaction. Defaults to None.
+ A (float, optional): The pre-exponential factor in the Arrhenius equation. Defaults to None.
+ B (float, optional): The temperature exponent in the Arrhenius equation. Defaults to None.
+ D (float, optional): A parameter in the Arrhenius equation. Defaults to None.
+ E (float, optional): A parameter in the Arrhenius equation. Defaults to None.
+ Ea (float, optional): The activation energy in the Arrhenius equation. Defaults to None.
+ """
+ super().__init__(name, reaction_type, reactants, products)
+ self.A = A
+ self.B = B
+ self.D = D
+ self.E = E
+ self.Ea = Ea
+
+
+class Tunneling(Reaction):
+ def __init__(
+ self,
+ name=None,
+ reaction_type=None,
+ reactants=None,
+ products=None,
+ A=None,
+ B=None,
+ C=None):
+ """
+ Initializes an instance of the Tunneling class.
+
+ This method initializes an instance of the Tunneling class with optional parameters for name,
+ reaction type, reactants, products, and Tunneling parameters A, B, C. If these parameters
+ are not provided, they will be set to None.
+
+ Args:
+ name (str, optional): The name of the reaction. Defaults to None.
+ reaction_type (str, optional): The type of the reaction. Defaults to None.
+ reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
+ products (list, optional): A list of products produced by the reaction. Defaults to None.
+ A (float, optional): A parameter related to the reaction. Defaults to None.
+ B (float, optional): A parameter related to the reaction. Defaults to None.
+ C (float, optional): A parameter related to the reaction. Defaults to None.
+ """
+ super().__init__(name, reaction_type, reactants, products)
+ self.A = A
+ self.B = B
+ self.C = C
+
+
+class Troe_Ternary(Reaction):
+ def __init__(
+ self,
+ name=None,
+ reaction_type=None,
+ reactants=None,
+ products=None,
+ k0_A=None,
+ k0_B=None,
+ k0_C=None,
+ kinf_A=None,
+ kinf_B=None,
+ kinf_C=None,
+ Fc=None,
+ N=None):
+ """
+ Initializes an instance of the Troe_Ternary class.
+
+ This method initializes an instance of the Troe_Ternary class with optional parameters for name,
+ reaction type, reactants, products, and Troe_Ternary parameters k0_A, k0_B, k0_C, kinf_A, kinf_B,
+ kinf_C, Fc, N. If these parameters are not provided, they will be set to None.
+
+ Args:
+ name (str, optional): The name of the reaction. Defaults to None.
+ reaction_type (str, optional): The type of the reaction. Defaults to None.
+ reactants (list, optional): A list of reactants involved in the reaction. Defaults to None.
+ products (list, optional): A list of products produced by the reaction. Defaults to None.
+ k0_A (float, optional): A parameter related to the reaction. Defaults to None.
+ k0_B (float, optional): A parameter related to the reaction. Defaults to None.
+ k0_C (float, optional): A parameter related to the reaction. Defaults to None.
+ kinf_A (float, optional): A parameter related to the reaction. Defaults to None.
+ kinf_B (float, optional): A parameter related to the reaction. Defaults to None.
+ kinf_C (float, optional): A parameter related to the reaction. Defaults to None.
+ Fc (float, optional): A parameter related to the reaction. Defaults to None.
+ N (float, optional): A parameter related to the reaction. Defaults to None.
+ """
+ super().__init__(name, reaction_type, reactants, products)
+ self.k0_A = k0_A
+ self.k0_B = k0_B
+ self.k0_C = k0_C
+ self.kinf_A = kinf_A
+ self.kinf_B = kinf_B
+ self.kinf_C = kinf_C
+ self.Fc = Fc
+ self.N = N
diff --git a/src/acom_music_box/music_box_reaction_list.py b/src/acom_music_box/music_box_reaction_list.py
new file mode 100644
index 00000000..78f54cfc
--- /dev/null
+++ b/src/acom_music_box/music_box_reaction_list.py
@@ -0,0 +1,277 @@
+import os
+import json
+from typing import List
+from .music_box_reaction import Reaction, Branched, Arrhenius, Tunneling, Troe_Ternary
+from .music_box_reactant import Reactant
+from .music_box_product import Product
+
+import logging
+logger = logging.getLogger(__name__)
+
+
+class ReactionList:
+ """
+ Represents a list of chemical reactions.
+
+ Attributes:
+ reactions (List[Reaction]): A list of Reaction instances.
+ """
+
+ def __init__(self, name=None, reactions=None):
+ """
+ Initializes an instance of the ReactionList class.
+
+ This method initializes an instance of the ReactionList class with an optional name and list of reactions.
+ If these parameters are not provided, they will be set to None.
+
+ Args:
+ name (str, optional): The name of the reaction list. Defaults to None.
+ reactions (list, optional): A list of reactions in the reaction list. Defaults to None.
+ """
+
+ self.name = name
+ self.reactions = reactions if reactions is not None else []
+
+ @classmethod
+ def from_UI_JSON(cls, UI_JSON, species_list):
+ """
+ Create a new instance of the ReactionList class from a JSON object.
+
+ Args:
+ UI_JSON (dict): A JSON object from the MusicBox Interactive UI representing the reaction list.
+
+ Returns:
+ ReactionList: A new instance of the ReactionList class.
+ """
+ list_name = UI_JSON['mechanism']['reactions']['camp-data'][0]['name']
+
+ reactions = []
+
+ for reaction in UI_JSON['mechanism']['reactions']['camp-data'][0]['reactions']:
+
+ reactions.append(
+ ReactionList.get_reactions_from_JSON(
+ reaction, species_list))
+
+ return cls(list_name, reactions)
+
+ @classmethod
+ def from_config_JSON(cls, path_to_json, config_JSON, species_list):
+ """
+ Create a new instance of the ReactionList class from a JSON object.
+
+ Args:
+ UI_JSON (dict): A JSON object a config JSON representing the reaction list.
+
+ Returns:
+ ReactionList: A new instance of the ReactionList class.
+ """
+
+ reactions = []
+ list_name = None
+
+ # gets config file path
+ config_file_path = os.path.dirname(
+ path_to_json) + "/" + config_JSON['model components'][0]['configuration file']
+
+ # opnens config path to read reaction file
+ with open(config_file_path, 'r') as json_file:
+ config = json.load(json_file)
+
+ # assumes reactions file is second in the list
+ if (len(config['camp-files']) > 1):
+ reaction_file_path = os.path.dirname(
+ config_file_path) + "/" + config['camp-files'][1]
+ with open(reaction_file_path, 'r') as reaction_file:
+ reaction_data = json.load(reaction_file)
+
+ # assumes there is only one mechanism
+
+ list_name = reaction_data['camp-data'][0]['name']
+ for reaction in reaction_data['camp-data'][0]['reactions']:
+ reactions.append(
+ ReactionList.get_reactions_from_JSON(
+ reaction, species_list))
+
+ return cls(list_name, reactions)
+
+ def add_reaction(self, reaction):
+ """
+ Add a Reaction instance to the ReactionList.
+
+ Args:
+ reaction (Reaction): The Reaction instance to be added.
+ """
+ self.reactions.append(reaction)
+
+ @classmethod
+ def get_reactants_from_JSON(self, reaction, species_list):
+ """
+ Retrieves reactants from a JSON object.
+
+ This method iterates over the 'reactants' field of the provided JSON object,
+ matches each reactant with a species from the provided species list, and
+ creates a Reactant object for each one.
+
+ Args:
+ reaction (dict): A dictionary representing a reaction, as parsed from JSON.
+ species_list (SpeciesList): A list of all possible species.
+
+ Returns:
+ list: A list of Reactant objects representing the reactants of the reaction.
+ """
+ reactants = []
+
+ if ('reactants' in reaction.keys()):
+ for reactant, reactant_info in reaction['reactants'].items():
+ match = filter(
+ lambda x: x.name == reactant,
+ species_list.species)
+ species = next(match, None)
+ quantity = reactant_info['qty'] if 'qty' in reactant_info else None
+
+ reactants.append(Reactant(species, quantity))
+ return reactants
+
+ @classmethod
+ def get_products_from_JSON(self, reaction, species_list):
+ """
+ Extracts products from a JSON object.
+
+ This method checks if the 'products' field is present in the provided JSON object.
+ If it is, the method iterates over the 'products' field, matches each product with
+ a species from the provided species list, and creates a Product object for each one.
+
+ Args:
+ reaction (dict): A dictionary representing a reaction, as parsed from JSON.
+ species_list (SpeciesList): A list of all possible species.
+
+ Returns:
+ list: A list of Product objects representing the products of the reaction, or
+ an empty list if the 'products' field is not present in the JSON object.
+ """
+ products = []
+ if 'products' in reaction:
+ for product, product_info in reaction['products'].items():
+ match = filter(
+ lambda x: x.name == product,
+ species_list.species)
+ species = next(match, None)
+ yield_value = product_info['yield'] if 'yield' in product_info else None
+
+ products.append(Product(species, yield_value))
+ return products
+
+ @classmethod
+ def get_reactions_from_JSON(self, reaction, species_list):
+ """
+ Retrieves reactions from a JSON object.
+
+ This method takes a reaction and a SpeciesList, and retrieves the corresponding reactions
+ from a JSON object.
+
+ Args:
+ reaction (dict): A dictionary representing a reaction.
+ species_list (SpeciesList): A SpeciesList containing the species involved in the reactions.
+
+ Returns:
+ Reaction: A Reaction object created from the provided JSON reaction.
+ """
+
+ name = reaction['MUSICA name'] if 'MUSICA name' in reaction else None
+ scaling_factor = reaction['scaling factor'] if 'scaling factor' in reaction else None
+ reaction_type = reaction['type']
+
+ reactants = ReactionList.get_reactants_from_JSON(
+ reaction, species_list)
+ products = ReactionList.get_products_from_JSON(reaction, species_list)
+
+ if reaction_type == 'WENNBERG_NO_RO2':
+ alkoxy_products = []
+
+ for alkoxy_product, alkoxy_product_info in reaction.get(
+ 'alkoxy products', {}).items():
+ match = filter(
+ lambda x: x.name == alkoxy_product,
+ species_list.species)
+ species = next(match, None)
+ yield_value = alkoxy_product_info.get('yield')
+
+ alkoxy_products.append(Product(species, yield_value))
+
+ nitrate_products = []
+
+ for nitrate_product, nitrate_product_info in reaction.get(
+ 'nitrate products', {}).items():
+ match = filter(
+ lambda x: x.name == nitrate_product,
+ species_list.species)
+ species = next(match, None)
+ yield_value = nitrate_product_info.get('yield')
+
+ nitrate_products.append(Product(species, yield_value))
+
+ X = reaction.get('X')
+ Y = reaction.get('Y')
+ a0 = reaction.get('a0')
+ n = reaction.get('n')
+ return Branched(
+ name,
+ reaction_type,
+ reactants,
+ alkoxy_products,
+ nitrate_products,
+ X,
+ Y,
+ a0,
+ n)
+ elif reaction_type == 'ARRHENIUS':
+ A = reaction.get('A')
+ B = reaction.get('B')
+ D = reaction.get('D')
+ E = reaction.get('E')
+ Ea = reaction.get('Ea')
+ return Arrhenius(
+ name,
+ reaction_type,
+ reactants,
+ products,
+ A,
+ B,
+ D,
+ E,
+ Ea)
+ elif reaction_type == 'WENNBERG_TUNNELING':
+ A = reaction.get('A')
+ B = reaction.get('B')
+ C = reaction.get('C')
+ return Tunneling(name, reaction_type, reactants, products, A, B, C)
+ elif reaction_type == 'TROE' or reaction_type == 'TERNARY_CHEMICAL_ACTIVATION':
+ k0_A = reaction.get('k0_A')
+ k0_B = reaction.get('k0_B')
+ k0_C = reaction.get('k0_C')
+ kinf_A = reaction.get('kinf_A')
+ kinf_B = reaction.get('kinf_B')
+ kinf_C = reaction.get('kinf_C')
+ Fc = reaction.get('Fc')
+ N = reaction.get('N')
+ return Troe_Ternary(
+ name,
+ reaction_type,
+ reactants,
+ products,
+ k0_A,
+ k0_B,
+ k0_C,
+ kinf_A,
+ kinf_B,
+ kinf_C,
+ Fc,
+ N)
+ else:
+ return Reaction(
+ name,
+ reaction_type,
+ reactants,
+ products,
+ scaling_factor)
diff --git a/src/acom_music_box/music_box_reaction_rate.py b/src/acom_music_box/music_box_reaction_rate.py
new file mode 100644
index 00000000..cead1da7
--- /dev/null
+++ b/src/acom_music_box/music_box_reaction_rate.py
@@ -0,0 +1,25 @@
+class ReactionRate:
+ """
+ Represents a reaction rate with attributes such as the associated reaction and rate.
+
+ Attributes:
+ reaction (Reaction): The associated reaction.
+ rate (float): The rate of the reaction in 1/s (inverse seconds).
+ """
+
+ def __init__(self, reaction, rate):
+ """
+ Initializes a new instance of the ReactionRate class.
+
+ Args:
+ reaction (Reaction): The associated reaction.
+ rate (float): The rate of the reaction in 1/s (inverse seconds).
+ """
+ self.reaction = reaction
+ self.rate = rate
+
+ def __str__(self):
+ return f"{self.reaction.name}: {self.rate}"
+
+ def __repr__(self):
+ return f"{self.reaction.name}: {self.rate}"
diff --git a/src/acom_music_box/music_box_species.py b/src/acom_music_box/music_box_species.py
new file mode 100644
index 00000000..18e28614
--- /dev/null
+++ b/src/acom_music_box/music_box_species.py
@@ -0,0 +1,49 @@
+class Species:
+ """
+ Represents a species with various attributes such as name, absolute tolerance, phase, molecular weight
+
+ Attributes:
+ name (str): The name of the species.
+ absolute_tolerance (float): The absolute tolerance of the species.
+ phase (str): The phase of the species.
+ molecular_weight (float): The molecular weight of the species in kg mol^-1.
+ """
+
+ def __init__(
+ self,
+ name=None,
+ absolute_tolerance=None,
+ phase=None,
+ molecular_weight=None,
+ tracer_type=None,
+ diffusion_coefficient=None):
+ """
+ Initializes a new instance of the Species class.
+
+ Args:
+ name (str): The name of the species.
+ absolute_tolerance (float): The absolute tolerance of the species.
+ phase (str): The phase of the species.
+ molecular_weight (float): The molecular weight of the species in kg mol^-1.
+ tracer_type (str): The type of the tracer. Default is None. Other options are THIRD_BODY or CONSTANT
+ diffusion_coefficient (float): The diffusion coefficient of the species in m^2 s^-1. Default is None.
+ """
+ self.name = name
+ self.absolute_tolerance = absolute_tolerance
+ self.phase = phase
+ self.molecular_weight = molecular_weight
+ self.tracer_type = tracer_type
+ self.diffusion_coefficient = diffusion_coefficient
+
+ def __repr__(self):
+ return (
+ f"Species(name={self.name!r}, absolute_tolerance={self.absolute_tolerance!r}, "
+ f"phase={self.phase!r}, molecular_weight={self.molecular_weight!r}, "
+ f"tracer_type={self.tracer_type!r}, diffusion_coefficient={self.diffusion_coefficient!r})")
+
+ def __str__(self):
+ return (f"Species: {self.name}, Phase: {self.phase}, "
+ f"Molecular Weight: {self.molecular_weight} kg/mol, "
+ f"Tolerance: {self.absolute_tolerance}, "
+ f"Tracer Type: {self.tracer_type}, "
+ f"Diffusion Coefficient: {self.diffusion_coefficient} m^2/s")
diff --git a/src/acom_music_box/music_box_species_concentration.py b/src/acom_music_box/music_box_species_concentration.py
new file mode 100644
index 00000000..346bae4e
--- /dev/null
+++ b/src/acom_music_box/music_box_species_concentration.py
@@ -0,0 +1,25 @@
+class SpeciesConcentration:
+ """
+ Represents a species concentration with attributes such as the associated species and concentration.
+
+ Attributes:
+ species (Species): The associated species.
+ concentration (float): The concentration of the species.
+ """
+
+ def __init__(self, species, concentration):
+ """
+ Initializes a new instance of the SpeciesConcentration class.
+
+ Args:
+ species (Species): The associated species.
+ concentration (float): The concentration of the species.
+ """
+ self.species = species
+ self.concentration = concentration
+
+ def __str__(self):
+ return f"{self.species.name}: {self.concentration}"
+
+ def __repr__(self):
+ return f"{self.species.name}: {self.concentration}"
diff --git a/src/acom_music_box/music_box_species_list.py b/src/acom_music_box/music_box_species_list.py
new file mode 100644
index 00000000..67142a4d
--- /dev/null
+++ b/src/acom_music_box/music_box_species_list.py
@@ -0,0 +1,116 @@
+import json
+import os
+from typing import List
+from .music_box_species import Species
+
+
+class SpeciesList:
+ """
+ Represents a list of species with a relative tolerance.
+
+ Attributes:
+ species (List[Species]): A list of Species instances.
+ relativeTolerance (float): The relative tolerance for the species list.
+ """
+
+ def __init__(self, species=None, relative_tolerance=1.0e-4):
+ """
+ Initializes a new instance of the SpeciesList class.
+
+ Args:
+ species (List[Species]): A list of Species instances. Default is an empty list.
+ relative_tolerance (float): The relative tolerance for the species list. Default is 1.0e-4.
+ """
+ self.species = species if species is not None else []
+ self.relative_tolerance = relative_tolerance
+ self.tracer_type = None
+
+ @classmethod
+ def from_UI_JSON(cls, UI_JSON):
+ """
+ Create a new instance of the SpeciesList class from a JSON object.
+
+ Args:
+ UI_JSON (dict): A JSON object from MusicBox Interactive representing the species list.
+
+ Returns:
+ SpeciesList: A new instance of the SpeciesList class.
+ """
+ species_from_json = []
+
+ for species in UI_JSON['mechanism']['species']['camp-data']:
+ name = species['name']
+ absolute_tolerance = species['absolute tolerance'] if 'absolute tolerance' in species else None
+ molecular_weight = species['molecular weight'] if 'molecular weight' in species else None
+
+ # TODO: Add phase and density to species
+
+ species_from_json.append(
+ Species(
+ name,
+ absolute_tolerance,
+ None,
+ molecular_weight,
+ None))
+
+ return cls(species_from_json)
+
+ @classmethod
+ def from_config_JSON(cls, path_to_json, config_JSON):
+ """
+ Create a new instance of the SpeciesList class from a JSON object.
+
+ Args:
+ UI_JSON (dict): A JSON object from a config JSON representing the species list.
+
+ Returns:
+ SpeciesList: A new instance of the SpeciesList class.
+ """
+
+ species_from_json = []
+
+ # gets config file path
+ config_file_path = os.path.join(
+ os.path.dirname(path_to_json),
+ config_JSON['model components'][0]['configuration file'])
+
+ # opnens config path to read species file
+ with open(config_file_path, 'r') as json_file:
+ config = json.load(json_file)
+
+ # assumes species file is first in the list
+ if (len(config['camp-files']) > 0):
+ species_file_path = os.path.dirname(
+ config_file_path) + "/" + config['camp-files'][0]
+ with open(species_file_path, 'r') as species_file:
+ species_data = json.load(species_file)
+ # loads species by names from camp files
+ for species in species_data['camp-data']:
+ if species['type'] == 'CHEM_SPEC':
+ tolerance = species.get('absolute tolerance', None)
+ molecular_weight = species.get(
+ 'molecular weight [kg mol-1]', None)
+ phase = species.get('phase', None)
+ diffusion_coefficient = species.get(
+ 'diffusion coefficient [m2 s-1]', None)
+ tracer_type = species.get('tracer type', None)
+ name = species.get('name')
+ species_from_json.append(
+ Species(
+ name=name,
+ absolute_tolerance=tolerance,
+ molecular_weight=molecular_weight,
+ phase=phase,
+ diffusion_coefficient=diffusion_coefficient,
+ tracer_type=tracer_type))
+
+ return cls(species_from_json)
+
+ def add_species(self, species):
+ """
+ Add a Species instance to the list of species.
+
+ Args:
+ species (Species): The Species instance to be added.
+ """
+ self.species.append(species)
diff --git a/src/acom_music_box/utils.py b/src/acom_music_box/utils.py
new file mode 100644
index 00000000..072179b9
--- /dev/null
+++ b/src/acom_music_box/utils.py
@@ -0,0 +1,107 @@
+def convert_time(data, key):
+ """
+ Convert the time from the input data to seconds.
+
+ Args:
+ data (dict): The input data.
+ key (str): The key for the time in the input data.
+
+ Returns:
+ float: The time in seconds.
+ """
+ time = None
+
+ for unit in ['sec', 'min', 'hour', 'hr', 'day']:
+ if f'{key} [{unit}]' in data:
+ time_value = float(data[f'{key} [{unit}]'])
+ if unit == 'sec':
+ time = time_value
+ elif unit == 'min':
+ time = time_value * 60
+ elif unit == 'hour' or unit == 'hr':
+ time = time_value * 3600
+ elif unit == 'day':
+ time = time_value * 86400
+ break
+ return time
+
+
+def convert_pressure(data, key):
+ """
+ Convert the pressure from the input data to Pascals.
+
+ Args:
+ data (dict): The input data.
+ key (str): The key for the pressure in the input data.
+
+ Returns:
+ float: The pressure in Pascals.
+ """
+ pressure = None
+ for unit in ['Pa', 'atm', 'bar', 'kPa', 'hPa', 'mbar']:
+ if f'{key} [{unit}]' in data:
+ pressure_value = float(data[f'{key} [{unit}]'])
+ if unit == 'Pa':
+ pressure = pressure_value
+ elif unit == 'atm':
+ pressure = pressure_value * 101325
+ elif unit == 'bar':
+ pressure = pressure_value * 100000
+ elif unit == 'kPa':
+ pressure = pressure_value * 1000
+ elif unit == 'hPa' or unit == 'mbar':
+ pressure = pressure_value * 100
+ break
+ return pressure
+
+
+def convert_temperature(data, key):
+ """
+ Convert the temperature from the input data to Kelvin.
+
+ Args:
+ data (dict): The input data.
+ key (str): The key for the temperature in the input data.
+
+ Returns:
+ float: The temperature in Kelvin.
+ """
+ temperature = None
+ for unit in ['K', 'C', 'F']:
+ if f'{key} [{unit}]' in data:
+ temperature_value = float(data[f'{key} [{unit}]'])
+ if unit == 'K':
+ temperature = temperature_value
+ elif unit == 'C':
+ temperature = temperature_value + 273.15
+ elif unit == 'F':
+ temperature = (temperature_value - 32) * 5 / 9 + 273.15
+ break
+ return temperature
+
+
+def convert_concentration(data, key):
+ """
+ Convert the concentration from the input data to molecules per cubic meter.
+
+ Args:
+ data (dict): The input data.
+ key (str): The key for the concentration in the input data.
+
+ Returns:
+ float: The concentration in molecules per cubic meter.
+ """
+ concentration = None
+ for unit in ['mol m-3', 'mol cm-3', 'molec m-3', 'molec cm-3']:
+ if f'{key} [{unit}]' in data:
+ concentration_value = float(data[f'{key} [{unit}]'])
+ if unit == 'mol m-3':
+ concentration = concentration_value
+ elif unit == 'mol cm-3':
+ concentration = concentration_value * 1e3
+ elif unit == 'molec m-3':
+ concentration = concentration_value / 6.02214076e23
+ elif unit == 'molec cm-3':
+ concentration = concentration_value * 1e3 / 6.02214076e23
+ break
+ return concentration
diff --git a/src/component_factory.F90 b/src/component_factory.F90
deleted file mode 100644
index 7bffba77..00000000
--- a/src/component_factory.F90
+++ /dev/null
@@ -1,70 +0,0 @@
-! Copyright (C) 2020 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> Model component factory
-
-!> Builder of model components
-module musica_component_factory
-
- use musica_component, only : component_t
-
- implicit none
- private
-
- public :: component_builder
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Build a model component by name
- !!
- !! \todo add full description and examples for component_builder
- !!
- function component_builder( config, domain, output ) result( new_obj )
-
- use music_box_camp, only : camp_t
- use music_box_micm, only : micm_t
- use musica_assert, only : die_msg
- use musica_config, only : config_t
- use musica_domain, only : domain_t
- use musica_emissions, only : emissions_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_loss, only : loss_t
- use musica_string, only : string_t
-
- !> New model component
- class(component_t), pointer :: new_obj
- !> Model component configuration data
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Output file
- class(input_output_processor_t), intent(inout) :: output
-
- type(string_t) :: component_type
- character(len=*), parameter :: my_name = "model component builder"
-
- new_obj => null( )
- call config%get( 'type', component_type, my_name )
- component_type = component_type%to_lower( )
-
- if( component_type .eq. 'camp' ) then
- new_obj => camp_t( config, domain, output )
- else if( component_type .eq. 'micm' ) then
- new_obj => micm_t( config, domain, output )
- else if( component_type .eq. 'musica-emissions' ) then
- new_obj => emissions_t( config, domain, output )
- else if( component_type .eq. 'musica-loss' ) then
- new_obj => loss_t( config, domain, output )
- else
- call die_msg( 935006810, "Unsupported model component type: '"// &
- component_type%to_char( )//"'" )
- end if
-
- end function component_builder
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module musica_component_factory
diff --git a/src/components/camp.F90 b/src/components/camp.F90
deleted file mode 100644
index 26e2337c..00000000
--- a/src/components/camp.F90
+++ /dev/null
@@ -1,1015 +0,0 @@
-! Copyright (C) 2020 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> The music_box_camp module
-
-!> The camp_t type and related functions
-module music_box_camp
-
- use musica_component, only : component_t
- use musica_config, only : config_t
- use musica_constants, only : musica_dk, musica_ik
- use musica_domain_state_accessor, only : domain_state_accessor_t, &
- domain_state_accessor_ptr
- use musica_domain_state_mutator, only : domain_state_mutator_t, &
- domain_state_mutator_ptr
- use camp_camp_core, only : camp_core_t
- use camp_camp_state, only : camp_state_t
- use camp_rxn_data, only : rxn_update_data_t
-
- implicit none
- private
-
- public :: camp_t
-
- !> MUSICA accessor / CAMP updater pair for reaction parameters
- type :: reaction_updater_t
- !> MUSICA accessor for variable
- class(domain_state_accessor_t), pointer :: accessor_ => null( )
- !> CAMP updater
- class(rxn_update_data_t), pointer :: updater_ => null( )
- contains
- !> Finalizes a reaction_updater_t object
- final :: reaction_updater_finalize
- end type reaction_updater_t
-
- !> Overridden species mixing ratios
- !!
- !! These species mixing ratios will be used to set the initial CAMP state,
- !! overriding the MUSICA state values. The final CAMP state will still be
- !! used to update the MUSICA state after solving chemistry.
- !!
- type :: override_t
- !> Index for the species in the CAMP state array
- integer(kind=musica_ik) :: camp_id_ = -99999
- !> Species mixing ratio [mol mol-1]
- real(kind=musica_dk) :: mixing_ratio__mol_mol_ = 0.0
- end type override_t
-
- !> Interface to Chemistry Across Multiple Phases (CAMP)
- !!
- !! CAMP can be used to solve mixed-phase chemical systems, including gas-
- !! and condensed-phase chemistry, condensation, and evaporation.
- !!
- type, extends(component_t) :: camp_t
- private
- !> CAMP configuration
- type(config_t) :: config_
- !> CAMP core
- type(camp_core_t), pointer :: core_ => null( )
- !> CAMP state
- type(camp_state_t), pointer :: state_ => null( )
- !> Mutators for chemical species concentrations [mol m-3]
- class(domain_state_mutator_ptr), pointer :: &
- set_species_state__mol_m3_(:) => null( )
- !> Accessors for chemical species concentrations [mol m-3]
- class(domain_state_accessor_ptr), pointer :: &
- get_species_state__mol_m3_(:) => null( )
- !> Overridden species
- type(override_t), allocatable :: overrides_(:)
- !> Photolysis reaction updaters
- type(reaction_updater_t), allocatable :: photolysis_(:)
- !> Emissions reaction updaters
- type(reaction_updater_t), allocatable :: emissions_(:)
- !> Deposition reaction updaters
- type(reaction_updater_t), allocatable :: deposition_(:)
- !> Temperature [K] accessor
- class(domain_state_accessor_t), pointer :: temperature__K_ => null( )
- !> Pressure [Pa] accessor
- class(domain_state_accessor_t), pointer :: pressure__Pa_ => null( )
- !> Number density of air [mol m-3]
- class(domain_state_accessor_t), pointer :: &
- number_density_air__mol_m3_ => null( )
- !> Flag indicating whether to output photolysis rate constants
- logical :: output_photolysis_rate_constants_ = .false.
- contains
- !> Returns the name of the component
- procedure :: name => component_name
- !> Returns a description of the component purpose
- procedure :: description
- !> Advance the model state for a given timestep
- procedure :: advance_state
- !> Save the component configuration for future simultaions
- procedure :: preprocess_input
- !> Connect MUSICA chemical species concentrations to the CAMP mechanism
- procedure, private :: connect_species_state
- !> Connect MUSICA environmental parameters to the CAMP mechanism
- procedure, private :: connect_environment
- !> Connect external photolysis rate constants to the CAMP mechanism
- procedure, private :: connect_photolysis
- !> Connect external emissions rates to the CAMP mechanism
- procedure, private :: connect_emissions
- !> Connect external deposition rate constants to the CAMP mechanism
- procedure, private :: connect_deposition
- !> Update CAMP with MUSICA species concentrations
- procedure, private :: update_camp_species_state
- !> Update CAMP with MUSICA environmental parameters
- procedure, private :: update_camp_environment
- !> Update CAMP with externally provided photolysis rate constants
- procedure, private :: update_camp_photolysis
- !> Update CAMP with externally provided emission rates
- procedure, private :: update_camp_emissions
- !> Update CAMP with externally provided deposition rate constants
- procedure, private :: update_camp_deposition
- !> Update MUSICA with CAMP species concentrations
- procedure, private :: update_musica_species_state
- !> Finalizes a camp_t object
- final :: finalize
- end type camp_t
-
- !> Constructor of camp_t objects
- interface camp_t
- module procedure :: constructor
- end interface
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> CAMP interface constructor
- function constructor( config, domain, output ) result( new_obj )
-
- use musica_domain, only : domain_t
- use musica_assert, only : assert_msg, die_msg
- use musica_input_output_processor, only : input_output_processor_t
- use musica_string, only : string_t
- use musica_iterator, only : iterator_t
- use camp_aero_rep_data, only : aero_rep_data_t
- use camp_aero_rep_modal_binned_mass, only : aero_rep_modal_binned_mass_t, &
- aero_rep_update_data_modal_binned_mass_GMD_t, &
- aero_rep_update_data_modal_binned_mass_GSD_t
-
- !> New CAMP interface
- type(camp_t), pointer :: new_obj
- !> CAMP configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "CAMP interface constructor"
- type(string_t) :: config_file_name, object_type, filename, rep_name
- type(config_t) :: mechanism_config, child_config, obj_config, mode_config, single_phase_config
- class(iterator_t), pointer :: iter
- logical :: found, file_exists
- real(musica_dk) :: gmd, gsd
- class(aero_rep_data_t), pointer :: aero_rep
- type(aero_rep_update_data_modal_binned_mass_GMD_t) :: update_data_GMD
- type(aero_rep_update_data_modal_binned_mass_GSD_t) :: update_data_GSD
- integer :: i_sect_single
-
- allocate( new_obj )
-
- ! save the configuration (used for preprocessing input data only)
- new_obj%config_ = config
-
- ! get the path to the CAMP configuration file
- call config%get( "configuration file", config_file_name, my_name )
-
- ! construct the CAMP core
- new_obj%core_ => camp_core_t( config_file_name%to_char( ) )
- call new_obj%core_%initialize( )
-
- ! connect CAMP rates to external model components
- call new_obj%connect_species_state( config, domain, output )
- call new_obj%connect_environment( config, domain, output )
- call new_obj%connect_photolysis( config, domain, output )
- call new_obj%connect_emissions( config, domain, output )
- call new_obj%connect_deposition( config, domain, output )
-
- ! check if the configuration file has a mean diameter and standard deviation. Create an updater if so
- filename = "camp_data/mechanism.json"
- inquire( file=filename%to_char(), exist=file_exists )
- if(file_exists) then
- call mechanism_config%from_file( filename%to_char() )
- call mechanism_config%get( "camp-data", child_config, my_name )
- iter => child_config%get_iterator()
- do while( iter%next() )
- call child_config%get( iter, obj_config, my_name )
- call obj_config%get( "type", object_type, my_name, found = found)
-
- if(found .and. (object_type == "AERO_REP_MODAL_BINNED_MASS")) then
- call obj_config%get( "modes/bins", mode_config, my_name )
- call mode_config%get( "single phase mode", single_phase_config, my_name, found = found )
- if(found) then
- call obj_config%get( "name", rep_name, my_name)
- call assert_msg(940125461, new_obj%core_%get_aero_rep(rep_name%to_char(), aero_rep), rep_name)
- call assert_msg(636914093, associated(aero_rep), rep_name)
- call new_obj%core_%initialize_update_object(aero_rep, update_data_GMD)
- call new_obj%core_%initialize_update_object(aero_rep, update_data_GSD)
-
- ! Update the GMD and GSD for the two modes
- select type (aero_rep)
- type is (aero_rep_modal_binned_mass_t)
- call assert_msg(937636446, &
- aero_rep%get_section_id("single phase mode", &
- i_sect_single), &
- "Could not get section id for the single phase mode")
- class default
- call die_msg(570113680, rep_name)
- end select
-
-
- call single_phase_config%get( "geometric mean diameter", gmd, my_name )
- call single_phase_config%get( "geometric standard deviation", gsd, my_name )
-
- call update_data_GMD%set_GMD(i_sect_single, gmd)
- call update_data_GSD%set_GSD(i_sect_single, gsd)
-
- call new_obj%core_%update_data(update_data_GMD)
- call new_obj%core_%update_data(update_data_GSD)
- end if
- exit
- end if
- end do
- end if
-
- ! at this point the core and update objects could be packed onto a
- ! character buffer and used to recreate these objects for use on multiple
- ! threads or processors
-
- call new_obj%core_%solver_initialize( )
- new_obj%state_ => new_obj%core_%new_state( )
-
- end function constructor
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component name
- type(string_t) function component_name( this )
-
- use musica_string, only : string_t
-
- !> CAMP interface
- class(camp_t), intent(in) :: this
-
- component_name = "CAMP: Chemistry Across Multiple Phases"
-
- end function component_name
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component description
- type(string_t) function description( this )
-
- use musica_string, only : string_t
-
- !> CAMP interface
- class(camp_t), intent(in) :: this
-
- description = "Combined solving of gas- and condensed-phase chemistry"
-
- end function description
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Advance the model state for multi-phase chemistry
- subroutine advance_state( this, domain_state, domain_element, &
- current_time__s, time_step__s )
-
- use musica_domain_iterator, only : domain_iterator_t
- use musica_domain_state, only : domain_state_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
- !> Current simulation time [s]
- real(kind=musica_dk), intent(in) :: current_time__s
- !> Time step to advance state by [s]
- real(kind=musica_dk), intent(in) :: time_step__s
-
- ! update CAMP with externally provided parameters
- call this%update_camp_species_state( domain_state, domain_element )
- call this%update_camp_environment( domain_state, domain_element )
- call this%update_camp_photolysis( domain_state, domain_element )
- call this%update_camp_emissions( domain_state, domain_element )
- call this%update_camp_deposition( domain_state, domain_element )
-
- ! solve multi-phase chemistry
- call this%core_%solve( this%state_, time_step__s )
-
- ! update MUSICA with CAMP results
- call this%update_musica_species_state( domain_state, domain_element )
-
- end subroutine advance_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Save the CAMP configuration for future simulations
- subroutine preprocess_input( this, config, output_path )
-
- use musica_assert, only : die_msg
- use musica_string, only : string_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Model component configuration
- type(config_t), intent(out) :: config
- !> Folder to save input data to
- character(len=*), intent(in) :: output_path
-
- character(len=*), parameter :: my_name = "CAMP preprocessor"
- type(config_t) :: camp_orig_config, temp_config
- type(string_t) :: config_file_name
- type(string_t), allocatable :: camp_files(:), split_file(:)
- logical :: found
- integer(kind=musica_ik) :: i_file
-
- ! set MUSICA configuration for CAMP
- call config%empty( )
- call config%add( "type", "CAMP", my_name )
- call config%add( "configuration file", "camp_config.json", my_name )
- call this%config_%get( "override species", temp_config, my_name, &
- found = found )
- if( found ) then
- call config%add( "override species", temp_config, my_name )
- end if
- call this%config_%get( "suppress output", temp_config, my_name, &
- found = found )
- if( found ) then
- call config%add( "suppress output", temp_config, my_name )
- end if
-
- ! get the path to the original CAMP configuration file
- call this%config_%get( "configuration file", config_file_name, my_name )
- call camp_orig_config%from_file( config_file_name%to_char( ) )
-
- ! copy each CAMP configuration file to the output path
- call camp_orig_config%get( "camp-files", camp_files, my_name )
- do i_file = 1, size( camp_files )
- call temp_config%from_file( camp_files( i_file )%to_char( ) )
- split_file = camp_files( i_file )%split( "/" )
- camp_files( i_file ) = "camp_data_"//split_file( size( split_file ) )
- call temp_config%to_file( output_path//camp_files( i_file )%to_char( ) )
- end do
-
- ! save the main CAMP configuration file with updated file names
- call temp_config%empty( )
- call temp_config%add( "camp-files", camp_files, my_name )
- call temp_config%to_file( output_path//"camp_config.json" )
-
- end subroutine preprocess_input
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Connect MUSICA chemical species concentrations to the CAMP mechanism
- subroutine connect_species_state( this, config, domain, output )
-
- use musica_assert, only : assert, assert_msg
- use musica_constants, only : musica_lk
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_iterator, only : iterator_t
- use musica_property, only : property_t
- use musica_property_set, only : property_set_t
- use musica_string, only : string_t
- use camp_util, only : camp_string_t => string_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> CAMP configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "CAMP chemical species connector"
- integer(kind=musica_ik) :: i_spec
- logical(kind=musica_lk) :: found, found_spec
- type(string_t) :: spec_name
- type(config_t) :: spec_set, spec_data
- class(iterator_t), pointer :: iter
- type(domain_target_cells_t) :: all_cells
- type(property_t), pointer :: prop
- type(property_set_t) :: prop_set
- type(camp_string_t), allocatable :: species_names(:)
-
- species_names = this%core_%unique_names( )
- prop_set = property_set_t( )
- do i_spec = 1, size( species_names )
- prop => property_t( my_name, &
- name = species_names( i_spec )%string, &
- units = "mol m-3", &
- applies_to = all_cells, &
- data_type = kDouble, &
- default_value = 0.0_musica_dk )
- call prop_set%add( prop )
- deallocate( prop )
- end do
- call domain%register( "chemical_species", prop_set )
- this%set_species_state__mol_m3_ => &
- domain%mutator_set( "chemical_species", & !- property set name
- "mol m-3", & !- units
- kDouble, & !- data type
- all_cells, & !- variable domain
- my_name )
- this%get_species_state__mol_m3_ => &
- domain%accessor_set( "chemical_species", & !- property set name
- "mol m-3", & !- units
- kDouble, & !- data type
- all_cells, & !- variable domain
- my_name )
- call assert( 207263567, size( this%set_species_state__mol_m3_ ) &
- .eq. size( species_names ) )
- call assert( 533689988, size( this%get_species_state__mol_m3_ ) &
- .eq. size( species_names ) )
-
- ! regsiter the species concentration for output
- call config%get( "suppress output", spec_set, my_name, found = found )
- do i_spec = 1, size( species_names )
- if( found ) then
- call spec_set%get( species_names( i_spec )%string, spec_data, my_name,&
- found = found_spec )
- if( found_spec ) cycle
- end if
- call output%register_output_variable( &
- domain, &
- "chemical_species%"//species_names( i_spec )%string, &
- "mol m-3", & !- units
- "CONC."//species_names( i_spec )%string ) !- output name
- end do
-
- ! look for specified overriding species mixing ratios
- call config%get( "override species", spec_set, my_name, found = found )
- if( found ) then
- allocate( this%overrides_( spec_set%number_of_children( ) ) )
- iter => spec_set%get_iterator( )
- i_spec = 0
- do while( iter%next( ) )
- i_spec = i_spec + 1
- associate( override => this%overrides_( i_spec ) )
- spec_name = spec_set%key( iter )
- call spec_set%get( iter, spec_data, my_name )
- call spec_data%get( "mixing ratio mol mol-1", &
- override%mixing_ratio__mol_mol_, my_name )
- call assert_msg( 452759550, &
- this%core_%spec_state_id( spec_name%to_char( ), &
- override%camp_id_ ), &
- "Cannot find species '"//spec_name%to_char( )// &
- "' in CAMP mechanism" )
- end associate
- end do
- call assert( 617677744, i_spec .eq. size( this%overrides_ ) )
- deallocate( iter )
- else
- allocate( this%overrides_( 0 ) )
- end if
-
- end subroutine connect_species_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Connect MUSICA environmental parameters to the CAMP mechanism
- subroutine connect_environment( this, config, domain, output )
-
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_property, only : property_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> CAMP configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "CAMP environment connector"
- type(domain_target_cells_t) :: all_cells
- type(property_t), pointer :: prop
-
- prop => property_t( my_name, name = "temperature", units = "K", &
- applies_to = all_cells, data_type = kDouble )
- this%temperature__K_ => domain%accessor( prop )
- deallocate( prop )
- prop => property_t( my_name, name = "pressure", units = "Pa", &
- applies_to = all_cells, data_type = kDouble )
- this%pressure__Pa_ => domain%accessor( prop )
- deallocate( prop )
- prop => property_t( my_name, name = "number density air", &
- units = "mol m-3", applies_to = all_cells, &
- data_type = kDouble )
- this%number_density_air__mol_m3_ => domain%accessor( prop )
- deallocate( prop )
-
- end subroutine connect_environment
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Connect external photolysis rate constants to the CAMP mechanism
- subroutine connect_photolysis( this, config, domain, output )
-
- use musica_assert, only : assert
- use musica_constants, only : musica_lk
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_property, only : property_t
- use musica_string, only : string_t
- use camp_rxn_data, only : rxn_data_t
- use camp_rxn_photolysis, only : rxn_photolysis_t, &
- rxn_update_data_photolysis_t
- use camp_util, only : camp_string_t => string_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> CAMP configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "CAMP photolysis connector"
- integer(kind=musica_ik) :: i_rxn, i_mech, n_rxn, i_updater
- logical(kind=musica_lk) :: found
- class(rxn_data_t), pointer :: rxn
- type(property_t), pointer :: prop
- type(domain_target_cells_t) :: all_cells
- character(len=:), allocatable :: key, temp_str
-
- ! check if photolysis rate constants should be output
- call config%get( "output photolysis rate constants", &
- this%output_photolysis_rate_constants_, &
- my_name, found = found )
-
- key = "MUSICA name"
-
- call assert( 108675461, .not. allocated( this%photolysis_ ) )
- call assert( 171795900, associated( this%core_%mechanism ) )
- n_rxn = 0
- do i_mech = 1, size( this%core_%mechanism )
- associate( mech => this%core_%mechanism( i_mech )%val )
- do i_rxn = 1, mech%size( )
- rxn => mech%get_rxn( i_rxn )
- select type( rxn )
- class is( rxn_photolysis_t )
- if( rxn%property_set%get_string( key, temp_str ) ) then
- n_rxn = n_rxn + 1
- end if
- end select
- end do
- end associate
- end do
- allocate( this%photolysis_( n_rxn ) )
- i_updater = 0
- do i_mech = 1, size( this%core_%mechanism )
- associate( mech => this%core_%mechanism( i_mech )%val )
- do i_rxn = 1, mech%size( )
- rxn => mech%get_rxn( i_rxn )
- select type( rxn )
- class is( rxn_photolysis_t )
- if( rxn%property_set%get_string( key, temp_str ) ) then
- prop => property_t( my_name, &
- name = "photolysis_rate_constants%"//temp_str,&
- units = "s-1", &
- applies_to = all_cells, &
- data_type = kDouble, &
- default_value = 0.0_musica_dk )
- call domain%register( prop )
- i_updater = i_updater + 1
- associate( pair => this%photolysis_( i_updater ) )
- pair%accessor_ => domain%accessor( prop )
- allocate( rxn_update_data_photolysis_t :: pair%updater_ )
- call this%core_%initialize_update_object( rxn, pair%updater_ )
- if( this%output_photolysis_rate_constants_ ) then
- call output%register_output_variable( domain, &
- "photolysis_rate_constants%"//temp_str, &
- "s-1", &
- "PHOTO."//temp_str )
- end if
- end associate
- deallocate( prop )
- end if
- end select
- end do
- end associate
- end do
- call assert( 253930157, i_updater .eq. n_rxn )
-
- end subroutine connect_photolysis
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Connect external emissions rates to the CAMP mechanism
- subroutine connect_emissions( this, config, domain, output )
-
- use musica_assert, only : assert
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_property, only : property_t
- use musica_string, only : string_t
- use camp_rxn_data, only : rxn_data_t
- use camp_rxn_emission, only : rxn_emission_t, &
- rxn_update_data_emission_t
- use camp_util, only : camp_string_t => string_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> CAMP configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "CAMP emissions connector"
- integer(kind=musica_ik) :: i_rxn, i_mech, n_rxn, i_updater
- class(rxn_data_t), pointer :: rxn
- type(property_t), pointer :: prop
- type(domain_target_cells_t) :: all_cells
- character(len=:), allocatable :: key, temp_str
-
- key = "MUSICA name"
-
- call assert( 135018976, .not. allocated( this%emissions_ ) )
- call assert( 582386822, associated( this%core_%mechanism ) )
- n_rxn = 0
- do i_mech = 1, size( this%core_%mechanism )
- associate( mech => this%core_%mechanism( i_mech )%val )
- do i_rxn = 1, mech%size( )
- rxn => mech%get_rxn( i_rxn )
- select type( rxn )
- class is( rxn_emission_t )
- if( rxn%property_set%get_string( key, temp_str ) ) then
- n_rxn = n_rxn + 1
- end if
- end select
- end do
- end associate
- end do
- allocate( this%emissions_( n_rxn ) )
- i_updater = 0
- do i_mech = 1, size( this%core_%mechanism )
- associate( mech => this%core_%mechanism( i_mech )%val )
- do i_rxn = 1, mech%size( )
- rxn => mech%get_rxn( i_rxn )
- select type( rxn )
- class is( rxn_emission_t )
- if( rxn%property_set%get_string( key, temp_str ) ) then
- prop => property_t( my_name, &
- name = "emission_rates%"//temp_str, &
- units = "mol m-3 s-1", &
- applies_to = all_cells, &
- data_type = kDouble, &
- default_value = 0.0_musica_dk )
- call domain%register( prop )
- i_updater = i_updater + 1
- associate( pair => this%emissions_( i_updater ) )
- pair%accessor_ => domain%accessor( prop )
- allocate( rxn_update_data_emission_t :: pair%updater_ )
- call this%core_%initialize_update_object( rxn, pair%updater_ )
- end associate
- deallocate( prop )
- end if
- end select
- end do
- end associate
- end do
- call assert( 192732825, i_updater .eq. n_rxn )
-
- end subroutine connect_emissions
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Connect external deposition rate constants to the CAMP mechanism
- subroutine connect_deposition( this, config, domain, output )
-
- use musica_assert, only : assert
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_property, only : property_t
- use musica_string, only : string_t
- use camp_rxn_data, only : rxn_data_t
- use camp_rxn_first_order_loss, only : rxn_first_order_loss_t, &
- rxn_update_data_first_order_loss_t
- use camp_util, only : camp_string_t => string_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> CAMP configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "CAMP deposition connector"
- integer(kind=musica_ik) :: i_rxn, i_mech, n_rxn, i_updater
- type(property_t), pointer :: prop
- type(domain_target_cells_t) :: all_cells
- class(rxn_data_t), pointer :: rxn
- character(len=:), allocatable :: key, temp_str
-
- key = "MUSICA name"
-
- call assert( 674552529, .not. allocated( this%deposition_ ) )
- call assert( 221920376, associated( this%core_%mechanism ) )
- n_rxn = 0
- do i_mech = 1, size( this%core_%mechanism )
- associate( mech => this%core_%mechanism( i_mech )%val )
- do i_rxn = 1, mech%size( )
- rxn => mech%get_rxn( i_rxn )
- select type( rxn )
- class is( rxn_first_order_loss_t )
- if( rxn%property_set%get_string( key, temp_str ) ) then
- n_rxn = n_rxn + 1
- end if
- end select
- end do
- end associate
- end do
- allocate( this%deposition_( n_rxn ) )
- i_updater = 0
- do i_mech = 1, size( this%core_%mechanism )
- associate( mech => this%core_%mechanism( i_mech )%val )
- do i_rxn = 1, mech%size( )
- rxn => mech%get_rxn( i_rxn )
- select type( rxn )
- class is( rxn_first_order_loss_t )
- if( rxn%property_set%get_string( key, temp_str ) ) then
- prop => property_t( my_name, &
- name = "loss_rate_constants%"//temp_str, &
- units = "s-1", &
- applies_to = all_cells, &
- data_type = kDouble, &
- default_value = 0.0_musica_dk )
- call domain%register( prop )
- i_updater = i_updater + 1
- associate( pair => this%deposition_( i_updater ) )
- pair%accessor_ => domain%accessor( prop )
- allocate( rxn_update_data_first_order_loss_t :: pair%updater_ )
- call this%core_%initialize_update_object( rxn, pair%updater_ )
- end associate
- deallocate( prop )
- end if
- end select
- end do
- end associate
- end do
- call assert( 689316150, i_updater .eq. n_rxn )
-
- end subroutine connect_deposition
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update CAMP with MUSICA species concentrations
- subroutine update_camp_species_state( this, domain_state, domain_element )
-
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
-
- integer(kind=musica_ik) :: i_spec
- real(kind=musica_dk) :: number_density, new_value
-
- call domain_state%get( domain_element, this%number_density_air__mol_m3_, &
- number_density )
- do i_spec = 1, size( this%get_species_state__mol_m3_ )
- associate( accessor => this%get_species_state__mol_m3_( i_spec )%val_ )
- call domain_state%get( domain_element, accessor, new_value )
- this%state_%state_var( i_spec ) = 1.0d6 * new_value / number_density
- end associate
- end do
- do i_spec = 1, size( this%overrides_ )
- associate( override => this%overrides_( i_spec ) )
- this%state_%state_var( override%camp_id_ ) = &
- 1.0d6 * override%mixing_ratio__mol_mol_
- end associate
- end do
-
- end subroutine update_camp_species_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update CAMP with MUSICA environmental parameters
- subroutine update_camp_environment( this, domain_state, domain_element )
-
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
-
- real(kind=musica_dk) :: new_value
-
- call domain_state%get( domain_element, this%temperature__K_, new_value )
- call this%state_%env_states(1)%set_temperature_K( new_value )
- call domain_state%get( domain_element, this%pressure__Pa_, new_value )
- call this%state_%env_states(1)%set_pressure_Pa( new_value )
-
- end subroutine update_camp_environment
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update CAMP with externally provided photolysis rate constants
- subroutine update_camp_photolysis( this, domain_state, domain_element )
-
- use musica_assert, only : die
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
- use camp_rxn_photolysis, only : rxn_update_data_photolysis_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
-
- integer(kind=musica_ik) :: i_pair
- real(kind=musica_dk) :: update_value
-
- do i_pair = 1, size( this%photolysis_ )
- associate( pair => this%photolysis_( i_pair ) )
- select type( updater => pair%updater_ )
- class is( rxn_update_data_photolysis_t )
- call domain_state%get( domain_element, pair%accessor_, update_value )
- call updater%set_rate( update_value )
- call this%core_%update_data( updater )
- class default
- call die( 232110673 )
- end select
- end associate
- end do
-
- end subroutine update_camp_photolysis
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update CAMP with externally provided emissions rate constants
- subroutine update_camp_emissions( this, domain_state, domain_element )
-
- use musica_assert, only : die
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
- use camp_rxn_emission, only : rxn_update_data_emission_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
-
- integer(kind=musica_ik) :: i_pair
- real(kind=musica_dk) :: update_value, number_density
-
- call domain_state%get( domain_element, this%number_density_air__mol_m3_, &
- number_density )
- do i_pair = 1, size( this%emissions_ )
- associate( pair => this%emissions_( i_pair ) )
- select type( updater => pair%updater_ )
- class is( rxn_update_data_emission_t )
- call domain_state%get( domain_element, pair%accessor_, update_value )
- call updater%set_rate( update_value / number_density * 1.0e6 )
- call this%core_%update_data( updater )
- class default
- call die( 190238180 )
- end select
- end associate
- end do
-
- end subroutine update_camp_emissions
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update CAMP with externally provided deposition rate constants
- subroutine update_camp_deposition( this, domain_state, domain_element )
-
- use musica_assert, only : die
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
- use camp_rxn_first_order_loss, only : rxn_update_data_first_order_loss_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
-
- integer(kind=musica_ik) :: i_pair
- real(kind=musica_dk) :: update_value
-
- do i_pair = 1, size( this%deposition_ )
- associate( pair => this%deposition_( i_pair ) )
- select type( updater => pair%updater_ )
- class is( rxn_update_data_first_order_loss_t )
- call domain_state%get( domain_element, pair%accessor_, update_value )
- call updater%set_rate( update_value )
- call this%core_%update_data( updater )
- class default
- call die( 916722502 )
- end select
- end associate
- end do
-
- end subroutine update_camp_deposition
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update MUSICA with CAMP species concentrations
- subroutine update_musica_species_state( this, domain_state, domain_element )
-
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
-
- !> CAMP interface
- class(camp_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
-
- integer(kind=musica_ik) :: i_spec
- real(kind=musica_dk) :: number_density, new_value
-
- call domain_state%get( domain_element, this%number_density_air__mol_m3_, &
- number_density )
- do i_spec = 1, size( this%set_species_state__mol_m3_ )
- associate( mutator => this%set_species_state__mol_m3_( i_spec )%val_ )
- new_value = this%state_%state_var( i_spec ) * 1.0d-6 * number_density
- call domain_state%update( domain_element, mutator, new_value )
- end associate
- end do
-
- end subroutine update_musica_species_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Finalizes a reaction_updater_t object
- elemental subroutine reaction_updater_finalize( this )
-
- !> Reaction updater pair
- type(reaction_updater_t), intent(inout) :: this
-
- if( associated( this%accessor_ ) ) deallocate( this%accessor_ )
- if( associated( this%updater_ ) ) deallocate( this%updater_ )
-
- end subroutine reaction_updater_finalize
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Finalizes a camp_t object
- elemental subroutine finalize( this )
-
- !> CAMP interface
- type(camp_t), intent(inout) :: this
-
- integer(kind=musica_ik) :: i_elem
-
- if( associated( this%core_ ) ) deallocate( this%core_ )
- if( associated( this%state_ ) ) deallocate( this%state_ )
- if( associated( this%get_species_state__mol_m3_ ) ) then
- do i_elem = 1, size( this%get_species_state__mol_m3_ )
- if( associated( this%get_species_state__mol_m3_( i_elem )%val_ ) ) then
- deallocate( this%get_species_state__mol_m3_( i_elem )%val_ )
- end if
- end do
- deallocate( this%get_species_state__mol_m3_ )
- end if
- if( associated( this%set_species_state__mol_m3_ ) ) then
- do i_elem = 1, size( this%set_species_state__mol_m3_ )
- if( associated( this%set_species_state__mol_m3_( i_elem )%val_ ) ) then
- deallocate( this%set_species_state__mol_m3_( i_elem )%val_ )
- end if
- end do
- deallocate( this%set_species_state__mol_m3_ )
- end if
- if( associated( this%temperature__K_ ) ) deallocate( this%temperature__K_ )
- if( associated( this%pressure__Pa_ ) ) deallocate( this%pressure__Pa_ )
- if( associated( this%number_density_air__mol_m3_ ) ) &
- deallocate( this%number_density_air__mol_m3_ )
-
- end subroutine finalize
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module music_box_camp
diff --git a/src/components/emissions.F90 b/src/components/emissions.F90
deleted file mode 100644
index 6423f987..00000000
--- a/src/components/emissions.F90
+++ /dev/null
@@ -1,246 +0,0 @@
-! Copyright (C) 2020 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> The musica_emissions module
-
-!> The emissions_t type and related functions
-module musica_emissions
-
- use musica_constants, only : musica_dk, musica_ik
- use musica_component, only : component_t
- use musica_domain_state_accessor, only : domain_state_accessor_t
- use musica_domain_state_mutator, only : domain_state_mutator_t
-
- implicit none
- private
-
- public :: emissions_t
-
- !> Accessors/mutators for emission rate/species pairs
- type :: emission_pairs_t
- !> Emission rate accessor
- class(domain_state_accessor_t), pointer :: get_rate_ => null( )
- !> Get current chemical species concentration
- class(domain_state_accessor_t), pointer :: get_species_ => null( )
- !> Set chemical species concentration
- class(domain_state_mutator_t), pointer :: set_species_ => null( )
- end type emission_pairs_t
-
- !> Emissions handler for MUSICA
- !!
- !! These objects match emission rates registered by other model components
- !! to chemical species during construction. During the simulation the
- !! type-bound \c emit() function can be called to update a domain state
- !! to include emissions for a provided time step.
- !!
- !! \todo add emissions_t example
- !!
- type, extends(component_t) :: emissions_t
- private
- !> Emission rate/species pairs
- type(emission_pairs_t), allocatable :: pairs_(:)
- contains
- !> Returns the name of the component
- procedure :: name => component_name
- !> Returns a description of the component purpose
- procedure :: description
- !> Update domain state for emissions occurring over a given time step
- procedure :: advance_state
- !> Preprocess emissions configuration data
- procedure :: preprocess_input
- !> Cleans up memory
- final :: finalize
- end type emissions_t
-
- !> Constructor for the emissions_t type
- interface emissions_t
- module procedure :: constructor
- end interface emissions_t
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Create an emissions_t object
- !!
- !! The constructor finds registered emission rates and matches them to
- !! chemical species concentrations, setting up accessors and mutators to use
- !! at run-time to update the domain state to include emissions.
- !!
- function constructor( config, domain, output ) result( new_obj )
-
- use musica_config, only : config_t
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_domain_state_accessor, only : domain_state_accessor_ptr
- use musica_input_output_processor, only : input_output_processor_t
- use musica_property, only : property_t
- use musica_string, only : string_t
-
- !> New emissions_t object
- type(emissions_t), pointer :: new_obj
- !> Emissions configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Output file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = 'emissions_t constructor'
- class(domain_state_accessor_ptr), pointer :: species(:)
- type(string_t) :: species_name
- class(property_t), pointer :: emit_prop, chem_prop
- integer(kind=musica_ik) :: i_rate
- type(domain_target_cells_t) :: all_cells
-
- allocate( new_obj )
-
- species => domain%accessor_set( "chemical_species", & !- state variable set name
- "mol m-3", & !- MUSICA units
- kDouble, & !- data type
- all_cells, & !- accessor target domain
- my_name )
-
- allocate( new_obj%pairs_( size( species ) ) )
-
- do i_rate = 1, size( species )
- new_obj%pairs_( i_rate )%get_species_ => species( i_rate )%val_
- species( i_rate )%val_ => null( )
- chem_prop => new_obj%pairs_( i_rate )%get_species_%property( )
- species_name = chem_prop%base_name( )
- emit_prop => property_t( chem_prop, &
- my_name, &
- name = "emission_rates%"// & !- state variable name
- species_name%to_char( ), &
- units = "mol m-3 s-1", & !- MUSICA units
- data_type = kDouble, & !- data type
- applies_to = all_cells, & !- target domain
- default_value = 0.0_musica_dk )
- call domain%register( emit_prop )
- new_obj%pairs_( i_rate )%get_rate_ => domain%accessor( emit_prop )
- new_obj%pairs_( i_rate )%set_species_ => domain%mutator( chem_prop )
- deallocate( emit_prop )
- deallocate( chem_prop )
- end do
-
- deallocate( species )
-
- end function constructor
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component name
- type(string_t) function component_name( this )
-
- use musica_string, only : string_t
-
- !> CAMP interface
- class(emissions_t), intent(in) :: this
-
- component_name = "Musica Emissions"
-
- end function component_name
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component description
- type(string_t) function description( this )
-
- use musica_string, only : string_t
-
- !> CAMP interface
- class(emissions_t), intent(in) :: this
-
- description = "Time-split emissions handler"
-
- end function description
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update a domain state for emissions over a given time step
- subroutine advance_state( this, domain_state, domain_element, &
- current_time__s, time_step__s )
-
- use musica_assert, only : assert
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
- use musica_property, only : property_t
-
- !> Emissions handler
- class(emissions_t), intent(inout) :: this
- !> Model domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Grid cell to emit into
- class(domain_iterator_t), intent(in) :: domain_element
- !> Current simulation time [s]
- real(kind=musica_dk), intent(in) :: current_time__s
- !> Time step to calculate emissions for [s]
- real(kind=musica_dk), intent(in) :: time_step__s
-
- integer(kind=musica_ik) :: i_rate
- real(kind=musica_dk) :: conc, rate
- class(property_t), pointer :: prop
-
- call assert( 189684562, allocated( this%pairs_ ) )
- do i_rate = 1, size( this%pairs_ )
- call domain_state%get( domain_element, &
- this%pairs_( i_rate )%get_rate_, rate )
- call domain_state%get( domain_element, &
- this%pairs_( i_rate )%get_species_, conc )
- conc = conc + rate * time_step__s
- call domain_state%update( domain_element, &
- this%pairs_( i_rate )%set_species_, conc )
- end do
-
- end subroutine advance_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Preprocess emissions configuration data
- subroutine preprocess_input( this, config, output_path )
-
- use musica_config, only : config_t
-
- !> Emissions handler
- class(emissions_t), intent(inout) :: this
- !> Emissions configuration
- type(config_t), intent(out) :: config
- !> Folder to save input data to
- character(len=*), intent(in) :: output_path
-
- character(len=*), parameter :: my_name = "Emissions handler preprocessor"
-
- call config%empty( )
- call config%add( "type", "musica-emissions", my_name )
-
- end subroutine preprocess_input
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Cleans up memory
- elemental subroutine finalize( this )
-
- !> Emissions handler
- type(emissions_t), intent(inout) :: this
-
- integer(kind=musica_ik) :: i_rate
-
- if( allocated( this%pairs_ ) ) then
- do i_rate = 1, size( this%pairs_ )
- if( associated( this%pairs_( i_rate )%get_rate_ ) ) &
- deallocate( this%pairs_( i_rate )%get_rate_ )
- if( associated( this%pairs_( i_rate )%get_species_ ) ) &
- deallocate( this%pairs_( i_rate )%get_species_ )
- if( associated( this%pairs_( i_rate )%set_species_ ) ) &
- deallocate( this%pairs_( i_rate )%set_species_ )
- end do
- deallocate( this%pairs_ )
- end if
-
- end subroutine finalize
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module musica_emissions
diff --git a/src/components/loss.F90 b/src/components/loss.F90
deleted file mode 100644
index a0d68c86..00000000
--- a/src/components/loss.F90
+++ /dev/null
@@ -1,244 +0,0 @@
-! Copyright (C) 2020 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> The musica_loss module
-
-!> The loss_t type and related functions
-module musica_loss
-
- use musica_constants, only : musica_dk, musica_ik
- use musica_component, only : component_t
- use musica_domain_state_accessor, only : domain_state_accessor_t
- use musica_domain_state_mutator, only : domain_state_mutator_t
-
- implicit none
- private
-
- public :: loss_t
-
- !> Accessors/mutators for loss rate/species pairs
- type :: loss_pairs_t
- !> Loss rate accessor
- class(domain_state_accessor_t), pointer :: get_rate_ => null( )
- !> Get current chemical species concentration
- class(domain_state_accessor_t), pointer :: get_species_ => null( )
- !> Set chemical species concentration
- class(domain_state_mutator_t), pointer :: set_species_ => null( )
- end type loss_pairs_t
-
- !> First-order loss handler for MUSICA
- !!
- !! These objects match loss rates registered by other model components
- !! to chemical species during construction. During the simulation the
- !! type-bound \c do_loss() function can be called to update a domain state
- !! to include loss for a provided time step.
- !!
- !! \todo add loss_t example
- !!
- type, extends(component_t) :: loss_t
- private
- !> Loss rate/species pairs
- type(loss_pairs_t), allocatable :: pairs_(:)
- contains
- !> Returns the name of the component
- procedure :: name => component_name
- !> Returns a description of the component purpose
- procedure :: description
- !> Update domain state for loss occurring over a given time step
- procedure :: advance_state
- !> Preprocess loss input data
- procedure :: preprocess_input
- !> Cleans up memory
- final :: finalize
- end type loss_t
-
- !> Constructor for the loss_t type
- interface loss_t
- module procedure :: constructor
- end interface loss_t
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Create an loss_t object
- !!
- !! The constructor finds registered loss rates and matches them to
- !! chemical species concentrations, setting up accessors and mutators to use
- !! at run-time to update the domain state to include loss.
- !!
- function constructor( config, domain, output ) result( new_obj )
-
- use musica_config, only : config_t
- use musica_data_type, only : kDouble
- use musica_domain, only : domain_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_domain_state_accessor, only : domain_state_accessor_ptr
- use musica_input_output_processor, only : input_output_processor_t
- use musica_property, only : property_t
- use musica_string, only : string_t
-
- !> New loss_t object
- type(loss_t), pointer :: new_obj
- !> Loss configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Output file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = 'loss_t constructor'
- class(domain_state_accessor_ptr), pointer :: species(:)
- type(string_t) :: species_name
- integer(kind=musica_ik) :: i_rate
- class(property_t), pointer :: loss_prop, chem_prop
- type(domain_target_cells_t) :: all_cells
-
- allocate( new_obj )
-
- species => domain%accessor_set( "chemical_species", & !- state variable set name
- "mol m-3", & !- MUSICA units
- kDouble, & !- data type
- all_cells, & !- target domain
- my_name )
-
- allocate( new_obj%pairs_( size( species ) ) )
-
- do i_rate = 1, size( species )
- new_obj%pairs_( i_rate )%get_species_ => species( i_rate )%val_
- species( i_rate )%val_ => null( )
- chem_prop => new_obj%pairs_( i_rate )%get_species_%property( )
- species_name = chem_prop%base_name( )
- loss_prop => property_t( chem_prop, &
- my_name, &
- name = "loss_rate_constants%"// & !- state variable name
- species_name%to_char( ), &
- units = "s-1", & !- MUSICA units
- data_type = kDouble, & !- data type
- applies_to = all_cells, & !- target domain
- default_value = 0.0_musica_dk )
- call domain%register( loss_prop )
- new_obj%pairs_( i_rate )%get_rate_ => domain%accessor( loss_prop )
- new_obj%pairs_( i_rate )%set_species_ => domain%mutator( chem_prop )
- deallocate( loss_prop )
- deallocate( chem_prop )
- end do
-
- deallocate( species )
-
- end function constructor
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component name
- type(string_t) function component_name( this )
-
- use musica_string, only : string_t
-
- !> CAMP interface
- class(loss_t), intent(in) :: this
-
- component_name = "Musica Loss"
-
- end function component_name
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component description
- type(string_t) function description( this )
-
- use musica_string, only : string_t
-
- !> CAMP interface
- class(loss_t), intent(in) :: this
-
- description = "Time-split first-order loss handler"
-
- end function description
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update a domain state for loss over a given time step
- subroutine advance_state( this, domain_state, domain_element, &
- current_time__s, time_step__s )
-
- use musica_assert, only : assert
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
-
- !> Loss handler
- class(loss_t), intent(inout) :: this
- !> Model domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Grid cell to update for loss
- class(domain_iterator_t), intent(in) :: domain_element
- !> Current simulation time [s]
- real(kind=musica_dk), intent(in) :: current_time__s
- !> Time step to calculate loss for [s]
- real(kind=musica_dk), intent(in) :: time_step__s
-
- integer(kind=musica_ik) :: i_rate
- real(kind=musica_dk) :: conc, k
-
- call assert( 202905722, allocated( this%pairs_ ) )
- do i_rate = 1, size( this%pairs_ )
- call domain_state%get( domain_element, &
- this%pairs_( i_rate )%get_rate_, k )
- call domain_state%get( domain_element, &
- this%pairs_( i_rate )%get_species_, conc )
- conc = conc * exp( - k * time_step__s )
- call domain_state%update( domain_element, &
- this%pairs_( i_rate )%set_species_, conc )
- end do
-
- end subroutine advance_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Preprocess loss configuration data
- subroutine preprocess_input( this, config, output_path )
-
- use musica_config, only : config_t
-
- !> Loss handler
- class(loss_t), intent(inout) :: this
- !> Loss configuration
- type(config_t), intent(out) :: config
- !> Folder to save input data to
- character(len=*), intent(in) :: output_path
-
- character(len=*), parameter :: my_name = "Loss handler preprocessor"
-
- call config%empty( )
- call config%add( "type", "musica-loss", my_name )
-
- end subroutine preprocess_input
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Cleans up memory
- elemental subroutine finalize( this )
-
- !> Loss handler
- type(loss_t), intent(inout) :: this
-
- integer(kind=musica_ik) :: i_rate
-
- if( allocated( this%pairs_ ) ) then
- do i_rate = 1, size( this%pairs_ )
- if( associated( this%pairs_( i_rate )%get_rate_ ) ) &
- deallocate( this%pairs_( i_rate )%get_rate_ )
- if( associated( this%pairs_( i_rate )%get_species_ ) ) &
- deallocate( this%pairs_( i_rate )%get_species_ )
- if( associated( this%pairs_( i_rate )%set_species_ ) ) &
- deallocate( this%pairs_( i_rate )%set_species_ )
- end do
- deallocate( this%pairs_ )
- end if
-
- end subroutine finalize
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module musica_loss
diff --git a/src/components/micm.F90 b/src/components/micm.F90
deleted file mode 100644
index 8f8d2a9b..00000000
--- a/src/components/micm.F90
+++ /dev/null
@@ -1,168 +0,0 @@
-! Copyright (C) 2023 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> The music_box_micm module
-
-!> The micm_t type and related functions
-module music_box_micm
-
- use musica_component, only : component_t
- use musica_config, only : config_t
- use musica_constants, only : musica_dk, musica_ik
- use musica_domain_state_accessor, only : domain_state_accessor_t, &
- domain_state_accessor_ptr
- use musica_domain_state_mutator, only : domain_state_mutator_t, &
- domain_state_mutator_ptr
- use micm_solver_interface, only: get_solver, solver
-
- implicit none
- private
-
- public :: micm_t
-
- !> Interface to Model Independent Chemical Mechanisms (MICM)
- !!
- type, extends(component_t) :: micm_t
- private
- !> MICM configuration
- type(config_t) :: config_
- !> The solve function constructed by micm
- procedure(solver), pointer, nopass :: micm_solver => null()
- contains
- !> Returns the name of the component
- procedure :: name => component_name
- !> Returns a description of the component purpose
- procedure :: description
- !> Advance the model state for a given timestep
- procedure :: advance_state
- !> Save the component configuration for future simultaions
- procedure :: preprocess_input
- final :: finalize
- end type micm_t
-
- !> Constructor of micm_t objects
- interface micm_t
- module procedure :: constructor
- end interface
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> MICM interface constructor
- function constructor( config, domain, output ) result( new_obj )
-
- use iso_c_binding, only : c_funptr, c_f_procpointer
- use musica_domain, only : domain_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_string, only : string_t
-
- !> New MICM interface
- type(micm_t), pointer :: new_obj
- !> MICM configuration
- type(config_t), intent(inout) :: config
- !> Model domain
- class(domain_t), intent(inout) :: domain
- !> Ouput file
- class(input_output_processor_t), intent(inout) :: output
-
- character(len=*), parameter :: my_name = "MICM interface constructor"
- type(string_t) :: config_file_name
- type(c_funptr) :: c_func_pointer
-
- allocate( new_obj )
-
- ! save the configuration (used for preprocessing input data only)
- new_obj%config_ = config
-
- ! get the path to the MICM configuration file
- call config%get( "configuration file", config_file_name, my_name )
-
- c_func_pointer = get_solver(config_file_name%val_)
- call c_f_procpointer(c_func_pointer, new_obj%micm_solver)
-
- end function constructor
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component name
- type(string_t) function component_name( this )
-
- use musica_string, only : string_t
-
- !> MICM interface
- class(micm_t), intent(in) :: this
-
- component_name = "MICM: Model Independent Chemical Mechanisms"
-
- end function component_name
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Model component description
- type(string_t) function description( this )
-
- use musica_string, only : string_t
-
- !> MICM interface
- class(micm_t), intent(in) :: this
-
- description = "A configurable chemistry solver"
-
- end function description
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Advance the model state for multi-phase chemistry
- subroutine advance_state( this, domain_state, domain_element, &
- current_time__s, time_step__s )
-
- use musica_domain_iterator, only : domain_iterator_t
- use musica_domain_state, only : domain_state_t
-
- !> MICM interface
- class(micm_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Domain element to advance state for
- class(domain_iterator_t), intent(in) :: domain_element
- !> Current simulation time [s]
- real(kind=musica_dk), intent(in) :: current_time__s
- !> Time step to advance state by [s]
- real(kind=musica_dk), intent(in) :: time_step__s
-
- end subroutine advance_state
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Save the MICM configuration for future simulations
- subroutine preprocess_input( this, config, output_path )
-
- use musica_assert, only : die_msg
- use musica_string, only : string_t
-
- !> MICM interface
- class(micm_t), intent(inout) :: this
- !> Model component configuration
- type(config_t), intent(out) :: config
- !> Folder to save input data to
- character(len=*), intent(in) :: output_path
-
- ! nothing to preprocess
-
- end subroutine preprocess_input
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Finalizes a micm_t object
- elemental subroutine finalize( this )
-
- !> MICM interface
- type(micm_t), intent(inout) :: this
-
- end subroutine finalize
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module music_box_micm
diff --git a/src/music_box.F90 b/src/music_box.F90
deleted file mode 100644
index 6a7b6f0a..00000000
--- a/src/music_box.F90
+++ /dev/null
@@ -1,78 +0,0 @@
-! Copyright (C) 2020 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> The MusicBox program
-
-!> Driver for the MusicBox model
-program music_box
-
- use music_box_core, only : core_t
-
- implicit none
-
- ! MusicBox Core
- class(core_t), pointer :: core
- ! Path to the configuration file
- character(len=256) :: config_file_name
- ! Command-line options
- character(len=256) :: argument
- ! Command-line argument index
- integer :: i_arg
- ! Preprocess input data only
- logical :: preprocess_only = .false.
-
- character(len=*), parameter :: kDoneFile = 'MODEL_RUN_COMPLETE'
- character(len=*), parameter :: kRunningFile = 'MODEL_RUNNING'
-
- ! Get the model configuration file and options from the command line
- if( command_argument_count( ) .lt. 1 ) call fail_run( )
- call get_command_argument( command_argument_count( ), config_file_name )
- do i_arg = 1, command_argument_count( ) - 1
- call get_command_argument( i_arg, argument )
- if( trim( argument ) .eq. "--preprocess-only" ) then
- preprocess_only = .true.
- else
- call fail_run( )
- end if
- end do
-
- open(unit=10, file=kRunningFile)
- write(10,*) "running"
- close(10)
-
- core => core_t( config_file_name )
-
- if( preprocess_only ) then
- call execute_command_line( 'mkdir -p preprocessor_output/' )
- call core%preprocess_input( 'preprocessor_output/' )
- else
- call core%run( )
- end if
-
- deallocate( core )
-
- open(unit=10, file=kDoneFile)
- write(10,*) "complete"
- close(10)
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Fail run and print usage info
- subroutine fail_run( )
-
- write(*,*) "Usage: ./musicbox [] configuration_file.json"
- write(*,*)
- write(*,*) "OPTIONS"
- write(*,*) "--preprocess-only : Converts input data to standard "// &
- "MUSICA format for repeat runs"
- write(*,*)
- stop 3
-
- end subroutine fail_run
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end program music_box
diff --git a/src/music_box_core.F90 b/src/music_box_core.F90
deleted file mode 100644
index c253cfef..00000000
--- a/src/music_box_core.F90
+++ /dev/null
@@ -1,591 +0,0 @@
-! Copyright (C) 2020 National Center for Atmospheric Research
-! SPDX-License-Identifier: Apache-2.0
-!
-!> \file
-!> The musica_core module
-
-!> The core_t type and related functions
-module music_box_core
-
- use musica_component_set, only : component_set_t
- use musica_constants, only : musica_ik, musica_dk
- use musica_datetime, only : datetime_t
- use musica_domain, only : domain_t
- use musica_domain_state_mutator, only : domain_state_mutator_ptr
- use musica_domain_state_accessor, only : domain_state_accessor_ptr
- use musica_emissions, only : emissions_t
- use musica_evolving_conditions, only : evolving_conditions_t
- use musica_initial_conditions, only : initial_conditions_t
- use musica_input_output_processor, only : input_output_processor_t
- use musica_loss, only : loss_t
-
- implicit none
- private
-
- public :: core_t
-
- !> MusicBox core
- !!
- !! Top-level model object. The core manages model initialization, grids,
- !! science packages, output, and finalization.
- type :: core_t
- private
- !> Model domain
- class(domain_t), pointer :: domain_ => null( )
- !> Base time step for the model [s]
- real(kind=musica_dk) :: model_base_time_step__s_
- !> Chemistry solve times [s]
- real(kind=musica_dk), allocatable :: simulation_times__s_(:)
- !> Output time step [s]
- real(kind=musica_dk) :: output_time_step__s_
- !> Next output time [s]
- real(kind=musica_dk) :: next_output_time__s_ = 0.0_musica_dk
- !> Simulation start
- type(datetime_t) :: simulation_start_
- !> Simulation length [s]
- real(kind=musica_dk) :: simulation_length__s_
- !> Standard state variable mutators
- type(domain_state_mutator_ptr), allocatable :: mutators_(:)
- !> Standard state variable accessor
- type(domain_state_accessor_ptr), allocatable :: accessors_(:)
- !> Initial model conditions
- class(initial_conditions_t), pointer :: initial_conditions_ => null( )
- !> Evolving model conditions
- class(evolving_conditions_t), pointer :: evolving_conditions_ => null( )
- !> Output
- class(input_output_processor_t), pointer :: output_ => null( )
- !> Model components
- type(component_set_t), pointer :: components_ => null( )
- contains
- !> Run the model
- procedure :: run
- !> Preprocess input data
- procedure :: preprocess_input
- !> Register standard state variables
- procedure, private :: register_standard_state_variables
- !> Register output variables
- procedure, private :: register_output_variables
- !> Update the environmental conditions for a new time step
- procedure, private :: update_environment
- !> Output the current model state
- procedure, private :: output
- !> Clean up the memory
- final :: finalize
- end type core_t
-
- !> Constructor
- interface core_t
- module procedure constructor
- end interface core_t
-
- !> Private indices for standard state variables
- !! @{
-
- !> Number of standard state variables
- integer, parameter :: kNumberOfStandardVariables = 3
-
- !> Temperature [K]
- integer, parameter :: kTemperature = 1
- !> Pressuse [Pa]
- integer, parameter :: kPressure = 2
- !> Number density of air [mol m-3]
- integer, parameter :: kNumberDensityAir = 3
-
- !> @}
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> MusicBox core constructor
- !!
- !! Loads input data and initializes model components.
- function constructor( config_file_path ) result( new_obj )
-
- use musica_array, only : merge_series
- use musica_component, only : component_t
- use musica_component_factory, only : component_builder
- use musica_config, only : config_t
- use musica_domain_iterator, only : domain_iterator_t
- use musica_domain_factory, only : domain_builder
- use musica_iterator, only : iterator_t
- use musica_string, only : string_t
-
- !> New MusicBox core
- class(core_t), pointer :: new_obj
- !> Path to the configuration file
- character(len=*), intent(in) :: config_file_path
-
- character(len=*), parameter :: my_name = "MusicBox core constructor"
- type(config_t) :: config, model_opts, domain_opts, output_opts, &
- evolving_opts, datetime_data, components, &
- component_config
- class(component_t), pointer :: component
- type(string_t) :: domain_type
- logical :: found
- real(kind=musica_dk), allocatable :: update_times(:)
- integer(kind=musica_ik) :: i_step, n_time_steps
- class(iterator_t), pointer :: iter
-
- allocate( core_t :: new_obj )
-
- call print_header( )
-
- ! load configuration data
- call config%from_file( config_file_path )
- call config%get( "box model options", model_opts, my_name )
-
- ! build the domain
- call model_opts%get( "grid", domain_type, my_name )
- domain_opts = '{ "type" : "'//domain_type//'" }'
- new_obj%domain_ => domain_builder( domain_opts )
-
- ! register the accessors and mutators for the standard state variables
- call new_obj%register_standard_state_variables( )
-
- ! set up the output for the model
- call config%get( "output file", output_opts, my_name, found = found )
- if( .not. found ) output_opts = '{ "type" : "CSV" }'
- call output_opts%add( "intent", "output", my_name )
- new_obj%output_ => input_output_processor_t( output_opts )
- call new_obj%register_output_variables( )
-
- ! simulation time parameters
- call model_opts%get( "chemistry time step", "s", &
- new_obj%model_base_time_step__s_, my_name )
- call model_opts%get( "output time step", "s", &
- new_obj%output_time_step__s_, my_name )
- call model_opts%get( "simulation length", "s", &
- new_obj%simulation_length__s_, my_name )
- call model_opts%get( "simulation start", datetime_data, my_name, &
- found = found )
- if( found ) then
- new_obj%simulation_start_ = datetime_t( datetime_data )
- end if
-
- ! set the default solver times
- n_time_steps = ceiling( new_obj%simulation_length__s_ / &
- new_obj%model_base_time_step__s_ ) + 1
- allocate( new_obj%simulation_times__s_( n_time_steps ) )
- do i_step = 1, n_time_steps
- new_obj%simulation_times__s_( i_step ) = &
- new_obj%simulation_start_%in_seconds( ) + &
- min( ( i_step - 1 ) * new_obj%model_base_time_step__s_, &
- new_obj%simulation_length__s_ )
- end do
-
- ! include output times in solver times
- n_time_steps = ceiling( new_obj%simulation_length__s_ / &
- new_obj%output_time_step__s_ ) + 1
- allocate( update_times( n_time_steps ) )
- do i_step = 1, n_time_steps
- update_times( i_step ) = &
- new_obj%simulation_start_%in_seconds( ) + &
- min( ( i_step - 1 ) * new_obj%output_time_step__s_, &
- new_obj%simulation_length__s_ )
- end do
- new_obj%simulation_times__s_ = &
- merge_series( new_obj%simulation_times__s_, update_times )
-
- ! set up the model components
- new_obj%components_ => component_set_t( )
- call config%get( "model components", components, my_name )
- iter => components%get_iterator( )
- do while( iter%next( ) )
- call components%get( iter, component_config, my_name )
- component => component_builder( component_config, &
- new_obj%domain_, &
- new_obj%output_ )
- call new_obj%components_%add( component )
- component => null( )
- end do
- deallocate( iter )
-
- ! set up the initial conditions
- new_obj%initial_conditions_ => initial_conditions_t( config, &
- new_obj%domain_ )
-
- ! set up the evolving conditions
- call config%get( "evolving conditions", evolving_opts, my_name, &
- found = found )
- if( found ) then
- new_obj%evolving_conditions_ => evolving_conditions_t( evolving_opts, &
- new_obj%domain_ )
- update_times = new_obj%evolving_conditions_%get_update_times__s( )
- new_obj%simulation_times__s_ = &
- merge_series( new_obj%simulation_times__s_, update_times, &
- with_bounds_from = new_obj%simulation_times__s_ )
- end if
-
- ! lock the domain against further changes
- call new_obj%domain_%lock( )
-
- ! output the registered domain state variables
- call new_obj%domain_%output_registry( )
-
- end function constructor
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Run the model
- subroutine run( this )
-
- use musica_component, only : component_t
- use musica_domain_iterator, only : domain_iterator_t
- use musica_domain_state, only : domain_state_t
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_logger, only : logger_t
-
- !> MusicBox core
- class(core_t), intent(inout) :: this
-
- ! Current model simulation time [s]
- real(kind=musica_dk) :: sim_time__s
- ! Current model simulation time step [s]
- real(kind=musica_dk) :: time_step__s
-
- ! model domain state
- class(domain_state_t), pointer :: state
-
- ! domain iterator over every cell
- type(domain_target_cells_t) :: all_cells
- class(domain_iterator_t), pointer :: cell_iter
-
- ! model component pointer
- class(component_t), pointer :: component
-
- type(logger_t) :: logger
- integer(kind=musica_ik) :: i_step, i_component
-
- logger = logger_t( this%simulation_times__s_( 1 ), &
- this%simulation_times__s_( size( this%simulation_times__s_ ) ) )
-
- ! set up theiterators
- cell_iter => this%domain_%iterator( all_cells )
-
- ! reset to initial conditions
- sim_time__s = this%simulation_times__s_( 1 )
-
- ! reset the next output time
- this%next_output_time__s_ = 0.0_musica_dk
-
- ! get a new model state and set the initial conditions
- state => this%initial_conditions_%get_state( this%domain_ )
- if( associated( this%evolving_conditions_ ) ) then
- call this%evolving_conditions_%update_state( this%domain_, &
- state, &
- sim_time__s )
- end if
- call cell_iter%reset( )
- do while( cell_iter%next( ) )
- call this%update_environment( state, cell_iter )
- end do
-
- ! start simulation
- do i_step = 2, size( this%simulation_times__s_ )
-
- call logger%progress( sim_time__s )
-
- ! output initial conditions for this time step
- call this%output( state, sim_time__s )
-
- ! determine the current time step
- time_step__s = this%simulation_times__s_( i_step ) - &
- this%simulation_times__s_( i_step - 1 )
-
- ! update variables tethered to initial conditions
- call this%initial_conditions_%update_state( this%domain_, state )
-
- ! update evolving conditions from input data
- if( associated( this%evolving_conditions_ ) ) then
- call this%evolving_conditions_%update_state( this%domain_, &
- state, &
- sim_time__s )
- end if
-
- ! iterate over cells in the domain
- call cell_iter%reset( )
- do while( cell_iter%next( ) )
-
- ! update environmental conditions
- call this%update_environment( state, cell_iter )
-
- ! run model components for current cell
- do i_component = 1, this%components_%size( )
- component => this%components_%get( i_component )
- call component%advance_state( state, cell_iter, sim_time__s, &
- time_step__s )
- end do
-
- end do
-
- ! advance the simulation time
- sim_time__s = this%simulation_times__s_( i_step )
-
- end do
-
- ! output the final model state
- call this%output( state, sim_time__s, force_output = .true. )
-
- ! clean up
- deallocate( state )
- deallocate( cell_iter )
-
- write(*,*) ""
- write(*,*) "MusicBox simulation complete!"
-
- end subroutine run
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Preprocess input data
- subroutine preprocess_input( this, output_path )
-
- use musica_assert, only : assert
- use musica_component, only : component_t
- use musica_config, only : config_t
- use musica_iterator, only : iterator_t
-
- !> MusicBox core
- class(core_t), intent(inout) :: this
- !> Directory to save model configuration to
- character(len=*), intent(in) :: output_path
-
- character(len=*), parameter :: my_name = "Model input preprocessor"
- type(config_t) :: config, box_model, init_cond, evolv_cond, date_config
- type(config_t), allocatable :: component_config(:)
- integer(kind=musica_ik) :: i_component
- class(component_t), pointer :: component
- class(iterator_t), pointer :: component_iter
-
- write(*,*) "MusicBox configuration will saved be to: "//trim( output_path )
- write(*,*)
- write(*,*) "Preprocessing input data..."
-
- call assert( 215400742, associated( this%domain_ ) )
- call box_model%add( "grid", this%domain_%type( ), my_name )
- call box_model%add( "chemistry time step", "s", &
- this%model_base_time_step__s_, my_name )
- call box_model%add( "output time step", "s", this%output_time_step__s_, &
- my_name )
- call box_model%add( "simulation length", "s", this%simulation_length__s_, &
- my_name )
- if( this%simulation_start_%in_seconds( ) .gt. 0.0_musica_dk ) then
- call this%simulation_start_%to_config( date_config )
- call box_model%add( "simulation start", date_config, my_name )
- end if
- call config%add( "box model options", box_model, my_name )
-
- call this%initial_conditions_%preprocess_input( init_cond, this%domain_, &
- output_path )
- call config%add( "initial conditions", init_cond, my_name )
-
- if( associated( this%evolving_conditions_ ) ) then
- call this%evolving_conditions_%preprocess_input( evolv_cond, &
- this%domain_, &
- this%simulation_start_%in_seconds( ), &
- this%simulation_start_%in_seconds( ) + this%simulation_length__s_, &
- output_path )
- call config%add( "evolving conditions", evolv_cond, my_name )
- end if
-
- allocate( component_config( this%components_%size( ) ) )
- do i_component = 1, this%components_%size( )
- component => this%components_%get( i_component )
- call component%preprocess_input( component_config( i_component ), &
- output_path )
- end do
- call config%add( "model components", component_config, my_name )
-
- call config%to_file( output_path//"config.json" )
-
- write(*,*)
- write(*,*) "MusicBox preprocessing complete!"
- write(*,*)
-
- end subroutine preprocess_input
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Register the standard state variable accessors and mutators with the
- !! domain.
- subroutine register_standard_state_variables( this )
-
- use musica_assert, only : assert
- use musica_data_type, only : kDouble
- use musica_domain_target_cells, only : domain_target_cells_t
- use musica_property, only : property_t
-
- !> MusicBox core
- class(core_t), intent(inout) :: this
-
- character(len=*), parameter :: my_name = "MUSICA core registrar"
- type(property_t), pointer :: prop
- type(domain_target_cells_t) :: all_cells
-
- call assert( 943402309, associated( this%domain_ ) )
-
- allocate( this%accessors_( kNumberOfStandardVariables ) )
- allocate( this%mutators_( kNumberOfStandardVariables ) )
-
- ! register variables and get mutators
-
- ! temperature
- prop => property_t( my_name, name = "temperature", units = "K", &
- applies_to = all_cells, data_type = kDouble, &
- default_value = 0.0_musica_dk )
- call this%domain_%register( prop )
- this%mutators_( kTemperature )%val_ => this%domain_%mutator( prop )
- this%accessors_( kTemperature )%val_ => this%domain_%accessor( prop )
- deallocate( prop )
-
- ! pressure
- prop => property_t( my_name, name = "pressure", units = "Pa", &
- applies_to = all_cells, data_type = kDouble, &
- default_value = 0.0_musica_dk )
- call this%domain_%register( prop )
- this%mutators_( kPressure )%val_ => this%domain_%mutator( prop )
- this%accessors_( kPressure )%val_ => this%domain_%accessor( prop )
- deallocate( prop )
-
- ! number density of air
- prop => property_t( my_name, name = "number density air", &
- units = "mol m-3", applies_to = all_cells, &
- data_type = kDouble, default_value = 0.0_musica_dk )
- call this%domain_%register( prop )
- this%mutators_( kNumberDensityAir )%val_ => this%domain_%mutator( prop )
- this%accessors_( kNumberDensityAir )%val_ => this%domain_%accessor( prop )
- deallocate( prop )
-
- end subroutine register_standard_state_variables
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Register output variables
- subroutine register_output_variables( this )
-
- !> MusicBox core
- class(core_t), intent(inout) :: this
-
- call this%output_%register_output_variable( this%domain_, &
- "temperature", & !- variable name
- "K", & !- units
- "ENV.temperature" ) !- output name
- call this%output_%register_output_variable( this%domain_, &
- "pressure", & !- variable name
- "Pa", & !- units
- "ENV.pressure" ) !- output name
- call this%output_%register_output_variable( this%domain_, &
- "number density air", & !- variable name
- "mol m-3", & !- units
- "ENV.number_density_air" ) !- output name
-
- end subroutine register_output_variables
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Update environmental conditions for a new time step
- !!
- !! Updates diagnosed environmental conditions.
- !!
- subroutine update_environment( this, domain_state, cell )
-
- use musica_constants, only : kUniversalGasConstant
- use musica_domain_state, only : domain_state_t
- use musica_domain_iterator, only : domain_iterator_t
-
- !> MusicBox core
- class(core_t), intent(inout) :: this
- !> Domain state
- class(domain_state_t), intent(inout) :: domain_state
- !> Cell to update
- class(domain_iterator_t), intent(in) :: cell
-
- real(kind=musica_dk) :: t, p, n
-
- call domain_state%get( cell, this%accessors_( kTemperature )%val_, t )
- call domain_state%get( cell, this%accessors_( kPressure )%val_, p )
-
- ! calculate the number density of air [mol m-3]
- n = p / t / kUniversalGasConstant
-
- call domain_state%update( cell, this%mutators_( kNumberDensityAir )%val_, &
- n )
-
- end subroutine update_environment
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Output the model state
- !!
- !! Outputs the model state when the simulation time corresponds to an
- !! output time
- subroutine output( this, state, simulation_time__s, force_output )
-
- use musica_domain_state, only : domain_state_t
-
- !> MusicBox core
- class(core_t), intent(inout) :: this
- !> Model domain state
- class(domain_state_t), intent(in) :: state
- !> Current model simulation time [s]
- real(kind=musica_dk), intent(in) :: simulation_time__s
- !> Force output at this time step
- logical, intent(in), optional :: force_output
-
- logical :: l_force
-
- l_force = .false.
- if( present( force_output ) ) l_force = force_output
-
- if( simulation_time__s .ge. this%next_output_time__s_ .or. l_force ) then
- call this%output_%output( simulation_time__s, &
- this%domain_, &
- state )
- this%next_output_time__s_ = this%next_output_time__s_ + &
- this%output_time_step__s_
- end if
-
- end subroutine output
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- subroutine finalize( this )
-
- !> MusicBox core
- type(core_t), intent(inout) :: this
-
- integer :: i
-
- if( associated( this%domain_ ) ) deallocate( this%domain_ )
- if( associated( this%evolving_conditions_ ) ) &
- deallocate( this%evolving_conditions_ )
- if( associated( this%initial_conditions_ ) ) &
- deallocate( this%initial_conditions_ )
- if( associated( this%components_) ) deallocate( this%components_ )
- if( associated( this%output_ ) ) deallocate( this%output_ )
-
- end subroutine finalize
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Print the MusicBox model header
- subroutine print_header( )
-
- write(*,*)
- write(*,*) ",---. ,---. ___ _ .-'''-. .-./`) _______ _______ ,-----. _____ __"
- write(*,*) "| \ / |.' | | | / _ \\ .-.') / __ \ \ ____ \ .' .-, '. \ _\ / /"
- write(*,*) "| , \/ , || .' | | (`' )/`--'/ `-' \ | ,_/ \__) | | \ | / ,-.| \ _ \ .-./ ). / '"
- write(*,*) "| |\_ /| |.' '_ | |(_ o _). `-'`'`,-./ ) | |____/ / ; \ '_ / | : \ '_ .') .'"
- write(*,*) "| _( )_/ | |' ( \.-.| (_,_). '. .---. \ '_ '`) | _ _ '. | _`,/ \ _/ |(_ (_) _) '"
- write(*,*) "| (_ o _) | |' (`. _` /|.---. \ : | | > (_) ) __ | ( ' ) \: ( '\_/ \ ; / \ \"
- write(*,*) "| (_,_) | || (_ (_) _)\ `-' | | | ( . .-'_/ )| (_{;}_) | \ `'/ \ ) / `-'`-' \"
- write(*,*) "| | | | \ / . \ / \ / | | `-'`-' / | (_,_) / '. \_/``'.' / / \ \"
- write(*,*) "'--' '--' ``-'`-'' `-...-' '---' `._____.' /_______.' '-----' '--' '----'"
- write(*,*)
-
- end subroutine print_header
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module music_box_core
diff --git a/tell_me_about_the_submodules.sh b/tell_me_about_the_submodules.sh
deleted file mode 100755
index d1ddcffb..00000000
--- a/tell_me_about_the_submodules.sh
+++ /dev/null
@@ -1,19 +0,0 @@
-#!/bin/bash
-
-this_dir=$(pwd)
-printf "\nSubmodule status\n"
-printf "(currently checked out commit for each submodule)\n"
-printf "(when the submodule is initialized and a tag exists, the commit is shown as: 'most recent tag-commits since tag-commit hash')\n"
-printf "(when the submodule is not initialized, only the checked out commit is shown)\n\n"
-grep path .gitmodules | sed 's/.*= //' | while read x
-do
- cd "$this_dir"
- printf "$x\n - current commit: "
- if [ "$(ls -A $x)" ] ; then
- cd "$x"
- git describe --tags --always
- else
- git submodule status $x | sed 's/^-//' | awk '{ print $1 }'
- fi
-done
-printf "\n"
diff --git a/test/CMakeLists.txt b/test/CMakeLists.txt
deleted file mode 100644
index 87411e5f..00000000
--- a/test/CMakeLists.txt
+++ /dev/null
@@ -1,70 +0,0 @@
-################################################################################
-# Test options
-
-option(ENABLE_MICM_TESTS "Enable tests of MICM chemistry for Chapman mechansim" OFF)
-
-################################################################################
-# Copy test data
-
-add_custom_target(copy_integration_data ALL ${CMAKE_COMMAND} -E copy_directory
- ${CMAKE_CURRENT_SOURCE_DIR}/integration ${CMAKE_BINARY_DIR}/test/integration)
-
-################################################################################
-# Test tools
-
-add_executable(compare_results test_common/compare_results.c)
-
-################################################################################
-# MusicBox tests
-
-add_executable(integration_input_4_check
- integration/input_use_cases/4/check_output.F90
- test_common/output.F90)
-target_include_directories(integration_input_4_check PUBLIC ${CMAKE_BINARY_DIR}/src)
-target_link_libraries(integration_input_4_check musica::musicacore)
-if(ENABLE_MICM_TESTS)
- add_test(NAME input_use_case_1 COMMAND integration/input_use_cases/1/run.sh)
- add_test(NAME input_use_case_1_preprocessor COMMAND integration/input_use_cases/1/run_preprocessor.sh)
- add_test(NAME input_use_case_2 COMMAND integration/input_use_cases/2/run.sh)
- add_test(NAME input_use_case_2_preprocessor COMMAND integration/input_use_cases/2/run_preprocessor.sh)
- add_test(NAME input_use_case_3 COMMAND integration/input_use_cases/3/run.sh)
- add_test(NAME input_use_case_3_preprocessor COMMAND integration/input_use_cases/3/run_preprocessor.sh)
- add_test(NAME input_use_case_4 COMMAND integration/input_use_cases/4/run.sh)
- add_test(NAME input_use_case_4_preprocessor COMMAND integration/input_use_cases/4/run_preprocessor.sh)
- add_test(NAME input_use_case_4b COMMAND integration/input_use_cases/4/run_b.sh)
- add_test(NAME input_use_case_4b_preprocessor COMMAND integration/input_use_cases/4/run_b_preprocessor.sh)
- add_test(NAME input_use_case_5 COMMAND integration/input_use_cases/5/run.sh)
- add_test(NAME input_use_case_5_preprocessor COMMAND integration/input_use_cases/5/run_preprocessor.sh)
- add_test(NAME input_use_case_6 COMMAND integration/input_use_cases/6/run.sh)
- add_test(NAME input_use_case_6_preprocessor COMMAND integration/input_use_cases/6/run_preprocessor.sh)
- add_test(NAME input_use_case_7 COMMAND integration/input_use_cases/7/run.sh)
- add_test(NAME input_use_case_7_preprocessor COMMAND integration/input_use_cases/7/run_preprocessor.sh)
- add_test(NAME input_use_case_8 COMMAND integration/input_use_cases/8/run.sh)
- add_test(NAME input_use_case_8_preprocessor COMMAND integration/input_use_cases/8/run_preprocessor.sh)
- add_test(NAME input_use_case_8b COMMAND integration/input_use_cases/8/run_b.sh)
- add_test(NAME input_use_case_8b_preprocessor COMMAND integration/input_use_cases/8/run_b_preprocessor.sh)
-endif()
-add_test(NAME input_use_case_1_camp COMMAND integration/input_use_cases/1/run_camp.sh)
-add_test(NAME input_use_case_1_preprocessor_camp COMMAND integration/input_use_cases/1/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_2_camp COMMAND integration/input_use_cases/2/run_camp.sh)
-add_test(NAME input_use_case_2_preprocessor_camp COMMAND integration/input_use_cases/2/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_3_camp COMMAND integration/input_use_cases/3/run_camp.sh)
-add_test(NAME input_use_case_3_preprocessor_camp COMMAND integration/input_use_cases/3/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_4_camp COMMAND integration/input_use_cases/4/run_camp.sh)
-add_test(NAME input_use_case_4_preprocessor_camp COMMAND integration/input_use_cases/4/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_4b_camp COMMAND integration/input_use_cases/4/run_b_camp.sh)
-add_test(NAME input_use_case_4b_preprocessor_camp COMMAND integration/input_use_cases/4/run_b_preprocessor_camp.sh)
-add_test(NAME input_use_case_5_camp COMMAND integration/input_use_cases/5/run_camp.sh)
-add_test(NAME input_use_case_5_preprocessor_camp COMMAND integration/input_use_cases/5/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_6_camp COMMAND integration/input_use_cases/6/run_camp.sh)
-add_test(NAME input_use_case_6_preprocessor_camp COMMAND integration/input_use_cases/6/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_7_camp COMMAND integration/input_use_cases/7/run_camp.sh)
-add_test(NAME input_use_case_7_preprocessor_camp COMMAND integration/input_use_cases/7/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_8_camp COMMAND integration/input_use_cases/8/run_camp.sh)
-add_test(NAME input_use_case_8_preprocessor_camp COMMAND integration/input_use_cases/8/run_preprocessor_camp.sh)
-add_test(NAME input_use_case_8b_camp COMMAND integration/input_use_cases/8/run_b_camp.sh)
-add_test(NAME input_use_case_8b_preprocessor_camp COMMAND integration/input_use_cases/8/run_b_preprocessor_camp.sh)
-add_test(NAME input_use_case_9_camp COMMAND integration/input_use_cases/9/run_camp.sh)
-add_test(NAME input_use_case_9_preprocessor_camp COMMAND integration/input_use_cases/9/run_preprocessor_camp.sh)
-
-################################################################################
diff --git a/test/data/config_example.json b/test/data/config_example.json
deleted file mode 100644
index e7fb9b0e..00000000
--- a/test/data/config_example.json
+++ /dev/null
@@ -1,14 +0,0 @@
-{
- "my int" : 12,
- "other props" : {
- "some time [min]" : 12,
- "a pressure [bar]" : 103.4,
- "an int" : 45
- },
- "real props" : {
- "foo" : 14.2,
- "bar" : 64.2,
- "foobar" : 920.4
- },
- "a string" : "foo"
-}
diff --git a/test/data/test_config.json b/test/data/test_config.json
deleted file mode 100644
index f10f16b8..00000000
--- a/test/data/test_config.json
+++ /dev/null
@@ -1,20 +0,0 @@
-{
- "my integer" : 12,
- "this real" : 23.4,
- "is it?" : false,
- "some time [min]" : 24.5,
- "my sub object" : {
- "sub int" : 42,
- "sub real" : 87.3,
- "a bunch of strings" : [ "bar", "foo", "barfoo" ],
- "really?" : true
- },
- "that real" : 52.3e-4,
- "another int" : 31,
- "a bunch of strings" : [ "foo", "bar", "foobar" ],
- "a string" : "foo",
- "another bunch of strings" : [ "boo", "far" ],
- "another string" : "bar",
- "is it really?" : true,
- "some pressure [atm]" : 0.94
-}
diff --git a/test/integration/input_use_cases/1/config.json b/test/integration/input_use_cases/1/config.json
deleted file mode 100644
index 59a94822..00000000
--- a/test/integration/input_use_cases/1/config.json
+++ /dev/null
@@ -1,38 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "chemical species" : {
- "N2" : { "initial value [mol m-3]" : 3.29e1 },
- "O2" : { "initial value [mol m-3]" : 8.84e0 },
- "Ar" : { "initial value [mol m-3]" : 3.92e-1 },
- "CO2" : { "initial value [mol m-3]" : 1.69e-2 },
- "O" : { "initial value [mol m-3]" : 1.0e-5 }
- },
- "environmental conditions" : {
- "temperature" : { "initial value [K]" : 298.0 },
- "pressure" : { "initial value [atm]" : 1.0 }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
-
diff --git a/test/integration/input_use_cases/1/run.sh b/test/integration/input_use_cases/1/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/1/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/1/run_preprocessor.sh b/test/integration/input_use_cases/1/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/1/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/2/config.json b/test/integration/input_use_cases/2/config.json
deleted file mode 100644
index 7a450b18..00000000
--- a/test/integration/input_use_cases/2/config.json
+++ /dev/null
@@ -1,34 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "initial.csv" : {
- "properties" : {
- "ENV.pressure" : { "units" : "atm" }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
-
diff --git a/test/integration/input_use_cases/2/run.sh b/test/integration/input_use_cases/2/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/2/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/2/run_preprocessor.sh b/test/integration/input_use_cases/2/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/2/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/3/config.json b/test/integration/input_use_cases/3/config.json
deleted file mode 100644
index cd78f244..00000000
--- a/test/integration/input_use_cases/3/config.json
+++ /dev/null
@@ -1,31 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&"
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
diff --git a/test/integration/input_use_cases/3/run.sh b/test/integration/input_use_cases/3/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/3/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/3/run_preprocessor.sh b/test/integration/input_use_cases/3/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/3/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/4/config.json b/test/integration/input_use_cases/4/config.json
deleted file mode 100644
index 7d5c6f6f..00000000
--- a/test/integration/input_use_cases/4/config.json
+++ /dev/null
@@ -1,35 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&"
- }
- },
- "photolysis" : {
- "O2_1" : { "initial value [s-1]" : 1.0e-4 },
- "O3_1" : { "initial value [s-1]" : 1.0e-5 },
- "O3_2" : { "initial value [s-1]" : 1.0e-6 }
- },
- "model components" : [
- {
- "type" : "MICM",
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
diff --git a/test/integration/input_use_cases/4/config_b.json b/test/integration/input_use_cases/4/config_b.json
deleted file mode 100644
index d9f13ea4..00000000
--- a/test/integration/input_use_cases/4/config_b.json
+++ /dev/null
@@ -1,30 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "initial_b.csv" : {
- "delimiter" : "&"
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- }
- ]
-}
diff --git a/test/integration/input_use_cases/4/run.sh b/test/integration/input_use_cases/4/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/4/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/4/run_preprocessor.sh b/test/integration/input_use_cases/4/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/4/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/5/config.json b/test/integration/input_use_cases/5/config.json
deleted file mode 100644
index b6888f54..00000000
--- a/test/integration/input_use_cases/5/config.json
+++ /dev/null
@@ -1,42 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&"
- }
- },
- "photolysis" : {
- "O2_1" : { "initial value [s-1]" : 1.0e-4 },
- "O3_1" : { "initial value [s-1]" : 1.0e-5 },
- "O3_2" : { "initial value [s-1]" : 1.0e-6 }
- },
- "evolving conditions" : {
- "emissions.csv" : { }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- }
- ]
-}
diff --git a/test/integration/input_use_cases/5/run.sh b/test/integration/input_use_cases/5/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/5/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/5/run_preprocessor.sh b/test/integration/input_use_cases/5/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/5/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/6/config.json b/test/integration/input_use_cases/6/config.json
deleted file mode 100644
index 444faa40..00000000
--- a/test/integration/input_use_cases/6/config.json
+++ /dev/null
@@ -1,60 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&"
- }
- },
- "photolysis" : {
- "O2_1" : { "initial value [s-1]" : 1.0e-4 },
- "O3_1" : { "initial value [s-1]" : 1.0e-5 },
- "O3_2" : { "initial value [s-1]" : 1.0e-6 }
- },
- "evolving conditions" : {
- "emissions.csv" : { },
- "wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr"
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
-
diff --git a/test/integration/input_use_cases/6/run.sh b/test/integration/input_use_cases/6/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/6/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/6/run_preprocessor.sh b/test/integration/input_use_cases/6/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/6/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/7/config.json b/test/integration/input_use_cases/7/config.json
deleted file mode 100644
index fd2d482e..00000000
--- a/test/integration/input_use_cases/7/config.json
+++ /dev/null
@@ -1,94 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5,
- "simulation start" : {
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&"
- }
- },
- "evolving conditions" : {
- "emissions.csv" : {
- "properties" : {
- "time.hr" : {
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- }
- }
- },
- "wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr",
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- },
- "parking_lot_photo_rates.nc" : {
- "time offset" : { "years" : 15 },
- "properties" : {
- "*" : { "MusicBox name" : "PHOT.*" },
- "time" : {
- "MusicBox name" : "time",
- "shift first entry to" : {
- "year" : 2020,
- "month" : 1,
- "day" : 1,
- "time zone" : "UTC-8"
- }
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
diff --git a/test/integration/input_use_cases/7/run.sh b/test/integration/input_use_cases/7/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/7/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/7/run_preprocessor.sh b/test/integration/input_use_cases/7/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/7/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/8/config.json b/test/integration/input_use_cases/8/config.json
deleted file mode 100644
index 7431054e..00000000
--- a/test/integration/input_use_cases/8/config.json
+++ /dev/null
@@ -1,107 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5,
- "simulation start" : {
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&",
- "properties" : {
- "CONC.O3" : { "variability" : "tethered" }
- },
- "linear combinations" : {
- "atomic oxygen" : {
- "properties" : {
- "CONC.O" : { },
- "CONC.O1D" : { }
- },
- "scale factor" : 1.2
- }
- }
- }
- },
- "evolving conditions" : {
- "emissions.csv" : {
- "properties" : {
- "time.hr" : {
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- }
- }
- },
- "wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr",
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- },
- "parking_lot_photo_rates.nc" : {
- "time offset" : { "years" : 15 },
- "properties" : {
- "*" : { "MusicBox name" : "PHOT.*" },
- "time" : {
- "MusicBox name" : "time",
- "shift first entry to" : {
- "year" : 2020,
- "month" : 1,
- "day" : 1,
- "time zone" : "UTC-8"
- }
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
diff --git a/test/integration/input_use_cases/8/config_b.json b/test/integration/input_use_cases/8/config_b.json
deleted file mode 100644
index fb8b25a1..00000000
--- a/test/integration/input_use_cases/8/config_b.json
+++ /dev/null
@@ -1,64 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [s]" : 1.0,
- "output time step [s]" : 10.0,
- "simulation length [s]" : 50.0
- },
- "initial conditions" : {
- "init_O_O1D_O3.csv" : {
- "properties" : {
- "CONC.O3" : { "variability" : "tethered" }
- },
- "linear combinations" : {
- "atomic oxygen" : {
- "properties" : {
- "CONC.O" : { },
- "CONC.O1D" : { }
- }
- }
- }
- }
- },
- "environmental conditions" : {
- "temperature" : { "initial value [K]" : 298.15 },
- "pressure" : { "initial value [atm]" : 1.0 }
- },
- "evolving conditions" : {
- "evo_N2_Ar_O2.csv" : {
- "linear combinations" : {
- "N2 Ar" : {
- "properties" : {
- "CONC.N2" : { },
- "CONC.Ar" : { }
- }
- }
- }
- },
- "emit_all.csv" : { }
- },
- "model components" : [
- {
- "type" : "MICM",
- "solve" : false,
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
diff --git a/test/integration/input_use_cases/8/run.sh b/test/integration/input_use_cases/8/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/8/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/8/run_preprocessor.sh b/test/integration/input_use_cases/8/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/8/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/integration/input_use_cases/9/config.json b/test/integration/input_use_cases/9/config.json
deleted file mode 100644
index fd2d482e..00000000
--- a/test/integration/input_use_cases/9/config.json
+++ /dev/null
@@ -1,94 +0,0 @@
-{
- "box model options" : {
- "grid" : "box",
- "chemistry time step [min]" : 5.0,
- "output time step [hr]" : 1.0,
- "simulation length [hr]" : 2.5,
- "simulation start" : {
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "initial conditions" : {
- "initial.csv" : {
- "delimiter" : "&"
- }
- },
- "evolving conditions" : {
- "emissions.csv" : {
- "properties" : {
- "time.hr" : {
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- }
- }
- },
- "wall_loss_rates_011519.txt" : {
- "delimiter" : ";",
- "time axis" : "columns",
- "properties" : {
- "simtime" : {
- "MusicBox name" : "time",
- "units" : "hr",
- "shift first entry to" :{
- "time zone" : "UTC-8",
- "year" : 2020,
- "month" : 6,
- "day" : 10,
- "hour" : 13
- }
- },
- "*" : {
- "MusicBox name" : "LOSS.*",
- "units" : "min-1"
- }
- }
- },
- "parking_lot_photo_rates.nc" : {
- "time offset" : { "years" : 15 },
- "properties" : {
- "*" : { "MusicBox name" : "PHOT.*" },
- "time" : {
- "MusicBox name" : "time",
- "shift first entry to" : {
- "year" : 2020,
- "month" : 1,
- "day" : 1,
- "time zone" : "UTC-8"
- }
- }
- }
- }
- },
- "model components" : [
- {
- "type" : "MICM",
- "override species" : {
- "M" : { "mixing ratio mol mol-1" : 1.0 }
- },
- "suppress output" : {
- "M" : { }
- },
- "solver" : {
- "type" : "Rosenbrock",
- "chemistry time step [min]" : 5.0,
- "absolute tolerance" : 1.0e-12,
- "relative tolerance" : 1.0e-4
- }
- },
- {
- "type" : "musica-emissions"
- },
- {
- "type" : "musica-loss"
- }
- ]
-}
diff --git a/test/integration/input_use_cases/9/run.sh b/test/integration/input_use_cases/9/run.sh
deleted file mode 100755
index 18504a04..00000000
--- a/test/integration/input_use_cases/9/run.sh
+++ /dev/null
@@ -1,25 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box config.json"
-comp_str="../../../../compare_results output.csv expected_output.csv 1.0e-3 1.0e-12"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if $comp_str; then
- echo PASS
- exit 0
- else
- echo unexpected results
- echo FAIL
- exit 1
- fi
-fi
diff --git a/test/integration/input_use_cases/9/run_preprocessor.sh b/test/integration/input_use_cases/9/run_preprocessor.sh
deleted file mode 100755
index 922e299e..00000000
--- a/test/integration/input_use_cases/9/run_preprocessor.sh
+++ /dev/null
@@ -1,24 +0,0 @@
-#!/bin/bash
-
-# exit on error
-set -e
-# turn on command echoing
-set -v
-# make sure that the current directory is the once where this script is
-cd ${0%/*}
-
-exec_str="../../../../music_box --preprocess-only config.json"
-exec_str2="./run_preprocessed_data.sh"
-
-if ! $exec_str; then
- echo FAIL
- exit 1
-else
- if ! $exec_str2; then
- echo FAIL
- exit 1
- else
- echo PASS
- exit 0
- fi
-fi
diff --git a/test/test_common/compare_results.c b/test/test_common/compare_results.c
deleted file mode 100644
index f9075857..00000000
--- a/test/test_common/compare_results.c
+++ /dev/null
@@ -1,78 +0,0 @@
-// Copyright (C) 2020 National Center for Atmospheric Research
-// SPDX-License-Identifier: Apache-2.0
-//
-/// \file
-/// Compares MusicBox results for equality with provided tolerances
-#include
-#include
-#include
-
-int number_of_columns( FILE *file1, FILE *file2 ) {
- int c1, c2, n_col = 1;
- while( EOF != ( c1 = fgetc( file1 ) ) &&
- EOF != ( c2 = fgetc( file2 ) ) ) {
- if( c1 != c2 ) { printf( "\n\nERROR 1\n" ); exit( EXIT_FAILURE ); }
- if( c1 == '\n' ) return n_col;
- if( c1 == ' ' ) {
- ++n_col;
- while( EOF != ( c1 = fgetc( file1 ) ) &&
- EOF != ( c2 = fgetc( file2 ) ) ) {
- if( c1 != c2 ) { printf( "\n\nERROR 2\n" ); exit( EXIT_FAILURE ); }
- if( c1 == '\n' ) return n_col;
- if( c1 != ' ' ) break;
- }
- }
- }
- exit( EXIT_FAILURE );
-}
-
-int main( const int argc, const char *argv[] ) {
-
- FILE *file1, *file2;
- double abs_tol, rel_tol;
-
- if( argc != 5 ) {
- printf( "\nUsage: ./compare_results results_file_1 results_file_2 "
- "relative_tolerance absolute_tolerance\n\n" );
- return EXIT_FAILURE;
- }
-
- file1 = fopen( argv[1], "r" );
- if( file1 == 0 ) {
- printf( "\nCannot open file '%s'\n\n", argv[1] );
- return EXIT_FAILURE;
- }
-
- file2 = fopen( argv[2], "r" );
- if( file2 == 0 ) {
- printf( "\nCannot open file '%s'\n\n", argv[2] );
- fclose( file1 );
- return EXIT_FAILURE;
- }
-
- rel_tol = strtod( argv[3], NULL );
- abs_tol = strtod( argv[4], NULL );
-
- int n_col = number_of_columns( file1, file2 );
-
- while( 1 ) {
- for( int i = 0; i < n_col; ++i ) {
- double val1, val2;
- fscanf( file1, "%lg%*c", &val1 );
- fscanf( file2, "%lg%*c", &val2 );
- if( fabs( val1 - val2 ) > abs_tol &&
- fabs( val1 - val2 ) * 2.0 / fabs( val1 + val2 ) > rel_tol ) {
- printf( "\n\ndata mismatch %lg %lg\n", val1, val2 );
- exit( EXIT_FAILURE );
- }
- }
- fscanf( file1, "\n" );
- fscanf( file2, "\n" );
- if( feof( file1 ) && feof( file2 ) ) break;
- if( feof( file1 ) || feof( file2 ) ) { printf( "\n\nERROR 3\n" ); exit( EXIT_FAILURE ); }
- }
- fclose( file1 );
- fclose( file2 );
-
- return EXIT_SUCCESS;
-}
diff --git a/test/test_common/output.F90 b/test/test_common/output.F90
deleted file mode 100644
index 0f5f46bf..00000000
--- a/test/test_common/output.F90
+++ /dev/null
@@ -1,126 +0,0 @@
-!> \file
-!> Common functions used to evaluate test output
-
-!> Common functions used to evaluate test output
-module test_common_output
-
- use musica_constants, only : musica_dk, musica_ik
- use musica_string
-
- implicit none
- private
-
- public :: scaled_property_t, conservation_check
-
- !> Maximum length of a text file line
- integer, parameter :: kMaxFileLine = 5000
-
- !> Property with scaling factor
- type :: scaled_property_t
- private
- !> Property name
- type(string_t), public :: name_
- !> Scaling factor [unitless]
- real(kind=musica_dk), public :: scale_factor_ = 1.0
- !> Index of property in file
- integer(kind=musica_ik) :: file_index_ = -1
- end type scaled_property_t
-
-contains
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
- !> Ensure that a species or set of species is conserved in a time series
- !!
- !! To check a time series in a csv file for conservation of oxygen atoms
- !! in a mechanism that includes H2O, OH, and HOOH:
- !! \code{f90}
- !! type(scaled_property_t) :: species(3)
- !! character(len=*), parameter :: file_name = 'my_time_series.csv'
- !! species(1)%name_ = "H2O"
- !! species(2)%name_ = "OH"
- !! species(3)%name_ = "HOOH"
- !! species(3)%scale_factor_ = 2.0_musica_dk
- !! call conservation_check( file_name, species )
- !! \endcode
- !!
- !! If oxygen is conserved in the time series, the subroutine will exit
- !! normally, otherwise an error will be thrown.
- !!
- subroutine conservation_check( file_name, species )
-
- use musica_assert, only : assert, almost_equal
-
- !> Time series data file
- character(len=*), intent(in) :: file_name
- !> Set of species with scaling factors to conserve
- type(scaled_property_t), intent(inout) :: species(:)
-
- character(len=kMaxFileLine) :: line
- type(string_t) :: line_str
- type(string_t), allocatable :: props(:), values(:)
- real(kind=musica_dk) :: first_val, curr_val, total_val
- integer :: io, i_prop, i_spec, time_index
- logical :: is_first_line
-
- open( unit = 10, file = file_name, action = 'READ', iostat = io )
- call assert( 163130698, io .eq. 0 )
-
- read( 10, '(a)', iostat = io ) line
- line_str = line
- call assert( 130996207, io .eq. 0 )
-
- do i_spec = 1, size( species )
- species( i_spec )%file_index_ = -1
- end do
- time_index = -1
-
- props = line_str%split( "," )
- do i_prop = 1, size( props )
- props( i_prop ) = adjustl( trim( props( i_prop )%to_char( ) ) )
- end do
-
- do i_prop = 1, size( props )
- do i_spec = 1, size( species )
- if( props( i_prop ) .eq. species( i_spec )%name_ ) then
- call assert( 235143767, species( i_spec )%file_index_ .eq. -1 )
- species( i_spec )%file_index_ = i_prop
- exit
- end if
- if( props( i_prop ) .eq. 'time' ) then
- time_index = i_prop
- end if
- end do
- end do
-
- do i_spec = 1, size( species )
- call assert( 326857179, species( i_spec )%file_index_ .gt. 0 )
- end do
- call assert( 379883726, time_index .gt. 0 )
-
- is_first_line = .true.
- read( 10, '(a)', iostat = io ) line
- do while( io .eq. 0 )
- line_str = line
- values = line_str%split( "," )
- total_val = 0.0
- do i_spec = 1, size( species )
- curr_val = values( species( i_spec )%file_index_ )
- curr_val = curr_val * species( i_spec )%scale_factor_
- total_val = total_val + curr_val
- end do
- if( is_first_line ) then
- first_val = total_val
- is_first_line = .false.
- end if
- call assert( 334766438, almost_equal( first_val, total_val ) )
- read( 10, '(a)', iostat = io ) line
- end do
-
- close( 10 )
-
- end subroutine conservation_check
-
-!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!!
-
-end module test_common_output
diff --git a/tests/__init__.py b/tests/__init__.py
new file mode 100644
index 00000000..e69de29b
diff --git a/tests/configs/analytical_config/camp_data/config.json b/tests/configs/analytical_config/camp_data/config.json
new file mode 100644
index 00000000..03622f15
--- /dev/null
+++ b/tests/configs/analytical_config/camp_data/config.json
@@ -0,0 +1 @@
+{"camp-files": ["species.json", "reactions.json"]}
\ No newline at end of file
diff --git a/tests/configs/analytical_config/camp_data/reactions.json b/tests/configs/analytical_config/camp_data/reactions.json
new file mode 100644
index 00000000..bcd7de3e
--- /dev/null
+++ b/tests/configs/analytical_config/camp_data/reactions.json
@@ -0,0 +1,49 @@
+{
+ "camp-data": [
+ {
+ "type": "MECHANISM",
+ "name": "music box interactive configuration",
+ "reactions": [
+ {
+ "type": "ARRHENIUS",
+ "A": 0.00012,
+ "B": 7,
+ "C": 75,
+ "D": 50,
+ "E": 0.5,
+ "reactants": {
+ "B": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "C": {
+ "yield": 1
+ },
+ "irr__089f1f45-4cd8-4278-83d5-d638e98e4315": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 0.004,
+ "C": 50,
+ "reactants": {
+ "A": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "B": {
+ "yield": 1
+ },
+ "irr__2a109b21-bb24-41ae-8f06-7485fd36f1a7": {
+ "yield": 1
+ }
+ }
+ }
+ ]
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/analytical_config/camp_data/species.json b/tests/configs/analytical_config/camp_data/species.json
new file mode 100644
index 00000000..0a3282b3
--- /dev/null
+++ b/tests/configs/analytical_config/camp_data/species.json
@@ -0,0 +1,24 @@
+{
+ "camp-data": [
+ {
+ "name": "A",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "B",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "C",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__089f1f45-4cd8-4278-83d5-d638e98e4315",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__2a109b21-bb24-41ae-8f06-7485fd36f1a7",
+ "type": "CHEM_SPEC"
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/analytical_config/evolving_conditions.csv b/tests/configs/analytical_config/evolving_conditions.csv
new file mode 100644
index 00000000..5c133edf
--- /dev/null
+++ b/tests/configs/analytical_config/evolving_conditions.csv
@@ -0,0 +1,2 @@
+time.s
+0
diff --git a/tests/configs/analytical_config/my_config.json b/tests/configs/analytical_config/my_config.json
new file mode 100644
index 00000000..dc10326f
--- /dev/null
+++ b/tests/configs/analytical_config/my_config.json
@@ -0,0 +1,46 @@
+
+{
+ "box model options": {
+ "grid": "box",
+ "chemistry time step [sec]": 1,
+ "output time step [sec]": 1,
+ "simulation length [sec]": 100
+ },
+ "chemical species": {
+ "A": {
+ "initial value [mol m-3]": 1
+ },
+ "B": {
+ "initial value [mol m-3]": 0
+ },
+ "C": {
+ "initial value [mol m-3]": 0
+ }
+ },
+ "environmental conditions": {
+ "pressure": {
+ "initial value [Pa]": 101253.3
+ },
+ "temperature": {
+ "initial value [K]": 272.5
+ }
+ },
+ "evolving conditions": {
+ "evolving_conditions.csv": {}
+ },
+ "initial conditions": {},
+ "model components": [
+ {
+ "type": "CAMP",
+ "configuration file": "camp_data/config.json",
+ "override species": {
+ "M": {
+ "mixing ratio mol mol-1": 1
+ }
+ },
+ "suppress output": {
+ "M": {}
+ }
+ }
+ ]
+}
diff --git a/tests/configs/chapman_config/camp_data/config.json b/tests/configs/chapman_config/camp_data/config.json
new file mode 100644
index 00000000..03622f15
--- /dev/null
+++ b/tests/configs/chapman_config/camp_data/config.json
@@ -0,0 +1 @@
+{"camp-files": ["species.json", "reactions.json"]}
\ No newline at end of file
diff --git a/tests/configs/chapman_config/camp_data/reactions.json b/tests/configs/chapman_config/camp_data/reactions.json
new file mode 100644
index 00000000..efce6be3
--- /dev/null
+++ b/tests/configs/chapman_config/camp_data/reactions.json
@@ -0,0 +1,169 @@
+{
+ "camp-data": [
+ {
+ "type": "MECHANISM",
+ "name": "music box interactive configuration",
+ "reactions": [
+ {
+ "type": "ARRHENIUS",
+ "A": 8e-12,
+ "Ea": 2.8428e-20,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "O": {
+ "qty": 1
+ },
+ "O3": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "O2": {
+ "yield": 2
+ },
+ "irr__071b97cd-d37e-41e1-9ff1-308e3179f910": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "MUSICA name": "O2_1",
+ "reactants": {
+ "O2": {}
+ },
+ "products": {
+ "O": {
+ "yield": 2
+ },
+ "irr__17773fe3-c1f6-4015-87e2-f20278517a59": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 6e-34,
+ "Ea": 0,
+ "B": -2.4,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "O": {
+ "qty": 1
+ },
+ "O2": {
+ "qty": 1
+ },
+ "M": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "O3": {
+ "yield": 1
+ },
+ "M": {
+ "yield": 1
+ },
+ "irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "MUSICA name": "O3_1",
+ "reactants": {
+ "O3": {}
+ },
+ "products": {
+ "O1D": {
+ "yield": 1
+ },
+ "O2": {
+ "yield": 1
+ },
+ "irr__427192a6-365c-4d22-9174-8ad91126afab": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 3.3e-11,
+ "Ea": -7.59e-22,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "O1D": {
+ "qty": 1
+ },
+ "O2": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "O": {
+ "yield": 1
+ },
+ "O2": {
+ "yield": 1
+ },
+ "irr__93f71f99-b360-451d-b698-cc7f7cfe061b": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 2.15e-11,
+ "Ea": -1.518e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "O1D": {
+ "qty": 1
+ },
+ "M": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "O": {
+ "yield": 1
+ },
+ "M": {
+ "yield": 1
+ },
+ "irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "MUSICA name": "O3_2",
+ "reactants": {
+ "O3": {}
+ },
+ "products": {
+ "O": {
+ "yield": 1
+ },
+ "O2": {
+ "yield": 1
+ },
+ "irr__f6bf24e9-1b52-497b-b50c-74eaccc28120": {
+ "yield": 1
+ }
+ }
+ }
+ ]
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/chapman_config/camp_data/species.json b/tests/configs/chapman_config/camp_data/species.json
new file mode 100644
index 00000000..04ba7ef8
--- /dev/null
+++ b/tests/configs/chapman_config/camp_data/species.json
@@ -0,0 +1,80 @@
+{
+ "camp-data": [
+ {"type" : "RELATIVE_TOLERANCE",
+ "value" : 1e-4
+ },
+ {
+ "name": "M",
+ "type": "CHEM_SPEC",
+ "tracer type": "THIRD_BODY"
+ },
+ {
+ "name": "Ar",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "CO2",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "H2O",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "O1D",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "O",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "O2",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "O3",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "N2",
+ "type": "CHEM_SPEC",
+ "absolute tolerance": 1e-12
+ },
+ {
+ "name": "irr__071b97cd-d37e-41e1-9ff1-308e3179f910",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__17773fe3-c1f6-4015-87e2-f20278517a59",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__1fce6ca9-960d-4ef9-9435-b5e4ef3f1534",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__427192a6-365c-4d22-9174-8ad91126afab",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__93f71f99-b360-451d-b698-cc7f7cfe061b",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__d41171b4-5f9b-4c24-9f0c-4a5bc0041ebc",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__f6bf24e9-1b52-497b-b50c-74eaccc28120",
+ "type": "CHEM_SPEC"
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/chapman_config/evolving_conditions.csv b/tests/configs/chapman_config/evolving_conditions.csv
new file mode 100644
index 00000000..799c51ac
--- /dev/null
+++ b/tests/configs/chapman_config/evolving_conditions.csv
@@ -0,0 +1,2890 @@
+time.s,ENV.pressure.Pa,ENV.temperature.K,PHOT.O2_1.s-1,PHOT.O3_1.s-1,PHOT.O3_2.s-1
+0.0,6152.049805,206.6374207,2.42e-17,6.609999999999999e-09,1.15e-05
+150.0,6152.049805,206.6374207,2.3e-18,3.9299999999999995e-09,2.0399999999999997e-07
+300.0,6152.049805,206.6374207,1.2e-18,2.1600000000000004e-09,1.11e-07
+450.0,6152.049805,206.6374207,6.03e-19,1.13e-09,5.7999999999999997e-08
+600.0,6152.049805,206.6374207,2.7e-19,5.48e-10,2.84e-08
+750.0,6152.049805,206.6374207,1.09e-19,2.4500000000000003e-10,1.37e-08
+900.0,6152.049805,206.6374207,4.0000000000000004e-20,9.96e-11,6.19e-09
+1050.0,6152.049805,206.6374207,1.38e-20,3.71e-11,2.6e-09
+1200.0,6152.049805,206.6374207,5.11e-21,1.2199999999999999e-11,1.0300000000000002e-09
+1350.0,6152.049805,206.6374207,2.33e-21,3.79e-12,3.42e-10
+1500.0,6152.049805,206.6374207,1.18e-21,1.27e-12,1.12e-10
+1650.0,6152.049805,206.6374207,5.65e-22,5.19e-13,3.3700000000000004e-11
+1800.0,6152.049805,206.6374207,1.9e-22,2.29e-13,8.65e-12
+1950.0,6152.049805,206.6374207,2.65e-23,8.82e-14,2.5000000000000003e-12
+2100.0,6152.049805,206.6374207,1.6300000000000002e-25,2e-14,7.499999999999999e-13
+2250.0,6152.049805,206.6374207,4.18e-34,2.42e-15,2.6600000000000003e-13
+2400.0,6152.049805,206.6374207,1.5899999999999998e-66,1.6599999999999999e-16,7.13e-14
+2550.0,6152.049805,206.6374207,0.0,7.2e-19,1.35e-14
+2700.0,6152.049805,206.6374207,0.0,1.06e-33,5.110000000000001e-23
+2850.0,6152.049805,206.6374207,0.0,0.0,0.0
+3000.0,6152.049805,206.6374207,0.0,0.0,0.0
+3150.0,6152.049805,206.6374207,0.0,0.0,0.0
+3300.0,6152.049805,206.6374207,0.0,0.0,0.0
+3450.0,6152.049805,206.6374207,0.0,0.0,0.0
+3600.0,6152.049805,206.6374207,0.0,0.0,0.0
+3750.0,6152.049805,206.6374207,0.0,0.0,0.0
+3900.0,6152.049805,206.6374207,0.0,0.0,0.0
+4050.0,6152.049805,206.6374207,0.0,0.0,0.0
+4200.0,6152.049805,206.6374207,0.0,0.0,0.0
+4350.0,6152.049805,206.6374207,0.0,0.0,0.0
+4500.0,6152.049805,206.6374207,0.0,0.0,0.0
+4650.0,6152.049805,206.6374207,0.0,0.0,0.0
+4800.0,6152.049805,206.6374207,0.0,0.0,0.0
+4950.0,6152.049805,206.6374207,0.0,0.0,0.0
+5100.0,6152.049805,206.6374207,0.0,0.0,0.0
+5250.0,6152.049805,206.6374207,0.0,0.0,0.0
+5400.0,6152.049805,206.6374207,0.0,0.0,0.0
+5550.0,6152.049805,206.6374207,0.0,0.0,0.0
+5700.0,6152.049805,206.6374207,0.0,0.0,0.0
+5850.0,6152.049805,206.6374207,0.0,0.0,0.0
+6000.0,6152.049805,206.6374207,0.0,0.0,0.0
+6150.0,6152.049805,206.6374207,0.0,0.0,0.0
+6300.0,6152.049805,206.6374207,0.0,0.0,0.0
+6450.0,6152.049805,206.6374207,0.0,0.0,0.0
+6600.0,6152.049805,206.6374207,0.0,0.0,0.0
+6750.0,6152.049805,206.6374207,0.0,0.0,0.0
+6900.0,6152.049805,206.6374207,0.0,0.0,0.0
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+7200.0,6152.049805,206.6374207,0.0,0.0,0.0
+7350.0,6152.049805,206.6374207,0.0,0.0,0.0
+7500.0,6152.049805,206.6374207,0.0,0.0,0.0
+7650.0,6152.049805,206.6374207,0.0,0.0,0.0
+7800.0,6152.049805,206.6374207,0.0,0.0,0.0
+7950.0,6152.049805,206.6374207,0.0,0.0,0.0
+8100.0,6152.049805,206.6374207,0.0,0.0,0.0
+8250.0,6152.049805,206.6374207,0.0,0.0,0.0
+8400.0,6152.049805,206.6374207,0.0,0.0,0.0
+8550.0,6152.049805,206.6374207,0.0,0.0,0.0
+8700.0,6152.049805,206.6374207,0.0,0.0,0.0
+8850.0,6152.049805,206.6374207,0.0,0.0,0.0
+9000.0,6152.049805,206.6374207,0.0,0.0,0.0
+9150.0,6152.049805,206.6374207,0.0,0.0,0.0
+9300.0,6152.049805,206.6374207,0.0,0.0,0.0
+9450.0,6152.049805,206.6374207,0.0,0.0,0.0
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+10200.0,6152.049805,206.6374207,0.0,0.0,0.0
+10350.0,6152.049805,206.6374207,0.0,0.0,0.0
+10500.0,6152.049805,206.6374207,0.0,0.0,0.0
+10650.0,6152.049805,206.6374207,0.0,0.0,0.0
+10800.0,6152.049805,206.6374207,0.0,0.0,0.0
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diff --git a/tests/configs/chapman_config/my_config.json b/tests/configs/chapman_config/my_config.json
new file mode 100644
index 00000000..821102c7
--- /dev/null
+++ b/tests/configs/chapman_config/my_config.json
@@ -0,0 +1,51 @@
+{
+ "box model options": {
+ "grid": "box",
+ "chemistry time step [min]": 1,
+ "output time step [sec]": 200,
+ "simulation length [day]": 5
+ },
+ "chemical species": {
+ "Ar": {
+ "initial value [mol m-3]": 0.0334
+ },
+ "CO2": {
+ "initial value [mol m-3]": 0.00146
+ },
+ "H2O": {
+ "initial value [mol m-3]": 1.19e-05
+ },
+ "O2": {
+ "initial value [mol m-3]": 0.75
+ },
+ "O3": {
+ "initial value [mol m-3]": 8.1e-06
+ }
+ },
+ "environmental conditions": {
+ "temperature": {
+ "initial value [K]": 206.6374207
+ },
+ "pressure": {
+ "initial value [Pa]": 6152.049805
+ }
+ },
+ "evolving conditions": {
+ "evolving_conditions.csv": {}
+ },
+ "initial conditions": {},
+ "model components": [
+ {
+ "type": "CAMP",
+ "configuration file": "camp_data/config.json",
+ "override species": {
+ "M": {
+ "mixing ratio mol mol-1": 1
+ }
+ },
+ "suppress output": {
+ "M": {}
+ }
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json b/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json
new file mode 100644
index 00000000..03622f15
--- /dev/null
+++ b/tests/configs/full_gas_phase_mechanism_config/camp_data/config.json
@@ -0,0 +1 @@
+{"camp-files": ["species.json", "reactions.json"]}
\ No newline at end of file
diff --git a/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json b/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json
new file mode 100644
index 00000000..7481dea4
--- /dev/null
+++ b/tests/configs/full_gas_phase_mechanism_config/camp_data/reactions.json
@@ -0,0 +1,5556 @@
+{
+ "camp-data": [
+ {
+ "type": "MECHANISM",
+ "name": "music box interactive configuration",
+ "reactions": [
+ {
+ "type": "ARRHENIUS",
+ "A": 9.5e-14,
+ "Ea": -5.3845311000000004e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "MEO2": {
+ "qty": 2
+ }
+ },
+ "products": {
+ "FORM": {
+ "yield": 1.37
+ },
+ "HO2": {
+ "yield": 0.74
+ },
+ "MEOH": {
+ "yield": 0.63
+ },
+ "irr__006fae85-6ca3-441e-b5ca-699fb48e73b6": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product",
+ "scaling factor": 1,
+ "MUSICA name": "EMIS_CO",
+ "reactants": {
+ "M": {}
+ },
+ "products": {
+ "CO": {
+ "yield": 1
+ },
+ "irr__00fb05f5-7d54-4f5f-8ca6-874993128406": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 2.47e-12,
+ "Ea": 2.8441369400000004e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "BENZENE": {
+ "qty": 1
+ },
+ "OH": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "OH": {
+ "yield": 1
+ },
+ "BENZRO2": {
+ "yield": 0.764
+ },
+ "irr__02066a44-7669-427c-8153-c77676471a76": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "scaling factor": 1,
+ "MUSICA name": "PAN",
+ "reactants": {
+ "PAN": {}
+ },
+ "products": {
+ "C2O3": {
+ "yield": 1
+ },
+ "NO2": {
+ "yield": 1
+ },
+ "irr__0a3a2257-1c52-4891-87ce-a1722775c463": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 7.5e-13,
+ "Ea": -9.664543000000001e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "XO2N": {
+ "qty": 1
+ },
+ "HO2": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "ROOH": {
+ "yield": 1
+ },
+ "irr__0cd6127d-9c41-423b-83c1-6f4db4dfa8c7": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product",
+ "scaling factor": 1,
+ "MUSICA name": "EMIS_IOLE",
+ "reactants": {
+ "M": {}
+ },
+ "products": {
+ "IOLE": {
+ "yield": 1
+ },
+ "irr__0f7a60b1-71fb-4657-84fc-bb7c194dce55": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 6.6e-12,
+ "Ea": 1.71200476e-20,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "CL": {
+ "qty": 1
+ },
+ "CH4": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "HCL": {
+ "yield": 1
+ },
+ "MEO2": {
+ "yield": 1
+ },
+ "irr__0fad4851-21af-4141-95bd-5918f248a913": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "scaling factor": 1,
+ "MUSICA name": "NO3->NO",
+ "reactants": {
+ "NO3": {}
+ },
+ "products": {
+ "NO": {
+ "yield": 1
+ },
+ "irr__0fecd0a3-a163-4803-a118-a1d79de3bea7": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "scaling factor": 1,
+ "MUSICA name": "MEPX",
+ "reactants": {
+ "MEPX": {}
+ },
+ "products": {
+ "FORM": {
+ "yield": 1
+ },
+ "HO2": {
+ "yield": 1
+ },
+ "OH": {
+ "yield": 1
+ },
+ "irr__10030637-cfcf-4f1b-8c47-5a623f09f249": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 8.1e-13,
+ "Ea": 0,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "PAR": {
+ "qty": 1
+ },
+ "OH": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "XO2": {
+ "yield": 0.87
+ },
+ "XO2N": {
+ "yield": 0.13
+ },
+ "HO2": {
+ "yield": 0.11
+ },
+ "ALD2": {
+ "yield": 0.06
+ },
+ "PAR": {
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+ {
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+ "A": 2.9e-12,
+ "Ea": -6.903245e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "CXO3": {
+ "qty": 2
+ }
+ },
+ "products": {
+ "ALD2": {
+ "yield": 2
+ },
+ "XO2": {
+ "yield": 2
+ },
+ "HO2": {
+ "yield": 2
+ },
+ "irr__f20747f1-2db6-4e68-95a9-5db0034b5ab8": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "scaling factor": 1,
+ "MUSICA name": "PACD",
+ "reactants": {
+ "PACD": {}
+ },
+ "products": {
+ "MEO2": {
+ "yield": 1
+ },
+ "OH": {
+ "yield": 1
+ },
+ "irr__f3a1a083-1d34-4dc9-8b3f-688811a57f0f": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 1.9e-13,
+ "Ea": -1.7948437e-20,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "BENZRO2": {
+ "qty": 1
+ },
+ "HO2": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "HO2": {
+ "yield": 1
+ },
+ "irr__f51d06ad-cc02-4e39-8d86-0a59e542a06d": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 1e-17,
+ "Ea": 0,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "NO3": {
+ "qty": 1
+ },
+ "O3": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "NO2": {
+ "yield": 1
+ },
+ "irr__f710bc4b-f8c7-4c5a-97ba-0b597d4a7e3c": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 5.5e-12,
+ "Ea": 2.761298e-20,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "OH": {
+ "qty": 1
+ },
+ "H2": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "HO2": {
+ "yield": 1
+ },
+ "irr__f79c6c0a-e963-4ee1-9d47-cbf2d9d8bcc3": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 6.8e-14,
+ "Ea": 0,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "XO2N": {
+ "qty": 2
+ }
+ },
+ "products": {
+ "irr__faaa7eaf-d07f-4fcc-8e00-f89735912cbf": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "__note": "This reaction is being run in CAMP as a photolysis reaction in order to be able to include the irr product",
+ "scaling factor": 1,
+ "MUSICA name": "EMIS_ETH",
+ "reactants": {
+ "M": {}
+ },
+ "products": {
+ "ETH": {
+ "yield": 1
+ },
+ "irr__fbba5e2e-01ac-4ab8-be36-50a2e8574df7": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "scaling factor": 1,
+ "MUSICA name": "NO2",
+ "reactants": {
+ "NO2": {}
+ },
+ "products": {
+ "NO": {
+ "yield": 1
+ },
+ "O": {
+ "yield": 1
+ },
+ "irr__fc624b98-4b06-4beb-b776-b3c4d029586a": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 3.5e-12,
+ "Ea": -3.4516225e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "HO2": {
+ "qty": 1
+ },
+ "NO": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "OH": {
+ "yield": 1
+ },
+ "NO2": {
+ "yield": 1
+ },
+ "irr__fd21ef50-57d3-4104-a6be-77855c7e4db1": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 1.8e-11,
+ "Ea": 5.3845311000000004e-21,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "OH": {
+ "qty": 1
+ },
+ "HONO": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "NO2": {
+ "yield": 1
+ },
+ "irr__fde912e5-1d29-4b34-a55a-6019ccc1ce46": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 4.4e-13,
+ "Ea": -1.4772944300000002e-20,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "C2O3": {
+ "qty": 1
+ },
+ "XO2": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "MEO2": {
+ "yield": 0.9
+ },
+ "AACD": {
+ "yield": 0.1
+ },
+ "irr__fe562544-0597-45b4-b017-4387ca63c307": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "scaling factor": 1,
+ "MUSICA name": "NO3->NO2",
+ "reactants": {
+ "NO3": {}
+ },
+ "products": {
+ "NO2": {
+ "yield": 1
+ },
+ "O": {
+ "yield": 1
+ },
+ "irr__fe7525ed-df0a-4259-86d0-e2f5c71693d0": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 3.36e-11,
+ "Ea": 0,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "OH": {
+ "qty": 1
+ },
+ "ISPD": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "PAR": {
+ "yield": 1.565
+ },
+ "FORM": {
+ "yield": 0.167
+ },
+ "XO2": {
+ "yield": 0.713
+ },
+ "HO2": {
+ "yield": 0.503
+ },
+ "CO": {
+ "yield": 0.334
+ },
+ "MGLY": {
+ "yield": 0.168
+ },
+ "ALD2": {
+ "yield": 0.252
+ },
+ "C2O3": {
+ "yield": 0.21
+ },
+ "CXO3": {
+ "yield": 0.25
+ },
+ "ALDX": {
+ "yield": 0.12
+ },
+ "irr__fedaef0e-6bbf-4a43-9c6d-eaf26be5264f": {
+ "yield": 1
+ }
+ }
+ },
+ {
+ "type": "ARRHENIUS",
+ "A": 1.97e-10,
+ "Ea": 0,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "reactants": {
+ "SESQ": {
+ "qty": 1
+ },
+ "OH": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "OH": {
+ "yield": 1
+ },
+ "irr__ffd06e58-18ef-4935-b6da-ae9a4a54ee08": {
+ "yield": 1
+ }
+ }
+ }
+ ]
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json b/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json
new file mode 100644
index 00000000..c7100d14
--- /dev/null
+++ b/tests/configs/full_gas_phase_mechanism_config/camp_data/species.json
@@ -0,0 +1 @@
+{"camp-data": [{"name": "AACD", "type": "CHEM_SPEC"}, {"name": "ALD2", "type": "CHEM_SPEC"}, {"name": "ALDX", "type": "CHEM_SPEC"}, {"name": "BENZENE", "type": "CHEM_SPEC"}, {"name": "BENZRO2", "type": "CHEM_SPEC"}, {"name": "C2O3", "type": "CHEM_SPEC"}, {"name": "CH4", "type": "CHEM_SPEC"}, {"name": "CL", "type": "CHEM_SPEC"}, {"name": "CL2", "type": "CHEM_SPEC"}, {"name": "CLO", "type": "CHEM_SPEC"}, {"name": "CO", "type": "CHEM_SPEC"}, {"name": "CRES", "type": "CHEM_SPEC"}, {"name": "CRO", "type": "CHEM_SPEC"}, {"name": "CXO3", "type": "CHEM_SPEC"}, {"name": "ETH", "type": "CHEM_SPEC"}, {"name": "ETHA", "type": "CHEM_SPEC"}, {"name": "ETOH", "type": "CHEM_SPEC"}, {"name": "FACD", "type": "CHEM_SPEC"}, {"name": "FMCL", "type": "CHEM_SPEC"}, {"name": "FORM", "type": "CHEM_SPEC"}, {"name": "H2", "type": "CHEM_SPEC"}, {"name": "H2O", "type": "CHEM_SPEC"}, {"name": "H2O2", "type": "CHEM_SPEC"}, {"name": "HCL", "type": "CHEM_SPEC"}, {"name": "HCO3", "type": "CHEM_SPEC"}, {"name": "HNO3", "type": "CHEM_SPEC"}, {"name": "HO2", "type": "CHEM_SPEC"}, {"name": "HOCL", "type": "CHEM_SPEC"}, {"name": "HONO", "type": "CHEM_SPEC"}, {"name": "IOLE", "type": "CHEM_SPEC"}, {"name": "ISOP", "type": "CHEM_SPEC"}, {"name": "ISPD", "type": "CHEM_SPEC"}, {"name": "M", "type": "CHEM_SPEC", "tracer type": "THIRD_BODY"}, {"name": "MEO2", "type": "CHEM_SPEC"}, {"name": "MEOH", "type": "CHEM_SPEC"}, {"name": "MEPX", "type": "CHEM_SPEC"}, {"name": "MGLY", "type": "CHEM_SPEC"}, {"name": "N2O5", "type": "CHEM_SPEC"}, {"name": "NO", "type": "CHEM_SPEC"}, {"name": "NO2", "type": "CHEM_SPEC"}, {"name": "NO3", "type": "CHEM_SPEC"}, {"name": "NTR", "type": "CHEM_SPEC"}, {"name": "O", "type": "CHEM_SPEC"}, {"name": "O1D", "type": "CHEM_SPEC"}, {"name": "O3", "type": "CHEM_SPEC"}, {"name": "OH", "type": "CHEM_SPEC"}, {"name": "O2", "type": "CHEM_SPEC"}, {"name": "OLE", "type": "CHEM_SPEC"}, {"name": "OPEN", "type": "CHEM_SPEC"}, {"name": "PACD", "type": "CHEM_SPEC"}, {"name": "PAN", "type": "CHEM_SPEC"}, {"name": "PANX", "type": "CHEM_SPEC"}, {"name": "PAR", "type": "CHEM_SPEC"}, {"name": "PNA", "type": "CHEM_SPEC"}, {"name": "ROOH", "type": "CHEM_SPEC"}, {"name": "ROR", "type": "CHEM_SPEC"}, {"name": "SESQ", "type": "CHEM_SPEC"}, {"name": "SO2", "type": "CHEM_SPEC"}, {"name": "SULF", "type": "CHEM_SPEC"}, {"name": "TERP", "type": "CHEM_SPEC"}, {"name": "TO2", "type": "CHEM_SPEC"}, {"name": "TOL", "type": "CHEM_SPEC"}, {"name": "TOLRO2", "type": "CHEM_SPEC"}, {"name": "XO2", "type": "CHEM_SPEC"}, {"name": "XO2N", "type": "CHEM_SPEC"}, {"name": "XYL", "type": "CHEM_SPEC"}, {"name": "XYLRO2", "type": "CHEM_SPEC"}, {"name": "irr__006fae85-6ca3-441e-b5ca-699fb48e73b6", "type": "CHEM_SPEC"}, {"name": "irr__00fb05f5-7d54-4f5f-8ca6-874993128406", "type": "CHEM_SPEC"}, {"name": "irr__02066a44-7669-427c-8153-c77676471a76", "type": "CHEM_SPEC"}, {"name": "irr__0a3a2257-1c52-4891-87ce-a1722775c463", "type": "CHEM_SPEC"}, {"name": "irr__0cd6127d-9c41-423b-83c1-6f4db4dfa8c7", "type": "CHEM_SPEC"}, {"name": "irr__0f7a60b1-71fb-4657-84fc-bb7c194dce55", "type": "CHEM_SPEC"}, {"name": "irr__0fad4851-21af-4141-95bd-5918f248a913", "type": "CHEM_SPEC"}, {"name": "irr__0fecd0a3-a163-4803-a118-a1d79de3bea7", "type": "CHEM_SPEC"}, {"name": "irr__10030637-cfcf-4f1b-8c47-5a623f09f249", "type": "CHEM_SPEC"}, {"name": "irr__1064fd2c-6d83-4800-a8b8-e2a75da65480", "type": "CHEM_SPEC"}, {"name": "irr__13094840-1272-4520-b74d-359b0ed12500", "type": "CHEM_SPEC"}, {"name": "irr__13a39ce8-c0f8-44fc-baa1-c759072fd2eb", "type": "CHEM_SPEC"}, {"name": "irr__14368f03-9d0d-4910-88f6-75aaae974e09", "type": "CHEM_SPEC"}, {"name": "irr__143c2c64-1961-4574-bae4-2caef1aab620", "type": "CHEM_SPEC"}, {"name": "irr__151104e4-7289-4749-8382-b6c13a2ef534", "type": "CHEM_SPEC"}, {"name": "irr__156c4662-3f0a-488c-8cd0-1ddb353c06c7", "type": "CHEM_SPEC"}, {"name": "irr__16f155cb-dbf4-4970-8a81-2e88387f27c9", "type": "CHEM_SPEC"}, {"name": "irr__170cddf2-6458-47b5-9943-6a62884dd845", "type": "CHEM_SPEC"}, {"name": "irr__17a1369a-4bdf-4fc4-a430-cd11d9765047", "type": "CHEM_SPEC"}, {"name": "irr__17d76896-a54d-461b-bb94-22cdd8932b80", "type": "CHEM_SPEC"}, {"name": "irr__1928d0d7-676d-40b0-8e45-67e9c26ae3e7", "type": "CHEM_SPEC"}, {"name": "irr__1b61e0a5-a853-401f-9b46-84de3a1a450f", "type": "CHEM_SPEC"}, {"name": "irr__1d3a343d-9efd-4470-aac9-b1c93ea8db2b", "type": "CHEM_SPEC"}, {"name": "irr__1f9cfc17-4fb5-4f54-8fa1-88b0f6248a08", "type": "CHEM_SPEC"}, {"name": "irr__208a7bf6-805b-4c60-8f69-c008f4563886", "type": "CHEM_SPEC"}, {"name": "irr__21ca8d3c-29c5-45fe-9adf-131e654059b6", "type": "CHEM_SPEC"}, {"name": "irr__23bb723d-14ef-497a-94e0-7818803d790e", "type": "CHEM_SPEC"}, {"name": "irr__2404625e-b5ac-49c0-88c2-743910347af8", "type": "CHEM_SPEC"}, {"name": "irr__240e3efd-6654-4465-b65a-a3e32790bdca", "type": "CHEM_SPEC"}, {"name": "irr__2ca182aa-956b-4fb5-b80b-7ea2ec7a78f4", "type": "CHEM_SPEC"}, {"name": "irr__2db80aac-2d28-40e9-ab16-3a9e7817fc09", "type": "CHEM_SPEC"}, {"name": "irr__2f12f88e-2a3b-49d5-8cfa-7b790fd89c91", "type": "CHEM_SPEC"}, {"name": "irr__30427b83-6d22-423c-845d-a6e0ad137fa9", "type": "CHEM_SPEC"}, {"name": "irr__3228bc98-9fa2-4b97-842f-622404b960cb", "type": "CHEM_SPEC"}, {"name": "irr__32da08a3-97e2-44e2-ac67-80044ee3a204", "type": "CHEM_SPEC"}, {"name": "irr__3867d370-c6d5-4fac-bfc2-73cc19e1881c", "type": "CHEM_SPEC"}, {"name": "irr__3a39ff34-0d8a-4e0e-9f92-9ae100df2ad5", "type": "CHEM_SPEC"}, {"name": "irr__3bf107d4-87f6-4e55-91d7-532873e789e6", "type": "CHEM_SPEC"}, {"name": "irr__3c41da92-2ed3-4be0-9e32-08509612b3d5", "type": "CHEM_SPEC"}, {"name": "irr__3cac48c4-0edc-4173-b4a9-0cff64a5aaa7", "type": "CHEM_SPEC"}, {"name": "irr__3df43fee-970d-4515-a229-6a85f1228c14", "type": "CHEM_SPEC"}, {"name": "irr__3f95bd2f-34ff-4373-b489-d9513ffab77d", "type": "CHEM_SPEC"}, {"name": "irr__3fa6a4a7-57e9-40e5-8ba2-958d16d9ec97", "type": "CHEM_SPEC"}, {"name": "irr__3fb7717b-b3c5-4551-b0dd-5a72c643ef84", "type": "CHEM_SPEC"}, {"name": "irr__3ffc3d11-1254-404c-a265-605307b7d6c0", "type": "CHEM_SPEC"}, {"name": "irr__40ce986b-7956-46ca-b9f7-7c1b5d66a358", "type": "CHEM_SPEC"}, {"name": "irr__41f5e6b1-862b-4c41-b05e-167cfcece967", "type": "CHEM_SPEC"}, {"name": "irr__4243961f-b2d8-4fa9-bfc6-11139865d8eb", "type": "CHEM_SPEC"}, {"name": "irr__444fd6ff-1220-46a8-8638-fc6289fcd83e", "type": "CHEM_SPEC"}, {"name": "irr__4450e7de-304a-4441-bcc6-f8e21490bd2e", "type": "CHEM_SPEC"}, {"name": "irr__45ace68c-26fc-46da-9afd-3aa8b3011f39", "type": "CHEM_SPEC"}, {"name": "irr__46aa9cd8-2b24-4eb6-9823-cdaa9afb9058", "type": "CHEM_SPEC"}, {"name": "irr__4a7ab4b0-fb7f-480e-a1e2-fae81a4250b8", "type": "CHEM_SPEC"}, {"name": "irr__4b10e619-7d24-4d6a-84b1-a8a0d317cb46", "type": "CHEM_SPEC"}, {"name": "irr__4c035e22-b869-4a91-bf91-209756e95e6f", "type": "CHEM_SPEC"}, {"name": "irr__4d318dda-55bf-491a-961d-c36456d85e93", "type": "CHEM_SPEC"}, {"name": "irr__4d375f03-6aa3-47bb-b0f3-cab7729196da", "type": "CHEM_SPEC"}, {"name": "irr__4d5f0c65-bef1-4423-b9a1-2f70a90a90b9", "type": "CHEM_SPEC"}, {"name": "irr__4e44425d-b066-4c1f-8ec1-b0c7543d3ebe", "type": "CHEM_SPEC"}, {"name": "irr__4fc8da9e-66e1-44a4-b8ae-fd58f095c4e8", "type": "CHEM_SPEC"}, {"name": "irr__511fb938-7e59-43f1-8ea3-bbfd84ac2c73", "type": "CHEM_SPEC"}, {"name": "irr__5208e9ad-a060-4487-bda9-2ad1567f7fbf", "type": "CHEM_SPEC"}, {"name": "irr__539cb9b4-ed94-48a7-b0fa-dba40d76907e", "type": "CHEM_SPEC"}, {"name": "irr__55c7b04a-6213-420f-a24e-baec9da466dd", "type": "CHEM_SPEC"}, {"name": "irr__56f6db3b-c859-4d24-a90e-666234177408", "type": "CHEM_SPEC"}, {"name": "irr__5729e64f-762c-4a1d-a0e5-951b77dd1e26", "type": "CHEM_SPEC"}, {"name": "irr__5b728ce1-81fb-46e0-9377-94ff9af66065", "type": "CHEM_SPEC"}, {"name": "irr__5db0dab6-2d85-4ebf-8069-61beaed22fb8", "type": "CHEM_SPEC"}, {"name": "irr__5e799ac8-4df0-4f2f-a8b7-3e24ebde8cdf", "type": "CHEM_SPEC"}, {"name": "irr__61d8015a-6344-410b-8f22-3dc20cf18dd0", "type": 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diff --git a/tests/configs/full_gas_phase_mechanism_config/initial_conditions.csv b/tests/configs/full_gas_phase_mechanism_config/initial_conditions.csv
new file mode 100644
index 00000000..fc5193ae
--- /dev/null
+++ b/tests/configs/full_gas_phase_mechanism_config/initial_conditions.csv
@@ -0,0 +1,2 @@
+PHOT.EMIS_NO.s-1,PHOT.EMIS_NO2.s-1,PHOT.EMIS_CO.s-1,PHOT.EMIS_SO2.s-1,PHOT.EMIS_FORM.s-1,PHOT.EMIS_MEOH.s-1,PHOT.EMIS_ALD2.s-1,PHOT.EMIS_PAR.s-1,PHOT.EMIS_ETH.s-1,PHOT.EMIS_OLE.s-1,PHOT.EMIS_IOLE.s-1,PHOT.EMIS_TOL.s-1,PHOT.EMIS_XYL.s-1,PHOT.EMIS_ISOP.s-1,PHOT.NO2.s-1,PHOT.O3->O1D.s-1,PHOT.O3->O3P.s-1,PHOT.NO3->NO2.s-1,PHOT.NO3->NO.s-1,PHOT.HONO.s-1,PHOT.H2O2.s-1,PHOT.PNA.s-1,PHOT.HNO3.s-1,PHOT.NTR.s-1,PHOT.ROOH.s-1,PHOT.MEPX.s-1,PHOT.FORM->HO2.s-1,PHOT.FORM->CO.s-1,PHOT.ALD2.s-1,PHOT.PACD.s-1,PHOT.ALDX.s-1,PHOT.OPEN.s-1,PHOT.MGLY.s-1,PHOT.ISPD.s-1
+1.44e-10,7.56e-12,1.9600000000000003e-09,1.06e-09,1.02e-11,5.920000000000001e-13,4.25e-12,4.27e-10,4.62e-11,1.49e-11,1.49e-11,1.53e-11,1.4e-11,6.03e-12,0.00477,2.26e-06,0.00025299999999999997,0.11699999999999999,0.0144,0.000918,2.59e-06,1.89e-06,8.61e-08,4.77e-07,1.81e-06,1.81e-06,7.93e-06,2.2e-05,2.2e-06,1.81e-06,2.2e-06,0.0006450000000000001,7.64e-05,1.98e-09
diff --git a/tests/configs/full_gas_phase_mechanism_config/my_config.json b/tests/configs/full_gas_phase_mechanism_config/my_config.json
new file mode 100644
index 00000000..1fd918d7
--- /dev/null
+++ b/tests/configs/full_gas_phase_mechanism_config/my_config.json
@@ -0,0 +1,119 @@
+{
+ "box model options": {
+ "grid": "box",
+ "chemistry time step [min]": 1,
+ "output time step [min]": 1,
+ "simulation length [hr]": 3
+ },
+ "chemical species": {
+ "NO": {
+ "initial value [mol m-3]": 4.1e-09
+ },
+ "NO2": {
+ "initial value [mol m-3]": 4.1e-08
+ },
+ "HNO3": {
+ "initial value [mol m-3]": 4.1e-08
+ },
+ "O3": {
+ "initial value [mol m-3]": 2e-06
+ },
+ "H2O2": {
+ "initial value [mol m-3]": 4.5e-08
+ },
+ "CO": {
+ "initial value [mol m-3]": 8.6e-06
+ },
+ "SO2": {
+ "initial value [mol m-3]": 3.3e-08
+ },
+ "HCL": {
+ "initial value [mol m-3]": 2.9e-08
+ },
+ "CH4": {
+ "initial value [mol m-3]": 9e-05
+ },
+ "ETHA": {
+ "initial value [mol m-3]": 4.1e-08
+ },
+ "FORM": {
+ "initial value [mol m-3]": 4.9e-08
+ },
+ "MEOH": {
+ "initial value [mol m-3]": 4.9e-09
+ },
+ "MEPX": {
+ "initial value [mol m-3]": 2e-08
+ },
+ "ALD2": {
+ "initial value [mol m-3]": 4.1e-08
+ },
+ "PAR": {
+ "initial value [mol m-3]": 8.2e-08
+ },
+ "ETH": {
+ "initial value [mol m-3]": 8.2e-09
+ },
+ "OLE": {
+ "initial value [mol m-3]": 9.4e-10
+ },
+ "IOLE": {
+ "initial value [mol m-3]": 1.3e-11
+ },
+ "TOL": {
+ "initial value [mol m-3]": 4.1e-09
+ },
+ "XYL": {
+ "initial value [mol m-3]": 4.1e-09
+ },
+ "NTR": {
+ "initial value [mol m-3]": 4.1e-09
+ },
+ "PAN": {
+ "initial value [mol m-3]": 3.3e-08
+ },
+ "AACD": {
+ "initial value [mol m-3]": 8.2e-09
+ },
+ "ROOH": {
+ "initial value [mol m-3]": 1e-09
+ },
+ "ISOP": {
+ "initial value [mol m-3]": 2e-07
+ },
+ "O2": {
+ "initial value [mol m-3]": 8.56
+ },
+ "H2": {
+ "initial value [mol m-3]": 2.3e-05
+ },
+ "H2O": {
+ "initial value [mol m-3]": 0.128
+ }
+ },
+ "environmental conditions": {
+ "temperature": {
+ "initial value [K]": 298.15
+ },
+ "pressure": {
+ "initial value [Pa]": 101325
+ }
+ },
+ "initial conditions": {
+ "initial_conditions.csv": {}
+ },
+ "model components": [
+ {
+ "type": "CAMP",
+ "configuration file": "camp_data/config.json",
+ "override species": {
+ "M": {
+ "mixing ratio mol mol-1": 1
+ }
+ },
+ "suppress output": {
+ "M": {}
+ }
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/wall_loss_config/camp_data/config.json b/tests/configs/wall_loss_config/camp_data/config.json
new file mode 100644
index 00000000..59ac630a
--- /dev/null
+++ b/tests/configs/wall_loss_config/camp_data/config.json
@@ -0,0 +1,6 @@
+{
+ "camp-files": [
+ "species.json",
+ "reactions.json"
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/wall_loss_config/camp_data/reactions.json b/tests/configs/wall_loss_config/camp_data/reactions.json
new file mode 100644
index 00000000..100a53d2
--- /dev/null
+++ b/tests/configs/wall_loss_config/camp_data/reactions.json
@@ -0,0 +1,63 @@
+{
+ "camp-data": [
+ {
+ "name": "music box interactive configuration",
+ "type": "MECHANISM",
+ "reactions": [
+ {
+ "type": "PHOTOLYSIS",
+ "reactants": {
+ "SOA2": {}
+ },
+ "products": {
+ "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da": {
+ "yield": 1
+ }
+ },
+ "MUSICA name": "LOSS_SOA2 wall loss",
+ "scaling factor": 1
+ },
+ {
+ "type": "PHOTOLYSIS",
+ "reactants": {
+ "SOA1": {}
+ },
+ "products": {
+ "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5": {
+ "yield": 1
+ }
+ },
+ "MUSICA name": "LOSS_SOA1 wall loss",
+ "scaling factor": 1
+ },
+ {
+ "type": "ARRHENIUS",
+ "reactants": {
+ "O3": {
+ "qty": 1
+ },
+ "a-pinene": {
+ "qty": 1
+ }
+ },
+ "products": {
+ "SOA1": {
+ "yield": 0.18
+ },
+ "SOA2": {
+ "yield": 0.09
+ },
+ "irr__d726e081-c0f1-4649-8947-4919aefd6ac8": {
+ "yield": 1
+ }
+ },
+ "A": 8.8e-17,
+ "B": 0,
+ "D": 300,
+ "E": 0,
+ "Ea": 0
+ }
+ ]
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/wall_loss_config/camp_data/species.json b/tests/configs/wall_loss_config/camp_data/species.json
new file mode 100644
index 00000000..a93a0048
--- /dev/null
+++ b/tests/configs/wall_loss_config/camp_data/species.json
@@ -0,0 +1,40 @@
+{
+ "camp-data": [
+ {
+ "type": "RELATIVE_TOLERANCE",
+ "value": 0.0001
+ },
+ {
+ "name": "M",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "a-pinene",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "O3",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "SOA1",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "SOA2",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5",
+ "type": "CHEM_SPEC"
+ },
+ {
+ "name": "irr__d726e081-c0f1-4649-8947-4919aefd6ac8",
+ "type": "CHEM_SPEC"
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/configs/wall_loss_config/evolving_conditions.csv b/tests/configs/wall_loss_config/evolving_conditions.csv
new file mode 100644
index 00000000..d3f5a12f
--- /dev/null
+++ b/tests/configs/wall_loss_config/evolving_conditions.csv
@@ -0,0 +1 @@
+
diff --git a/tests/configs/wall_loss_config/initial_conditions.csv b/tests/configs/wall_loss_config/initial_conditions.csv
new file mode 100644
index 00000000..596dc4e9
--- /dev/null
+++ b/tests/configs/wall_loss_config/initial_conditions.csv
@@ -0,0 +1,2 @@
+PHOT.LOSS_SOA1 wall loss.s-1,PHOT.LOSS_SOA2 wall loss.s-1
+0.01,0.05
diff --git a/tests/configs/wall_loss_config/my_config.json b/tests/configs/wall_loss_config/my_config.json
new file mode 100644
index 00000000..e431ca7d
--- /dev/null
+++ b/tests/configs/wall_loss_config/my_config.json
@@ -0,0 +1,62 @@
+{
+ "box model options": {
+ "grid": "box",
+ "chemistry time step [sec]": 1.0,
+ "output time step [sec]": 1.0,
+ "simulation length [sec]": 3600.0
+ },
+ "chemical species": {
+ "a-pinene": {
+ "initial value [mol m-3]": 8e-08
+ },
+ "O3": {
+ "initial value [mol m-3]": 2e-05
+ },
+ "M": {
+ "initial value [mol m-3]": 0
+ },
+ "SOA1": {
+ "initial value [mol m-3]": 0
+ },
+ "SOA2": {
+ "initial value [mol m-3]": 0
+ },
+ "irr__3fddcf85-062e-4a73-be2c-8f3bbe3af3da": {
+ "initial value [mol m-3]": 0
+ },
+ "irr__49b12001-dc96-4a05-9715-e3cd05cb37d5": {
+ "initial value [mol m-3]": 0
+ },
+ "irr__d726e081-c0f1-4649-8947-4919aefd6ac8": {
+ "initial value [mol m-3]": 0
+ }
+ },
+ "environmental conditions": {
+ "pressure": {
+ "initial value [Pa]": 101325.0
+ },
+ "temperature": {
+ "initial value [K]": 298.15
+ }
+ },
+ "evolving conditions": {
+ "evolving_conditions.csv": {}
+ },
+ "initial conditions": {
+ "initial_conditions.csv": {}
+ },
+ "model components": [
+ {
+ "type": "CAMP",
+ "configuration file": "camp_data/config.json",
+ "override species": {
+ "M": {
+ "mixing ratio mol mol-1": 1
+ }
+ },
+ "suppress output": {
+ "M": {}
+ }
+ }
+ ]
+}
\ No newline at end of file
diff --git a/tests/expected_results/chapman_test.csv b/tests/expected_results/chapman_test.csv
new file mode 100644
index 00000000..fbaee920
--- /dev/null
+++ b/tests/expected_results/chapman_test.csv
@@ -0,0 +1,2162 @@
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diff --git a/tests/expected_results/full_gas_phase_mechanism.csv b/tests/expected_results/full_gas_phase_mechanism.csv
new file mode 100644
index 00000000..7cfe561c
--- /dev/null
+++ b/tests/expected_results/full_gas_phase_mechanism.csv
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diff --git a/tests/expected_results/wall_loss_test.csv b/tests/expected_results/wall_loss_test.csv
new file mode 100644
index 00000000..ed989cea
--- /dev/null
+++ b/tests/expected_results/wall_loss_test.csv
@@ -0,0 +1,3602 @@
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diff --git a/test/integration/input_use_cases/1/camp_data/config.json b/tests/integration/input_use_cases/1/camp_data/config.json
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rename to tests/integration/input_use_cases/6/initial.csv
diff --git a/test/integration/input_use_cases/6/run_camp.sh b/tests/integration/input_use_cases/6/run_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/6/run_camp.sh
rename to tests/integration/input_use_cases/6/run_camp.sh
diff --git a/test/integration/input_use_cases/6/run_preprocessed_data.sh b/tests/integration/input_use_cases/6/run_preprocessed_data.sh
similarity index 100%
rename from test/integration/input_use_cases/6/run_preprocessed_data.sh
rename to tests/integration/input_use_cases/6/run_preprocessed_data.sh
diff --git a/test/integration/input_use_cases/6/run_preprocessed_data_camp.sh b/tests/integration/input_use_cases/6/run_preprocessed_data_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/6/run_preprocessed_data_camp.sh
rename to tests/integration/input_use_cases/6/run_preprocessed_data_camp.sh
diff --git a/test/integration/input_use_cases/6/run_preprocessor_camp.sh b/tests/integration/input_use_cases/6/run_preprocessor_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/6/run_preprocessor_camp.sh
rename to tests/integration/input_use_cases/6/run_preprocessor_camp.sh
diff --git a/test/integration/input_use_cases/6/wall_loss_rates_011519.txt b/tests/integration/input_use_cases/6/wall_loss_rates_011519.txt
similarity index 100%
rename from test/integration/input_use_cases/6/wall_loss_rates_011519.txt
rename to tests/integration/input_use_cases/6/wall_loss_rates_011519.txt
diff --git a/test/integration/input_use_cases/7/camp_data/config.json b/tests/integration/input_use_cases/7/camp_data/config.json
similarity index 100%
rename from test/integration/input_use_cases/7/camp_data/config.json
rename to tests/integration/input_use_cases/7/camp_data/config.json
diff --git a/test/integration/input_use_cases/7/camp_data/mechanism.json b/tests/integration/input_use_cases/7/camp_data/mechanism.json
similarity index 100%
rename from test/integration/input_use_cases/7/camp_data/mechanism.json
rename to tests/integration/input_use_cases/7/camp_data/mechanism.json
diff --git a/test/integration/input_use_cases/7/camp_data/species.json b/tests/integration/input_use_cases/7/camp_data/species.json
similarity index 100%
rename from test/integration/input_use_cases/7/camp_data/species.json
rename to tests/integration/input_use_cases/7/camp_data/species.json
diff --git a/test/integration/input_use_cases/7/config_camp.json b/tests/integration/input_use_cases/7/config_camp.json
similarity index 100%
rename from test/integration/input_use_cases/7/config_camp.json
rename to tests/integration/input_use_cases/7/config_camp.json
diff --git a/test/integration/input_use_cases/7/emissions.csv b/tests/integration/input_use_cases/7/emissions.csv
similarity index 100%
rename from test/integration/input_use_cases/7/emissions.csv
rename to tests/integration/input_use_cases/7/emissions.csv
diff --git a/test/integration/input_use_cases/7/etc/gen_netcdf b/tests/integration/input_use_cases/7/etc/gen_netcdf
similarity index 100%
rename from test/integration/input_use_cases/7/etc/gen_netcdf
rename to tests/integration/input_use_cases/7/etc/gen_netcdf
diff --git a/test/integration/input_use_cases/7/etc/parking_lot_photo_rates.c b/tests/integration/input_use_cases/7/etc/parking_lot_photo_rates.c
similarity index 100%
rename from test/integration/input_use_cases/7/etc/parking_lot_photo_rates.c
rename to tests/integration/input_use_cases/7/etc/parking_lot_photo_rates.c
diff --git a/test/integration/input_use_cases/7/etc/parking_lot_photo_rates.cdl b/tests/integration/input_use_cases/7/etc/parking_lot_photo_rates.cdl
similarity index 100%
rename from test/integration/input_use_cases/7/etc/parking_lot_photo_rates.cdl
rename to tests/integration/input_use_cases/7/etc/parking_lot_photo_rates.cdl
diff --git a/test/integration/input_use_cases/7/expected_output.csv b/tests/integration/input_use_cases/7/expected_output.csv
similarity index 100%
rename from test/integration/input_use_cases/7/expected_output.csv
rename to tests/integration/input_use_cases/7/expected_output.csv
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similarity index 100%
rename from test/integration/input_use_cases/7/expected_output_camp.csv
rename to tests/integration/input_use_cases/7/expected_output_camp.csv
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similarity index 100%
rename from test/integration/input_use_cases/7/initial.csv
rename to tests/integration/input_use_cases/7/initial.csv
diff --git a/test/integration/input_use_cases/7/parking_lot_photo_rates.nc b/tests/integration/input_use_cases/7/parking_lot_photo_rates.nc
similarity index 100%
rename from test/integration/input_use_cases/7/parking_lot_photo_rates.nc
rename to tests/integration/input_use_cases/7/parking_lot_photo_rates.nc
diff --git a/test/integration/input_use_cases/7/run_camp.sh b/tests/integration/input_use_cases/7/run_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/7/run_camp.sh
rename to tests/integration/input_use_cases/7/run_camp.sh
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similarity index 100%
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rename to tests/integration/input_use_cases/7/run_preprocessed_data.sh
diff --git a/test/integration/input_use_cases/7/run_preprocessed_data_camp.sh b/tests/integration/input_use_cases/7/run_preprocessed_data_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/7/run_preprocessed_data_camp.sh
rename to tests/integration/input_use_cases/7/run_preprocessed_data_camp.sh
diff --git a/test/integration/input_use_cases/7/run_preprocessor_camp.sh b/tests/integration/input_use_cases/7/run_preprocessor_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/7/run_preprocessor_camp.sh
rename to tests/integration/input_use_cases/7/run_preprocessor_camp.sh
diff --git a/test/integration/input_use_cases/7/wall_loss_rates_011519.txt b/tests/integration/input_use_cases/7/wall_loss_rates_011519.txt
similarity index 100%
rename from test/integration/input_use_cases/7/wall_loss_rates_011519.txt
rename to tests/integration/input_use_cases/7/wall_loss_rates_011519.txt
diff --git a/test/integration/input_use_cases/8/camp_data/config.json b/tests/integration/input_use_cases/8/camp_data/config.json
similarity index 100%
rename from test/integration/input_use_cases/8/camp_data/config.json
rename to tests/integration/input_use_cases/8/camp_data/config.json
diff --git a/test/integration/input_use_cases/8/camp_data/mechanism.json b/tests/integration/input_use_cases/8/camp_data/mechanism.json
similarity index 100%
rename from test/integration/input_use_cases/8/camp_data/mechanism.json
rename to tests/integration/input_use_cases/8/camp_data/mechanism.json
diff --git a/test/integration/input_use_cases/8/camp_data/species.json b/tests/integration/input_use_cases/8/camp_data/species.json
similarity index 100%
rename from test/integration/input_use_cases/8/camp_data/species.json
rename to tests/integration/input_use_cases/8/camp_data/species.json
diff --git a/test/integration/input_use_cases/8/config_b_camp.json b/tests/integration/input_use_cases/8/config_b_camp.json
similarity index 100%
rename from test/integration/input_use_cases/8/config_b_camp.json
rename to tests/integration/input_use_cases/8/config_b_camp.json
diff --git a/test/integration/input_use_cases/8/config_camp.json b/tests/integration/input_use_cases/8/config_camp.json
similarity index 100%
rename from test/integration/input_use_cases/8/config_camp.json
rename to tests/integration/input_use_cases/8/config_camp.json
diff --git a/test/integration/input_use_cases/8/emissions.csv b/tests/integration/input_use_cases/8/emissions.csv
similarity index 100%
rename from test/integration/input_use_cases/8/emissions.csv
rename to tests/integration/input_use_cases/8/emissions.csv
diff --git a/test/integration/input_use_cases/8/emit_all.csv b/tests/integration/input_use_cases/8/emit_all.csv
similarity index 100%
rename from test/integration/input_use_cases/8/emit_all.csv
rename to tests/integration/input_use_cases/8/emit_all.csv
diff --git a/test/integration/input_use_cases/8/evo_N2_Ar_O2.csv b/tests/integration/input_use_cases/8/evo_N2_Ar_O2.csv
similarity index 100%
rename from test/integration/input_use_cases/8/evo_N2_Ar_O2.csv
rename to tests/integration/input_use_cases/8/evo_N2_Ar_O2.csv
diff --git a/test/integration/input_use_cases/8/expected_b_output.csv b/tests/integration/input_use_cases/8/expected_b_output.csv
similarity index 100%
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rename to tests/integration/input_use_cases/8/expected_b_output.csv
diff --git a/test/integration/input_use_cases/8/expected_b_output_camp.csv b/tests/integration/input_use_cases/8/expected_b_output_camp.csv
similarity index 100%
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rename to tests/integration/input_use_cases/8/expected_b_output_camp.csv
diff --git a/test/integration/input_use_cases/8/expected_output.csv b/tests/integration/input_use_cases/8/expected_output.csv
similarity index 100%
rename from test/integration/input_use_cases/8/expected_output.csv
rename to tests/integration/input_use_cases/8/expected_output.csv
diff --git a/test/integration/input_use_cases/8/expected_output_camp.csv b/tests/integration/input_use_cases/8/expected_output_camp.csv
similarity index 100%
rename from test/integration/input_use_cases/8/expected_output_camp.csv
rename to tests/integration/input_use_cases/8/expected_output_camp.csv
diff --git a/test/integration/input_use_cases/8/init_O_O1D_O3.csv b/tests/integration/input_use_cases/8/init_O_O1D_O3.csv
similarity index 100%
rename from test/integration/input_use_cases/8/init_O_O1D_O3.csv
rename to tests/integration/input_use_cases/8/init_O_O1D_O3.csv
diff --git a/test/integration/input_use_cases/8/initial.csv b/tests/integration/input_use_cases/8/initial.csv
similarity index 100%
rename from test/integration/input_use_cases/8/initial.csv
rename to tests/integration/input_use_cases/8/initial.csv
diff --git a/test/integration/input_use_cases/8/parking_lot_photo_rates.nc b/tests/integration/input_use_cases/8/parking_lot_photo_rates.nc
similarity index 100%
rename from test/integration/input_use_cases/8/parking_lot_photo_rates.nc
rename to tests/integration/input_use_cases/8/parking_lot_photo_rates.nc
diff --git a/test/integration/input_use_cases/8/run_b.sh b/tests/integration/input_use_cases/8/run_b.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_b.sh
rename to tests/integration/input_use_cases/8/run_b.sh
diff --git a/test/integration/input_use_cases/8/run_b_camp.sh b/tests/integration/input_use_cases/8/run_b_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_b_camp.sh
rename to tests/integration/input_use_cases/8/run_b_camp.sh
diff --git a/test/integration/input_use_cases/8/run_b_preprocessed_data.sh b/tests/integration/input_use_cases/8/run_b_preprocessed_data.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_b_preprocessed_data.sh
rename to tests/integration/input_use_cases/8/run_b_preprocessed_data.sh
diff --git a/test/integration/input_use_cases/8/run_b_preprocessed_data_camp.sh b/tests/integration/input_use_cases/8/run_b_preprocessed_data_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_b_preprocessed_data_camp.sh
rename to tests/integration/input_use_cases/8/run_b_preprocessed_data_camp.sh
diff --git a/test/integration/input_use_cases/8/run_b_preprocessor.sh b/tests/integration/input_use_cases/8/run_b_preprocessor.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_b_preprocessor.sh
rename to tests/integration/input_use_cases/8/run_b_preprocessor.sh
diff --git a/test/integration/input_use_cases/8/run_b_preprocessor_camp.sh b/tests/integration/input_use_cases/8/run_b_preprocessor_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_b_preprocessor_camp.sh
rename to tests/integration/input_use_cases/8/run_b_preprocessor_camp.sh
diff --git a/test/integration/input_use_cases/8/run_camp.sh b/tests/integration/input_use_cases/8/run_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_camp.sh
rename to tests/integration/input_use_cases/8/run_camp.sh
diff --git a/test/integration/input_use_cases/8/run_preprocessed_data.sh b/tests/integration/input_use_cases/8/run_preprocessed_data.sh
similarity index 100%
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diff --git a/test/integration/input_use_cases/8/run_preprocessed_data_camp.sh b/tests/integration/input_use_cases/8/run_preprocessed_data_camp.sh
similarity index 100%
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rename to tests/integration/input_use_cases/8/run_preprocessed_data_camp.sh
diff --git a/test/integration/input_use_cases/8/run_preprocessor_camp.sh b/tests/integration/input_use_cases/8/run_preprocessor_camp.sh
similarity index 100%
rename from test/integration/input_use_cases/8/run_preprocessor_camp.sh
rename to tests/integration/input_use_cases/8/run_preprocessor_camp.sh
diff --git a/test/integration/input_use_cases/8/wall_loss_rates_011519.txt b/tests/integration/input_use_cases/8/wall_loss_rates_011519.txt
similarity index 100%
rename from test/integration/input_use_cases/8/wall_loss_rates_011519.txt
rename to tests/integration/input_use_cases/8/wall_loss_rates_011519.txt
diff --git a/test/integration/input_use_cases/9/camp_data/config.json b/tests/integration/input_use_cases/9/camp_data/config.json
similarity index 100%
rename from test/integration/input_use_cases/9/camp_data/config.json
rename to tests/integration/input_use_cases/9/camp_data/config.json
diff --git a/test/integration/input_use_cases/9/camp_data/mechanism.json b/tests/integration/input_use_cases/9/camp_data/mechanism.json
similarity index 100%
rename from test/integration/input_use_cases/9/camp_data/mechanism.json
rename to tests/integration/input_use_cases/9/camp_data/mechanism.json
diff --git a/test/integration/input_use_cases/9/camp_data/species.json b/tests/integration/input_use_cases/9/camp_data/species.json
similarity index 100%
rename from test/integration/input_use_cases/9/camp_data/species.json
rename to tests/integration/input_use_cases/9/camp_data/species.json
diff --git a/test/integration/input_use_cases/9/config_camp.json b/tests/integration/input_use_cases/9/config_camp.json
similarity index 100%
rename from test/integration/input_use_cases/9/config_camp.json
rename to tests/integration/input_use_cases/9/config_camp.json
diff --git a/test/integration/input_use_cases/9/expected_output.csv b/tests/integration/input_use_cases/9/expected_output.csv
similarity index 100%
rename from test/integration/input_use_cases/9/expected_output.csv
rename to tests/integration/input_use_cases/9/expected_output.csv
diff --git a/test/integration/input_use_cases/9/expected_output_camp.csv b/tests/integration/input_use_cases/9/expected_output_camp.csv
similarity index 100%
rename from test/integration/input_use_cases/9/expected_output_camp.csv
rename to tests/integration/input_use_cases/9/expected_output_camp.csv
diff --git a/test/integration/input_use_cases/9/initial.csv b/tests/integration/input_use_cases/9/initial.csv
similarity index 100%
rename from test/integration/input_use_cases/9/initial.csv
rename to tests/integration/input_use_cases/9/initial.csv
diff --git a/test/integration/input_use_cases/9/run_camp.sh b/tests/integration/input_use_cases/9/run_camp.sh
similarity index 100%
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rename to tests/integration/input_use_cases/9/run_camp.sh
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similarity index 100%
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rename to tests/integration/input_use_cases/9/run_preprocessed_data.sh
diff --git a/test/integration/input_use_cases/9/run_preprocessed_data_camp.sh b/tests/integration/input_use_cases/9/run_preprocessed_data_camp.sh
similarity index 100%
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rename to tests/integration/input_use_cases/9/run_preprocessed_data_camp.sh
diff --git a/test/integration/input_use_cases/9/run_preprocessor_camp.sh b/tests/integration/input_use_cases/9/run_preprocessor_camp.sh
similarity index 100%
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diff --git a/tests/test_analytical.py b/tests/test_analytical.py
new file mode 100644
index 00000000..c3eceb56
--- /dev/null
+++ b/tests/test_analytical.py
@@ -0,0 +1,94 @@
+from acom_music_box import MusicBox
+
+import math
+
+
+class TestAnalytical:
+ def test_run(self):
+ box_model = MusicBox()
+
+ # configures box model
+ conditions_path = "configs/analytical_config/my_config.json"
+ camp_path = "configs/analytical_config/camp_data"
+
+ box_model.readConditionsFromJson(conditions_path)
+ box_model.create_solver(camp_path)
+
+ # solves and saves output
+ output = box_model.solve()
+
+ conc_a_index = output[0].index("CONC.A")
+ conc_b_index = output[0].index("CONC.B")
+ conc_c_index = output[0].index("CONC.C")
+
+ # extracts model concentrations from data output
+ model_concentrations = [
+ [row[conc_a_index], row[conc_b_index], row[conc_c_index]]
+ for row in output[1:]
+ ]
+
+ # initalizes concentrations
+ analytical_concentrations = []
+ analytical_concentrations.append([1, 0, 0])
+
+ time_step = box_model.box_model_options.chem_step_time
+ sim_length = box_model.box_model_options.simulation_length
+
+ temperature = box_model.initial_conditions.temperature
+ pressure = box_model.initial_conditions.pressure
+
+ k1 = 4.0e-3 * math.exp(50 / temperature)
+ k2 = (
+ 1.2e-4
+ * math.exp(75 / temperature)
+ * (temperature / 50) ** 7
+ * (1.0 + 0.5 * pressure)
+ )
+
+ curr_time = time_step
+
+ idx_A = 0
+ idx_B = 1
+ idx_C = 2
+
+ # gets analytical concentrations
+ while curr_time <= sim_length:
+
+ initial_A = analytical_concentrations[0][idx_A]
+ A_conc = initial_A * math.exp(-(k1) * curr_time)
+ B_conc = (
+ initial_A
+ * (k1 / (k2 - k1))
+ * (math.exp(-k1 * curr_time) - math.exp(-k2 * curr_time))
+ )
+ C_conc = initial_A * (
+ 1.0
+ + (k1 * math.exp(-k2 * curr_time) - k2 * math.exp(-k1 * curr_time))
+ / (k2 - k1)
+ )
+
+ analytical_concentrations.append([A_conc, B_conc, C_conc])
+ curr_time += time_step
+
+ # asserts concentrations
+ for i in range(len(model_concentrations)):
+ assert math.isclose(
+ model_concentrations[i][idx_A],
+ analytical_concentrations[i][idx_A],
+ rel_tol=1e-8,
+ ), f"Arrays differ at index ({i}, 0)"
+ assert math.isclose(
+ model_concentrations[i][idx_B],
+ analytical_concentrations[i][idx_B],
+ rel_tol=1e-8,
+ ), f"Arrays differ at index ({i}, 1)"
+ assert math.isclose(
+ model_concentrations[i][idx_C],
+ analytical_concentrations[i][idx_C],
+ rel_tol=1e-8,
+ ), f"Arrays differ at index ({i}, 2)"
+
+
+if __name__ == "__main__":
+ test = TestAnalytical()
+ test.test_run()
diff --git a/tests/test_chapman.py b/tests/test_chapman.py
new file mode 100644
index 00000000..d73d0435
--- /dev/null
+++ b/tests/test_chapman.py
@@ -0,0 +1,63 @@
+from acom_music_box import MusicBox
+import csv
+import math
+
+
+class TestChapman:
+ def test_run(self):
+ box_model = MusicBox()
+
+ # configures box model
+ conditions_path = "configs/chapman_config/my_config.json"
+ camp_path = "configs/chapman_config/camp_data"
+
+ box_model.readConditionsFromJson(conditions_path)
+
+ box_model.create_solver(camp_path)
+
+ # solves and saves output
+ model_output = box_model.solve()
+
+ # read chapman_test.csv into test_output
+ with open("expected_results/chapman_test.csv", "r") as file:
+ reader = csv.reader(file)
+ test_output = list(reader)
+
+ concs_to_test = [
+ "CONC.H2O",
+ "CONC.Ar",
+ "CONC.CO2",
+ "CONC.O1D",
+ "CONC.O2",
+ "CONC.O3",
+ "CONC.O",
+ ]
+ model_output_header = model_output[0]
+ test_output_header = test_output[0]
+
+ output_indices = [model_output_header.index(
+ conc) for conc in concs_to_test]
+ test_output_indices = [
+ test_output_header.index(conc) for conc in concs_to_test]
+
+ model_output_concs = [
+ [row[i] for i in output_indices] for row in model_output[1:]
+ ]
+ test_output_concs = [
+ [row[i] for i in test_output_indices] for row in test_output[1:]
+ ]
+
+ # asserts concentrations
+ for i in range(len(model_output_concs)):
+ for j in range(len(model_output_concs[i])):
+ assert math.isclose(
+ float(model_output_concs[i][j]),
+ float(test_output_concs[i][j]),
+ rel_tol=1e-8,
+ abs_tol=1e-15,
+ ), f"Arrays differ at index ({i}, {j}) for "
+
+
+if __name__ == "__main__":
+ test = TestChapman()
+ test.test_run()
diff --git a/tests/test_full_gas_phase_mechanism.py b/tests/test_full_gas_phase_mechanism.py
new file mode 100644
index 00000000..2f104601
--- /dev/null
+++ b/tests/test_full_gas_phase_mechanism.py
@@ -0,0 +1,120 @@
+from acom_music_box import MusicBox
+
+import csv
+import math
+
+
+class TestFullGassPhaseMechanism:
+ def test_run(self):
+ box_model = MusicBox()
+
+ # configures box model
+ conditions_path = "configs/full_gas_phase_mechanism_config/my_config.json"
+ camp_path = "configs/full_gas_phase_mechanism_config/camp_data"
+
+ box_model.readConditionsFromJson(conditions_path)
+ box_model.create_solver(camp_path)
+
+ # solves and saves output
+ model_output = box_model.solve()
+
+ # read wall_loss_test.csv into test_output
+ with open("expected_results/full_gas_phase_mechanism.csv", "r") as file:
+ reader = csv.reader(file)
+ test_output = list(reader)
+
+ concs_to_test = [
+ "CONC.PAN",
+ "CONC.SO2",
+ "CONC.H2",
+ "CONC.BENZRO2",
+ "CONC.CH4",
+ "CONC.TOL",
+ "CONC.FACD",
+ "CONC.PANX",
+ "CONC.PNA",
+ "CONC.HONO",
+ "CONC.PACD",
+ "CONC.XYLRO2",
+ "CONC.TOLRO2",
+ "CONC.ETHA",
+ "CONC.AACD",
+ "CONC.N2O5",
+ "CONC.SESQ",
+ "CONC.ETOH",
+ "CONC.O2",
+ "CONC.XYL",
+ "CONC.TO2",
+ "CONC.FMCL",
+ "CONC.MEPX",
+ "CONC.ROOH",
+ "CONC.H2O2",
+ "CONC.HCL",
+ "CONC.CLO",
+ "CONC.MEOH",
+ "CONC.CRO",
+ "CONC.MGLY",
+ "CONC.HCO3",
+ "CONC.O1D",
+ "CONC.ROR",
+ "CONC.HNO3",
+ "CONC.OPEN",
+ "CONC.TERP",
+ "CONC.CO",
+ "CONC.ETH",
+ "CONC.CRES",
+ "CONC.XO2N",
+ "CONC.IOLE",
+ "CONC.H2O",
+ "CONC.ISPD",
+ "CONC.NTR",
+ "CONC.OLE",
+ "CONC.MEO2",
+ "CONC.PAR",
+ "CONC.ISOP",
+ "CONC.ALDX",
+ "CONC.C2O3",
+ "CONC.CXO3",
+ "CONC.ALD2",
+ "CONC.FORM",
+ "CONC.XO2",
+ "CONC.CL",
+ "CONC.O",
+ "CONC.O3",
+ "CONC.NO2",
+ "CONC.NO3",
+ "CONC.HO2",
+ "CONC.NO",
+ "CONC.SULF",
+ "CONC.HOCL",
+ "CONC.OH",
+ ]
+ model_output_header = model_output[0]
+ test_output_header = test_output[0]
+
+ output_indices = [model_output_header.index(
+ conc) for conc in concs_to_test]
+ test_output_indices = [
+ test_output_header.index(conc) for conc in concs_to_test]
+
+ model_output_concs = [
+ [row[i] for i in output_indices] for row in model_output[1:]
+ ]
+ test_output_concs = [
+ [row[i] for i in test_output_indices] for row in test_output[1:]
+ ]
+
+ # asserts concentrations
+ for i in range(len(model_output_concs)):
+ for j in range(len(model_output_concs[i])):
+ assert math.isclose(
+ float(model_output_concs[i][j]),
+ float(test_output_concs[i][j]),
+ rel_tol=1e-4,
+ abs_tol=1e-4,
+ ), f"Arrays differ at index ({i}, {j}, species {concs_to_test[j]})"
+
+
+if __name__ == "__main__":
+ test = TestFullGassPhaseMechanism()
+ test.test_run()
diff --git a/tests/test_wall_loss.py b/tests/test_wall_loss.py
new file mode 100644
index 00000000..c93b62c7
--- /dev/null
+++ b/tests/test_wall_loss.py
@@ -0,0 +1,54 @@
+from acom_music_box import MusicBox
+
+import csv
+import math
+
+
+class TestWallLoss:
+ def test_run(self):
+ box_model = MusicBox()
+
+ # configures box model
+ conditions_path = "configs/wall_loss_config/my_config.json"
+ camp_path = "configs/wall_loss_config/camp_data"
+
+ box_model.readConditionsFromJson(conditions_path)
+ box_model.create_solver(camp_path)
+
+ # solves and saves output
+ model_output = box_model.solve()
+
+ # read wall_loss_test.csv into test_output
+ with open("expected_results/wall_loss_test.csv", "r") as file:
+ reader = csv.reader(file)
+ test_output = list(reader)
+
+ concs_to_test = ["CONC.SOA1", "CONC.SOA2", "CONC.a-pinene", "CONC.O3"]
+ model_output_header = model_output[0]
+ test_output_header = test_output[0]
+
+ output_indices = [model_output_header.index(
+ conc) for conc in concs_to_test]
+ test_output_indices = [
+ test_output_header.index(conc) for conc in concs_to_test]
+
+ model_output_concs = [
+ [row[i] for i in output_indices] for row in model_output[1:]
+ ]
+ test_output_concs = [
+ [row[i] for i in test_output_indices] for row in test_output[1:]
+ ]
+
+ # asserts concentrations
+ for i in range(len(model_output_concs)):
+ for j in range(len(model_output_concs[i])):
+ assert math.isclose(
+ float(model_output_concs[i][j]),
+ float(test_output_concs[i][j]),
+ rel_tol=1e-8,
+ ), f"Arrays differ at index ({i}, {j}) for "
+
+
+if __name__ == "__main__":
+ test = TestWallLoss()
+ test.test_run()