diff --git a/.github/workflows/build_tarballs.jl b/.github/workflows/build_tarballs.jl index 687af52d..f95ee0b2 100644 --- a/.github/workflows/build_tarballs.jl +++ b/.github/workflows/build_tarballs.jl @@ -10,6 +10,7 @@ sources = [ ] script = raw""" cd $WORKSPACE/srcdir/Polymers +cargo clippy --color always --features extern --release -- -D warnings cargo build --release --features extern install -Dvm 755 "target/${rust_target}/release/"*polymers.${dlext} "${libdir}/libpolymers.${dlext}" """ diff --git a/.github/workflows/build_wheels.sh b/.github/workflows/build_wheels.sh deleted file mode 100644 index 4aefadbb..00000000 --- a/.github/workflows/build_wheels.sh +++ /dev/null @@ -1,11 +0,0 @@ -#!/bin/bash -set -e -x - -for PYBIN in /opt/python/cp3[7891]*/bin; do - "${PYBIN}/pip" install cffi maturin - "${PYBIN}/maturin" build --features python -i "${PYBIN}/python" --release -done - -for wheel in target/wheels/*.whl; do - auditwheel repair "${wheel}" -done diff --git a/.github/workflows/docker.yml b/.github/workflows/docker.yml index c2d2033b..9da7ed73 100644 --- a/.github/workflows/docker.yml +++ b/.github/workflows/docker.yml @@ -1,11 +1,11 @@ name: Docker on: push: - branches: [ "main" ] + branches: main pull_request: - branches: [ "main" ] + branches: main release: - types: [ "published" ] + types: published jobs: test: if: github.event_name == 'pull_request' diff --git a/.github/workflows/python.yml b/.github/workflows/python.yml index 8b107057..524b9c72 100644 --- a/.github/workflows/python.yml +++ b/.github/workflows/python.yml @@ -1,78 +1,48 @@ name: Python on: pull_request: - branches: [ "main" ] + branches: main release: - types: [ published ] + types: published jobs: - linux-wheels: - runs-on: ubuntu-latest - container: quay.io/pypa/manylinux2014_x86_64:2023-04-30-c9c30dc - steps: - - uses: actions/checkout@v4 - - uses: actions-rs/toolchain@v1 - with: - toolchain: 1.65.0 - default: true - - name: build wheels - run: bash .github/workflows/build_wheels.sh - - uses: actions/upload-artifact@v4 - with: - name: linux-wheels - path: wheelhouse/ - osx-wheels: - runs-on: macos-latest + wheels: strategy: fail-fast: false matrix: - python-version: ['3.7', '3.8', '3.9', '3.10', '3.11'] - steps: - - uses: actions/checkout@v4 - - uses: actions-rs/toolchain@v1 - with: - toolchain: 1.65.0 - default: true - - uses: actions/setup-python@v5 - with: - python-version: ${{ matrix.python-version }} - - name: build wheels - run: | - python3 -m pip install cffi maturin - maturin build --features python --release - - uses: actions/upload-artifact@v4 - with: - name: osx-${{ matrix.python-version }}-wheel - path: target/wheels - windows-wheels: - runs-on: windows-latest + os: [macos-latest, ubuntu-latest, windows-latest] + python-version: ['3.8', '3.9', '3.10', '3.11', '3.12'] + runs-on: ${{ matrix.os }} steps: - - uses: actions/checkout@v4 - - uses: actions-rs/toolchain@v1 - with: - toolchain: 1.65.0 - default: true - - uses: actions/setup-python@v5 - - name: build wheels - run: | - python -m pip install cffi maturin - maturin build --features python --release - - uses: actions/upload-artifact@v4 - with: - name: windows-wheels - path: target/wheels + - uses: actions/checkout@v4 + - uses: actions-rs/toolchain@v1 + with: + toolchain: 1.79.0 + default: true + - uses: actions/setup-python@v5 + with: + python-version: ${{ matrix.python-version }} + - name: build wheels + run: | + python -m pip install cffi maturin + maturin build --features python --release + - uses: actions/upload-artifact@v4 + with: + name: ${{ matrix.os }}-${{ matrix.python-version }}-wheel + path: target/wheels twine: - if: github.event_name == 'release' - needs: [linux-wheels, osx-wheels, windows-wheels] + needs: wheels runs-on: ubuntu-latest steps: - uses: actions/download-artifact@v4 - name: check run: | mkdir wheelhouse/ - mv ./*-wheel*/*.whl wheelhouse/ || true + mv ./*-wheel*/*.whl wheelhouse/ + ls wheelhouse pip install twine twine check wheelhouse/*.whl - name: upload + if: github.event_name == 'release' run: twine upload -u __token__ -p ${{ secrets.PYPI_TOKEN }} wheelhouse/*.whl test: if: github.event_name != 'release' @@ -80,7 +50,7 @@ jobs: fail-fast: false matrix: os: [macos-latest, windows-latest, ubuntu-latest] - python-version: ['3.7', '3.8', '3.9', '3.10', '3.11'] + python-version: ['3.8', '3.9', '3.10', '3.11', '3.12'] runs-on: ${{ matrix.os }} steps: - name: checkout @@ -105,3 +75,5 @@ jobs: run: | pip install pylint pylint --verbose src + - name: clippy + run: cargo clippy --color always --features python --release -- -D warnings diff --git a/.gitignore b/.gitignore index 2ad5cd81..55460c9b 100644 --- a/.gitignore +++ b/.gitignore @@ -11,3 +11,4 @@ **target/ **.log **.whl +examples/**.csv diff --git a/Cargo.toml b/Cargo.toml index 03ffa6a5..fbf3c27a 100644 --- a/Cargo.toml +++ b/Cargo.toml @@ -14,7 +14,11 @@ extern = [] python = ["dep:numpy", "dep:pyo3"] [dependencies] -numpy = {version = "0.21", optional = true} -pyo3 = {version = "0.22", features = ["extension-module"], optional = true} -rand = "0.8.5" -rand_distr = "0.4.3" +numpy = {version = "=0.19", optional = true} +pyo3 = {version = "=0.19", features = ["extension-module"], optional = true} +rand = "=0.8.5" +rand_distr = "=0.4.3" + +[profile.release] +codegen-units = 1 +lto = false \ No newline at end of file diff --git a/data/doi/10.1126/science.1248494/fig4c1.csv b/data/doi/10.1126/science.1248494/fig4c1.csv new file mode 100644 index 00000000..2618a7d7 --- /dev/null +++ b/data/doi/10.1126/science.1248494/fig4c1.csv @@ -0,0 +1,169 @@ +1.021848172979392 0.05546940236191489 +1.0651469179740376 0.09096397714519355 +1.1084456629686832 0.10279550207295074 +1.1517444079633288 0.14716372055203664 +1.628030602904431 2.117112621023594 +1.6713293478990765 2.548963280886724 +1.7146280928937223 3.016308515533133 +1.7146280928937223 1.6497673863771851 +1.757926837888368 3.54576925605026 +1.757926837888368 1.957387034498872 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+6.996821599840905570e-01 4.704580819346414373e-03 +7.003892667652902304e-01 4.092635054558386304e-03 +7.010963735464584845e-01 3.508212714121260525e-03 +7.018034803276593792e-01 2.951637652940812106e-03 +7.025105871088275222e-01 2.424720064376918727e-03 +7.032176938900323027e-01 1.934840729011569815e-03 +7.039248006712000016e-01 1.473920244762917057e-03 +7.046319074524002302e-01 1.050394395530557159e-03 +7.053390142335691504e-01 6.722068188943003050e-04 +7.060461210147693789e-01 3.452364006329559139e-04 +7.067532277959694964e-01 8.875462896097265704e-05 diff --git a/docs/source/constitutive.rst b/docs/source/constitutive.rst new file mode 100644 index 00000000..efcaa3d6 --- /dev/null +++ b/docs/source/constitutive.rst @@ -0,0 +1,8 @@ +Constitutive models +=================== + +.. toctree:: + :maxdepth: 2 + + Hyperelastic constitutive models + Hyperelastic damage constitutive models diff --git a/docs/source/constitutive/examples.rst b/docs/source/constitutive/examples.rst new file mode 100644 index 00000000..6847d76d --- /dev/null +++ b/docs/source/constitutive/examples.rst @@ -0,0 +1,8 @@ +Examples: constitutive models +============================= + +.. toctree:: + :maxdepth: 2 + + Hyperelastic constitutive models + Hyperelastic damage constitutive models diff --git a/docs/source/constitutive/hyperelastic.rst b/docs/source/constitutive/hyperelastic.rst new file mode 100644 index 00000000..45a0c741 --- /dev/null +++ b/docs/source/constitutive/hyperelastic.rst @@ -0,0 +1,7 @@ +Hyperelastic constitutive models +================================ + +.. toctree:: + :maxdepth: 1 + + Buche-Silberstein diff --git a/docs/source/constitutive/hyperelastic/buche_silberstein.rst b/docs/source/constitutive/hyperelastic/buche_silberstein.rst new file mode 100644 index 00000000..74f0de1d --- /dev/null +++ b/docs/source/constitutive/hyperelastic/buche_silberstein.rst @@ -0,0 +1,10 @@ +Buche-Silberstein model +======================= + +.. autoclass:: polymers.constitutive.hyperelastic::BucheSilberstein(method, nondimensional_link_stiffness, number_of_links) + + .. autoattribute:: method + .. autoattribute:: nondimensional_link_stiffness + .. autoattribute:: number_of_links + .. automethod:: uniaxial_tension(stretch) + .. automethod:: equibiaxial_tension(stretch) diff --git a/docs/source/constitutive/hyperelastic/buche_silberstein_example.ipynb b/docs/source/constitutive/hyperelastic/buche_silberstein_example.ipynb new file mode 100644 index 00000000..3b536a41 --- /dev/null +++ b/docs/source/constitutive/hyperelastic/buche_silberstein_example.ipynb @@ -0,0 +1,102 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "874f929d-b9ce-4502-9367-f8d2ef49c107", + "metadata": {}, + "source": [ + "# Buche-Silberstein model\n", + "\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/sandialabs/Polymers/main?labpath=docs%2Fsource%2Fconstitutive%2Fhyperelastic%2Fbuche_silberstein_example.ipynb)\n", + "\n", + "For more information, see [Buche and Silberstein, 2020](https://doi.org/10.1103/PhysRevE.102.012501)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "3ed7ab62-ac2c-4d8d-9deb-0b4c92c8fe19", + "metadata": {}, + "outputs": [], + "source": [ + "from polymers import constitutive\n", + "BucheSilberstein = constitutive.hyperelastic.BucheSilberstein" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "be6b95c0-0786-4fd6-b5c5-da77ded2b955", + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "410baae1-f56d-410a-96e1-919b8a6c1c59", + "metadata": {}, + "outputs": [], + "source": [ + "stretch = np.linspace(1, 4, 33)\n", + "for kappa in (50, 5):\n", + " plt.plot(stretch, stretch**2 - 1/stretch, '#66cc1a') # orange: #ff9933\n", + " for method, color, style in zip((2, 3), ('#0080ff', '#a61433'), ('-', '--')):\n", + " for num_links in (5, 10, 25):\n", + " model = BucheSilberstein(method, kappa, num_links)\n", + " stress = model.uniaxial_tension(stretch)\n", + " plt.plot(stretch, stress, color, linestyle=style)\n", + " plt.xlabel(r'$F_{11}$, where $F_{22}=F_{33}=1/\\sqrt{F_{11}}$')\n", + " plt.ylabel(r'$\\beta\\sigma_{11}/n$')\n", + " plt.xlim([1, 4])\n", + " plt.ylim([0, 35])\n", + " plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "c4f71be4", + "metadata": {}, + "outputs": [], + "source": [ + "kappa = 50\n", + "plt.plot(stretch, stretch**2 - 1/stretch**4, '#66cc1a') # orange: #ff9933\n", + "for method, color, style in zip((2, 3), ('#0080ff', '#a61433'), ('-', '--')):\n", + " for num_links in (5, 10, 25):\n", + " model = BucheSilberstein(method, kappa, num_links)\n", + " stress = model.equibiaxial_tension(stretch)\n", + " plt.plot(stretch, stress, color, linestyle=style)\n", + "plt.xlabel(r'$F_{11}=F_{22}$, where $F_{33}=F_{11}^{-2}$')\n", + "plt.ylabel(r'$\\beta\\sigma_{11}/n$')\n", + "plt.xlim([1, 4])\n", + "plt.ylim([0, 35])\n", + "plt.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.18" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/source/constitutive/hyperelastic/examples.rst b/docs/source/constitutive/hyperelastic/examples.rst new file mode 100644 index 00000000..f07368a1 --- /dev/null +++ b/docs/source/constitutive/hyperelastic/examples.rst @@ -0,0 +1,7 @@ +Examples: hyperelastic constitutive models +========================================== + +.. toctree:: + :maxdepth: 1 + + buche_silberstein_example diff --git a/docs/source/constitutive/hyperelastic_damage.rst b/docs/source/constitutive/hyperelastic_damage.rst new file mode 100644 index 00000000..315c9c5e --- /dev/null +++ b/docs/source/constitutive/hyperelastic_damage.rst @@ -0,0 +1,7 @@ +Hyperelastic damage constitutive models +======================================= + +.. toctree:: + :maxdepth: 1 + + Buche-Silberstein diff --git a/docs/source/constitutive/hyperelastic_damage/buche_silberstein.rst b/docs/source/constitutive/hyperelastic_damage/buche_silberstein.rst new file mode 100644 index 00000000..47507cb4 --- /dev/null +++ b/docs/source/constitutive/hyperelastic_damage/buche_silberstein.rst @@ -0,0 +1,10 @@ +Buche-Silberstein model +======================= + +.. autoclass:: polymers.constitutive.hyperelastic_damage::BucheSilberstein(method, nondimensional_critical_extension, nondimensional_link_stiffness, number_of_links) + + .. autoattribute:: method + .. autoattribute:: nondimensional_critical_extension + .. autoattribute:: nondimensional_link_stiffness + .. autoattribute:: number_of_links + .. automethod:: uniaxial_tension(stretch) diff --git a/docs/source/constitutive/hyperelastic_damage/buche_silberstein_example.ipynb b/docs/source/constitutive/hyperelastic_damage/buche_silberstein_example.ipynb new file mode 100644 index 00000000..46c0006a --- /dev/null +++ b/docs/source/constitutive/hyperelastic_damage/buche_silberstein_example.ipynb @@ -0,0 +1,125 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "0ba0abc1-810d-489f-9398-92cb362a1ad2", + "metadata": {}, + "source": [ + "# Buche-Silberstein model\n", + "\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/sandialabs/Polymers/main?labpath=docs%2Fsource%2Fconstitutive%2Fhyperelastic_damage%2Fbuche_silberstein_example.ipynb)\n", + "\n", + "For more information, see [Buche and Silberstein, 2021](https://doi.org/10.1016/j.jmps.2021.104593)." + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "765ca427-2b1d-4b12-9121-271e57b5e10f", + "metadata": {}, + "outputs": [], + "source": [ + "from polymers import constitutive\n", + "BucheSilberstein = constitutive.hyperelastic_damage.BucheSilberstein" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "ff3fca61-17b8-44e9-94c3-4e58369f61fd", + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "49178bdc-591a-4934-943a-4906459e154d", + "metadata": {}, + "outputs": [], + "source": [ + "increment = 0.01\n", + "stretch = np.hstack((\n", + " np.arange(1.0, 1.5, step=increment), np.arange(1.5, 1.0, step=-increment),\n", + " np.arange(1.0, 2.0, step=increment), np.arange(2.0, 1.0, step=-increment),\n", + " np.arange(1.0, 2.5, step=increment), np.arange(2.5, 1.0, step=-increment),\n", + " np.arange(1.0, 3.0, step=increment), np.arange(3.0, 1.0, step=-increment),\n", + " np.arange(1.0, 3.5, step=increment), np.arange(3.5, 1.0, step=-increment),\n", + "))\n", + "time = np.linspace(0, 600, len(stretch))\n", + "plt.plot(time, stretch)\n", + "plt.xlabel(r'$t$ [seconds]')\n", + "plt.ylabel(r'$F_{11}(t)$')\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "61d80822-c059-4798-9286-582c0a50c158", + "metadata": {}, + "outputs": [], + "source": [ + "network_1 = BucheSilberstein(\n", + " method=3,\n", + " nondimensional_critical_extension=1.17,\n", + " nondimensional_link_stiffness=6000,\n", + " number_of_links=39,\n", + " swelling_ratio=15.625\n", + ")\n", + "nondimensional_stress_1, probability_1 = network_1.uniaxial_tension(stretch)\n", + "n_over_beta_1 = 0.2\n", + "stress_1 = n_over_beta_1 / probability_1[0] * nondimensional_stress_1\n", + "stress = stress_1 + 0.3*(stretch**2 - 1/stretch)\n", + "data = np.genfromtxt('../../../../data/doi/10.1126/science.1248494/fig4c1.csv')\n", + "plt.plot(data[:, 0], data[:, 1], 'o', color='tab:orange', mfc='none', label='Experiment')\n", + "plt.plot(stretch, stress, color='tab:blue', label='Model')\n", + "plt.xlabel(r'$F_{11}(t)$')\n", + "plt.ylabel(r'$\\sigma_{11}(t)$ [MPa]')\n", + "plt.legend()\n", + "plt.show()" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "a4bb8d84-e891-408e-9036-f133349d8d33", + "metadata": {}, + "outputs": [], + "source": [ + "emission = 1e9*np.gradient(1 - probability_1)/np.gradient(time)\n", + "data = np.genfromtxt('../../../../data/doi/10.1126/science.1248494/fig4c2.csv')\n", + "plt.plot(data[:, 0], data[:, 1], 'o', color='tab:orange', mfc='none', label='Experiment')\n", + "plt.plot(stretch, 1e-6*emission, color='tab:blue', label='Model')\n", + "plt.xlabel(r'$F_{11}(t)$')\n", + "plt.ylabel(r'Photon count $\\times 10^{-6}$')\n", + "plt.legend()\n", + "plt.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.18" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/source/constitutive/hyperelastic_damage/examples.rst b/docs/source/constitutive/hyperelastic_damage/examples.rst new file mode 100644 index 00000000..1cf4a0b7 --- /dev/null +++ b/docs/source/constitutive/hyperelastic_damage/examples.rst @@ -0,0 +1,7 @@ +Examples: hyperelastic damage constitutive models +================================================= + +.. toctree:: + :maxdepth: 1 + + buche_silberstein_example diff --git a/docs/source/index.rst b/docs/source/index.rst index bfb00d55..428e1788 100644 --- a/docs/source/index.rst +++ b/docs/source/index.rst @@ -49,12 +49,14 @@ Copyright 2022 National Technology & Engineering Solutions of Sandia, LLC (NTESS :hidden: :caption: Modules + Constitutive Physics .. toctree:: :hidden: :caption: Examples + Constitutive Physics .. toctree:: diff --git a/docs/source/physics/single_chain/examples.rst b/docs/source/physics/single_chain/examples.rst index 2c75d3a5..c0e5451c 100644 --- a/docs/source/physics/single_chain/examples.rst +++ b/docs/source/physics/single_chain/examples.rst @@ -8,3 +8,4 @@ Examples: single-chain models FJC EFJC SWFJC + FRC diff --git a/docs/source/physics/single_chain/fjc/thermodynamics/example_thermodynamic_limit.ipynb b/docs/source/physics/single_chain/fjc/thermodynamics/example_thermodynamic_limit.ipynb index b4548be2..7b15e139 100644 --- a/docs/source/physics/single_chain/fjc/thermodynamics/example_thermodynamic_limit.ipynb +++ b/docs/source/physics/single_chain/fjc/thermodynamics/example_thermodynamic_limit.ipynb @@ -132,7 +132,7 @@ "name": "python", "nbconvert_exporter": "python", "pygments_lexer": "ipython3", - "version": "3.10.4" + "version": "3.9.18" }, "vscode": { "interpreter": { diff --git a/docs/source/physics/single_chain/fjc/thermodynamics/modified_canonical/example_asymptotic.ipynb b/docs/source/physics/single_chain/fjc/thermodynamics/modified_canonical/example_asymptotic.ipynb index 5cdaf2a7..1baf71d7 100644 --- a/docs/source/physics/single_chain/fjc/thermodynamics/modified_canonical/example_asymptotic.ipynb +++ b/docs/source/physics/single_chain/fjc/thermodynamics/modified_canonical/example_asymptotic.ipynb @@ -9,7 +9,7 @@ "\n", "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/sandialabs/Polymers/main?labpath=docs%2Fsource%2F%2Fphysics%2Fsingle_chain%2Ffjc%2Fthermodynamics%2Fmodified_canonical%2Fexample_asymptotic.ipynb)\n", "\n", - "This example demonstrates the validity of the asymptotic approaches of approximating the thermodynamics of the freely-jointed chain (FJC) model in the modified canonical ensemble. For more information, see [Buche and Rimsza, 2023](https://doi.org/10.48550/arXiv.2309.01009).\n", + "This example demonstrates the validity of the asymptotic approaches of approximating the thermodynamics of the freely-jointed chain (FJC) model in the modified canonical ensemble. For more information, see [Buche and Rimsza, 2023](https://doi.org/10.1103/PhysRevE.108.064503).\n", "\n", "To start, import and create an instance of the FJC model in the modified canonical ensemble:" ] diff --git a/docs/source/physics/single_chain/frc.rst b/docs/source/physics/single_chain/frc.rst new file mode 100644 index 00000000..386add96 --- /dev/null +++ b/docs/source/physics/single_chain/frc.rst @@ -0,0 +1,7 @@ +FRC model +========= + +.. toctree:: + :maxdepth: 1 + + Thermodynamics diff --git a/docs/source/physics/single_chain/frc/examples.rst b/docs/source/physics/single_chain/frc/examples.rst new file mode 100644 index 00000000..95ec8c55 --- /dev/null +++ b/docs/source/physics/single_chain/frc/examples.rst @@ -0,0 +1,6 @@ +Examples: FRC model +=================== + +.. toctree:: + + Thermodynamics diff --git a/docs/source/physics/single_chain/frc/thermodynamics/example_data.ipynb b/docs/source/physics/single_chain/frc/thermodynamics/example_data.ipynb new file mode 100644 index 00000000..30cc239b --- /dev/null +++ b/docs/source/physics/single_chain/frc/thermodynamics/example_data.ipynb @@ -0,0 +1,183 @@ +{ + "cells": [ + { + "cell_type": "markdown", + "id": "15df5842-208a-4fd5-85e7-bbd1edc62e80", + "metadata": {}, + "source": [ + "# Freely-rotating chain (FRC) model data\n", + "\n", + "[![Binder](https://mybinder.org/badge_logo.svg)](https://mybinder.org/v2/gh/sandialabs/Polymers/main?labpath=docs%2Fsource%2F%2Fphysics%2Fsingle_chain%2Ffrc%2Fthermodynamics%2Fexample_data.ipynb)" + ] + }, + { + "cell_type": "markdown", + "id": "745f68e4-f896-4232-aade-22b4bcf66cad", + "metadata": {}, + "source": [ + "## Equilibrium radial distribution functions" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "bf824452-d4b0-418d-b71a-bfd927a77017", + "metadata": {}, + "outputs": [], + "source": [ + "import numpy as np\n", + "import matplotlib.pyplot as plt\n", + "angle_data = (15, 30, 45, 60, 75, 90)\n", + "links_data = (8, 10, 12, 14, 16, 18, 20, 22, 24, 26, 28, 30, 32)\n", + "prefix = '../../../../../../data/frc/'\n", + "suffix = '-1e3-bins-1e12-samples.csv'" + ] + }, + { + "cell_type": "markdown", + "id": "a19b465a-8d3b-4824-adfa-8bae3d8dc5ec", + "metadata": {}, + "source": [ + "### Varying number of links" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "1a5df238-2ba6-42f1-bd6c-123a21f0347f", + "metadata": {}, + "outputs": [], + "source": [ + "for angle in angle_data:\n", + " for links in links_data:\n", + " data = np.genfromtxt(prefix + f'{links}-links/{angle}-degrees' + suffix)\n", + " plt.plot(data[:,0], data[:,1], label=f'{links} links')\n", + " plt.title(f'{angle} degrees', fontsize=10)\n", + " plt.xlabel(r'$\\gamma$')\n", + " plt.ylabel(r'$\\mathscr{g}^\\mathrm{eq}(\\gamma)$')\n", + " plt.legend(loc=(1.025, 0.25))\n", + " plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "ea0a054a-3e23-4ebd-b42c-47f27f016715", + "metadata": {}, + "source": [ + "### Varying link angle" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "5441b1d7-9515-4033-8cfb-86a795a02b2a", + "metadata": {}, + "outputs": [], + "source": [ + "for links in links_data:\n", + " for angle in angle_data:\n", + " data = np.genfromtxt(prefix + f'{links}-links/{angle}-degrees' + suffix)\n", + " plt.plot(data[:,0], data[:,1], label=f'{angle} degrees')\n", + " plt.title(f'{links} links', fontsize=10)\n", + " plt.xlabel(r'$\\gamma$')\n", + " plt.ylabel(r'$\\mathscr{g}^\\mathrm{eq}(\\gamma)$')\n", + " plt.legend(loc=(1.025, 0.25))\n", + " plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "37bf0dd0-a39a-4743-8e91-6cf13b3ea0b0", + "metadata": {}, + "source": [ + "## Helmholtz free energy functions" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "6f2bf273-d5f3-4c43-a279-28cfd959d5ba", + "metadata": {}, + "outputs": [], + "source": [ + "from warnings import filterwarnings\n", + "filterwarnings(\"ignore\", message=\"divide by zero encountered in divide\")" + ] + }, + { + "cell_type": "markdown", + "id": "b9cbf277-c884-4c0a-a191-576900cbcebd", + "metadata": {}, + "source": [ + "### Varying number of links" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "449329bc-0cac-46b2-91b2-32b448832bb9", + "metadata": {}, + "outputs": [], + "source": [ + "for angle in angle_data:\n", + " for links in links_data:\n", + " data = np.genfromtxt(prefix + f'{links}-links/{angle}-degrees' + suffix)\n", + " gamma = data[:,0]\n", + " plt.plot(gamma, np.log(gamma**2/data[:,1])/links, label=f'{links} links')\n", + " plt.title(f'{angle} degrees', fontsize=10)\n", + " plt.xlabel(r'$\\gamma$')\n", + " plt.ylabel(r'$\\vartheta(\\gamma)$')\n", + " plt.legend(loc=(1.025, 0.25))\n", + " plt.show()" + ] + }, + { + "cell_type": "markdown", + "id": "4897359b-0785-42d6-9976-0a8fb5c81f25", + "metadata": {}, + "source": [ + "### Varying link angle" + ] + }, + { + "cell_type": "code", + "execution_count": null, + "id": "eb5358cf-b1ef-47ea-9b4f-edce3fb6fe16", + "metadata": {}, + "outputs": [], + "source": [ + "for links in links_data:\n", + " for angle in angle_data:\n", + " data = np.genfromtxt(prefix + f'{links}-links/{angle}-degrees' + suffix)\n", + " gamma = data[:,0]\n", + " plt.plot(gamma, np.log(gamma**2/data[:,1])/links, label=f'{angle} degrees')\n", + " plt.title(f'{links} links', fontsize=10)\n", + " plt.xlabel(r'$\\gamma$')\n", + " plt.ylabel(r'$\\vartheta(\\gamma)$')\n", + " plt.legend(loc=(1.025, 0.25))\n", + " plt.show()" + ] + } + ], + "metadata": { + "kernelspec": { + "display_name": "Python 3 (ipykernel)", + "language": "python", + "name": "python3" + }, + "language_info": { + "codemirror_mode": { + "name": "ipython", + "version": 3 + }, + "file_extension": ".py", + "mimetype": "text/x-python", + "name": "python", + "nbconvert_exporter": "python", + "pygments_lexer": "ipython3", + "version": "3.9.18" + } + }, + "nbformat": 4, + "nbformat_minor": 5 +} diff --git a/docs/source/physics/single_chain/frc/thermodynamics/examples.rst b/docs/source/physics/single_chain/frc/thermodynamics/examples.rst new file mode 100644 index 00000000..92a2c6fc --- /dev/null +++ b/docs/source/physics/single_chain/frc/thermodynamics/examples.rst @@ -0,0 +1,6 @@ +Examples: FRC model thermodynamics +================================== + +.. toctree:: + + example_data diff --git a/examples/efrc.rs b/examples/efrc.rs new file mode 100644 index 00000000..429c61a2 --- /dev/null +++ b/examples/efrc.rs @@ -0,0 +1,27 @@ +use polymers::physics::single_chain::efrc::thermodynamics::isometric::monte_carlo::nondimensional_equilibrium_radial_distribution; + +use std:: +{ + env, + f64::consts::PI, + fs::File, + io::Write, + thread +}; + +fn compute(index: usize) +{ + let file_path = &env::args().collect::>()[1]; + let (gamma, g_eq) = nondimensional_equilibrium_radial_distribution::<1_000, 8>(&1.25, &50.0, &(PI/4.0), 10_000_000); + let file_name = file_path.to_owned() + &format!("/frc_{}.csv", index); + let mut file = File::create(file_name).unwrap(); + gamma.iter().zip(g_eq.iter()).for_each(|(gamma, g_eq)|{ + writeln!(&mut file, "{}\t{}", gamma, g_eq).unwrap(); + }); +} + +fn main() { + let handle_1 = thread::spawn(|| compute(1)); + compute(2); + handle_1.join().unwrap(); +} diff --git a/examples/frc.rs b/examples/frc.rs new file mode 100644 index 00000000..a2871613 --- /dev/null +++ b/examples/frc.rs @@ -0,0 +1,27 @@ +use polymers::physics::single_chain::frc::thermodynamics::isometric::monte_carlo::nondimensional_equilibrium_radial_distribution; + +use std:: +{ + env, + f64::consts::PI, + fs::File, + io::Write, + thread +}; + +fn compute(index: usize) +{ + let file_path = &env::args().collect::>()[1]; + let (gamma, g_eq) = nondimensional_equilibrium_radial_distribution::<1_000, 8>(&(PI*5.0/12.0), 10_000_000); + let file_name = file_path.to_owned() + &format!("/frc_{}.csv", index); + let mut file = File::create(file_name).unwrap(); + gamma.iter().zip(g_eq.iter()).for_each(|(gamma, g_eq)|{ + writeln!(&mut file, "{}\t{}", gamma, g_eq).unwrap(); + }); +} + +fn main() { + let handle_1 = thread::spawn(|| compute(1)); + compute(2); + handle_1.join().unwrap(); +} diff --git a/pyproject.toml b/pyproject.toml index d0598b1c..c6608b72 100644 --- a/pyproject.toml +++ b/pyproject.toml @@ -1,5 +1,5 @@ [build-system] -requires = ["maturin>=1.0,<2.0"] +requires = ["maturin==1.6.0"] build-backend = "maturin" [project] @@ -9,8 +9,12 @@ authors = [ {email = "mrbuche@sandia.gov"}, {name = "Michael R. Buche"} ] -requires-python = ">=3.7,<3.13" -dependencies = ["cffi", "maturin", "numpy"] +requires-python = ">=3.8,<3.13" +dependencies = [ + "cffi==1.16.0", + "maturin==1.6.0", + "numpy" +] classifiers = [ 'License :: OSI Approved :: BSD License', 'Development Status :: 5 - Production/Stable', diff --git a/src/constitutive/hyperelastic/buche_silberstein/ex.rs b/src/constitutive/hyperelastic/buche_silberstein/ex.rs new file mode 100644 index 00000000..8e4b6c6a --- /dev/null +++ b/src/constitutive/hyperelastic/buche_silberstein/ex.rs @@ -0,0 +1,14 @@ +#[no_mangle] +pub unsafe extern fn constitutive_hyperelastic_buche_silberstein_uniaxial_tension(raw_element: *const [[f64; super::NUMGRID]; super::NUMGRID], factor: f64, raw_grid: *const [f64; super::NUMGRID], normalization: f64, method: u8, nondimensional_link_stiffness: f64, number_of_links: u8, stretch: f64) -> f64 +{ + let grid = std::slice::from_raw_parts(raw_grid, super::NUMGRID)[0]; + let element = std::slice::from_raw_parts(raw_element, super::NUMGRID * super::NUMGRID)[0]; + super::uniaxial_tension(&element, &factor, &grid, &normalization, &method, &nondimensional_link_stiffness, &number_of_links, &stretch) +} +#[no_mangle] +pub unsafe extern fn constitutive_hyperelastic_buche_silberstein_equibiaxial_tension(raw_element: *const [[f64; super::NUMGRID]; super::NUMGRID], factor: f64, raw_grid: *const [f64; super::NUMGRID], normalization: f64, method: u8, nondimensional_link_stiffness: f64, number_of_links: u8, stretch: f64) -> f64 +{ + let grid = std::slice::from_raw_parts(raw_grid, super::NUMGRID)[0]; + let element = std::slice::from_raw_parts(raw_element, super::NUMGRID * super::NUMGRID)[0]; + super::equibiaxial_tension(&element, &factor, &grid, &normalization, &method, &nondimensional_link_stiffness, &number_of_links, &stretch) +} \ No newline at end of file diff --git a/src/constitutive/hyperelastic/buche_silberstein/mod.rs b/src/constitutive/hyperelastic/buche_silberstein/mod.rs new file mode 100644 index 00000000..f327802a --- /dev/null +++ b/src/constitutive/hyperelastic/buche_silberstein/mod.rs @@ -0,0 +1,160 @@ +#[cfg(feature = "extern")] +pub mod ex; + +#[cfg(feature = "python")] +pub mod py; + +use crate::physics::single_chain::efjc::thermodynamics::isometric::asymptotic::reduced::legendre:: +{ + nondimensional_force, + nondimensional_relative_helmholtz_free_energy +}; +use std:: +{ + array::from_fn, + f64::consts::PI +}; + +pub const NUMGRID: usize = 256; + +/// The Buche-Silberstein hyperelastic constitutive model. +pub struct BucheSilberstein +{ + element: [[f64; NUMGRID]; NUMGRID], + factor: f64, + grid: [f64; NUMGRID], + method: u8, + normalization: f64, + + /// The nondimensional stiffness of each link in a chain. + pub nondimensional_link_stiffness: f64, + + /// The number of links in a chain. + pub number_of_links: u8 +} + +pub fn init(method: u8, nondimensional_link_stiffness: f64, number_of_links: u8) -> ([[f64; NUMGRID]; NUMGRID], f64, [f64; NUMGRID], f64) +{ + let num_grid = NUMGRID as f64 + 1.0; + let w: [f64; NUMGRID] = from_fn(|i| + (i + 1) as f64 / num_grid + ); + let dw = w[1] - w[0]; + let grid: [f64; NUMGRID] = from_fn(|i| + w[i].atanh() + ); + let mut element = [[0.0_f64; NUMGRID]; NUMGRID]; + element.iter_mut().zip(grid.iter().zip(w.iter())).for_each(|(element_i, (z_i, w_i))| + element_i.iter_mut().zip(grid.iter().zip(w.iter())).for_each(|(element_ij, (r_j, w_j))| + *element_ij = nondimensional_force(&nondimensional_link_stiffness, &(z_i.powi(2) + r_j.powi(2)).sqrt()) + * (2.0 * z_i.powi(2) - r_j.powi(2)) * 2.0 * PI * (number_of_links as f64) * r_j + / (z_i.powi(2) + r_j.powi(2)).sqrt() / (1.0 - w_i.powi(2)) / (1.0 - w_j.powi(2)) * dw.powi(2) + ) + ); + let factor; + let normalization; + match method { + 1 => panic!("Method number 1 not yet implemented."), + 2 => { + factor = 0.0; + normalization = grid.iter().zip(w.iter()).map(|(gamma_i, w_i)| + gamma_i.powi(2) / (1.0 - w_i.powi(2)) / nondimensional_relative_helmholtz_free_energy( + &number_of_links, &nondimensional_link_stiffness, gamma_i + ).exp() + ).sum::() * 4.0 * PI * dw; + } + 3 => { + factor = 1.5 * number_of_links as f64 + * nondimensional_link_stiffness * (nondimensional_link_stiffness + 1.0) + / (nondimensional_link_stiffness.powi(2) + 6.0 * nondimensional_link_stiffness + 3.0); + normalization = grid.iter().zip(w.iter()).map(|(gamma_i, w_i)| + gamma_i.powi(2) / (1.0 - w_i.powi(2)) / (factor * gamma_i.powi(2)).exp() + ).sum::() * 4.0 * PI * dw; + } + _ => panic!("Invalid method number.") + } + (element, factor, grid, normalization) +} + +#[allow(clippy::too_many_arguments)] +pub fn uniaxial_tension(element: &[[f64; NUMGRID]], factor: &f64, grid: &[f64], normalization: &f64, method: &u8, nondimensional_link_stiffness: &f64, number_of_links: &u8, stretch: &f64) -> f64 +{ + match method { + 1 => panic!("Method number 1 not yet implemented."), + 2 => { + element.iter().zip(grid.iter()).flat_map(|(element_i, z_i)| + element_i.iter().zip(grid.iter()).map(|(element_ij, r_j)| + element_ij / nondimensional_relative_helmholtz_free_energy( + number_of_links, nondimensional_link_stiffness, &((*z_i / stretch).powi(2) + stretch * r_j.powi(2)).sqrt() + ).exp() + ) + ).sum::() / normalization + } + 3 => { + element.iter().zip(grid.iter()).flat_map(|(element_i, z_i)| + element_i.iter().zip(grid.iter()).map(|(element_ij, r_j)| + element_ij / (factor * ((*z_i / stretch).powi(2) + stretch * r_j.powi(2))).exp() + ) + ).sum::() / normalization + } + _ => panic!("Invalid method number.") + } +} + +#[allow(clippy::too_many_arguments)] +pub fn equibiaxial_tension(element: &[[f64; NUMGRID]], factor: &f64, grid: &[f64], normalization: &f64, method: &u8, nondimensional_link_stiffness: &f64, number_of_links: &u8, stretch: &f64) -> f64 +{ + match method { + 1 => panic!("Method number 1 not yet implemented."), + 2 => { + element.iter().zip(grid.iter()).flat_map(|(element_i, z_i)| + element_i.iter().zip(grid.iter()).map(|(element_ij, r_j)| + -element_ij / nondimensional_relative_helmholtz_free_energy( + number_of_links, nondimensional_link_stiffness, &((*z_i * stretch.powi(2)).powi(2) + (*r_j / stretch).powi(2)).sqrt() + ).exp() + ) + ).sum::() / normalization + } + 3 => { + element.iter().zip(grid.iter()).flat_map(|(element_i, z_i)| + element_i.iter().zip(grid.iter()).map(|(element_ij, r_j)| + -element_ij / (factor * ((*z_i * stretch.powi(2)).powi(2) + (*r_j / stretch).powi(2))).exp() + ) + ).sum::() / normalization + } + _ => panic!("Invalid method number.") + } +} + +/// The implemented functionality of the Buche-Silberstein hyperelastic constitutive model. +impl BucheSilberstein +{ + /// Initializes and returns an instance of the model. + /// 1. Helmholtz method for both the Helmholtz free energy and the equilibrium distribution. + /// 2. Gibbs-Legendre method for both the Helmholtz free energy and the equilibrium distribution. + /// 3. Gibbs-Legendre for the Helmholtz free energy and a Gaussian equilibrium distribution. + pub fn init(method: u8, nondimensional_link_stiffness: f64, number_of_links: u8) -> Self + { + let (element, factor, grid, normalization) = init(method, nondimensional_link_stiffness, number_of_links); + BucheSilberstein + { + element, + factor, + grid, + method, + normalization, + nondimensional_link_stiffness, + number_of_links + } + } + /// The nondimensional Cauchy stress as a function of stretch in uniaxial tension. + pub fn uniaxial_tension(&self, stretch: &f64) -> f64 + { + uniaxial_tension(&self.element, &self.factor, &self.grid, &self.normalization, &self.method, &self.nondimensional_link_stiffness, &self.number_of_links, stretch) + } + /// The nondimensional Cauchy stress as a function of stretch in equibiaxial tension. + pub fn equibiaxial_tension(&self, stretch: &f64) -> f64 + { + equibiaxial_tension(&self.element, &self.factor, &self.grid, &self.normalization, &self.method, &self.nondimensional_link_stiffness, &self.number_of_links, stretch) + } +} \ No newline at end of file diff --git a/src/constitutive/hyperelastic/buche_silberstein/py.rs b/src/constitutive/hyperelastic/buche_silberstein/py.rs new file mode 100644 index 00000000..0fa0f795 --- /dev/null +++ b/src/constitutive/hyperelastic/buche_silberstein/py.rs @@ -0,0 +1,105 @@ +use pyo3::prelude::*; +use numpy:: +{ + IntoPyArray, + PyArrayDyn, + PyReadonlyArrayDyn +}; +use super:: +{ + NUMGRID, + init +}; + +pub fn register_module(_py: Python<'_>, parent_module: &PyModule) -> PyResult<()> +{ + parent_module.add_class::()?; + Ok(()) +} + +/// The Buche-Silberstein hyperelastic constitutive model. +/// +/// #. Helmholtz method for both the Helmholtz free energy and the equilibrium distribution. +/// #. Gibbs-Legendre method for both the Helmholtz free energy and the equilibrium distribution. +/// #. Gibbs-Legendre for the Helmholtz free energy and a Gaussian equilibrium distribution. +#[pyclass] +pub struct BucheSilberstein +{ + element: [[f64; NUMGRID]; NUMGRID], + factor: f64, + grid: [f64; NUMGRID], + method: u8, + normalization: f64, + + /// The nondimensional stiffness of each link in a chain. + #[pyo3(get)] + pub nondimensional_link_stiffness: f64, + + /// The number of links in a chain. + #[pyo3(get)] + pub number_of_links: u8 +} + +#[pymethods] +impl BucheSilberstein +{ + #[new] + pub fn init(method: u8, nondimensional_link_stiffness: f64, number_of_links: u8) -> Self + { + let (element, factor, grid, normalization) = init(method, nondimensional_link_stiffness, number_of_links); + BucheSilberstein + { + element, + factor, + grid, + method, + normalization, + nondimensional_link_stiffness, + number_of_links + } + } + /// The nondimensional Cauchy stress as a function of stretch in uniaxial tension, + /// + /// .. math:: + /// \beta\sigma_{11}/n = 2\pi\int_0^\infty r\,dr\int_0^\infty dz\,P^\mathrm{eq}(\gamma_0)\,\frac{\eta(\gamma)}{\gamma}\,\left(2z^2-r^2\right), + /// + /// where :math:`\gamma=\sqrt{z^2+r^2}` and :math:`\gamma_0=\sqrt{\left(z/F_{11}\right)^2+F_{11}r^2}`. + /// + /// Args: + /// stretch (numpy.ndarray): The applied stretch :math:`F_{11}`. + /// + /// Returns: + /// numpy.ndarray: The nondimensional Cauchy stress :math:`\beta\sigma_{11}/n`. + /// + pub fn uniaxial_tension<'py>(&self, py: Python<'py>, stretch: PyReadonlyArrayDyn) -> &'py PyArrayDyn + { + stretch.as_array().mapv(|stretch: f64| + super::uniaxial_tension( + &self.element, &self.factor, &self.grid, &self.normalization, &self.method, + &self.nondimensional_link_stiffness, &self.number_of_links, &stretch + ) + ).into_pyarray(py) + } + /// The nondimensional Cauchy stress as a function of stretch in equibiaxial tension, + /// + /// .. math:: + /// \beta\sigma_{11}/n = 2\pi\int_0^\infty r\,dr\int_0^\infty dz\,P^\mathrm{eq}(\gamma_0)\,\frac{\eta(\gamma)}{\gamma}\,\left(r^2-2z^2\right), + /// + /// where :math:`\gamma=\sqrt{z^2+r^2}` and :math:`\gamma_0=\sqrt{\left(F_{11}^2z\right)^2+\left(r/F_{11}\right)^2}`. + /// + /// Args: + /// stretch (numpy.ndarray): The applied stretch :math:`F_{11}`. + /// + /// Returns: + /// numpy.ndarray: The nondimensional Cauchy stress :math:`\beta\sigma_{11}/n`. + /// + pub fn equibiaxial_tension<'py>(&self, py: Python<'py>, stretch: PyReadonlyArrayDyn) -> &'py PyArrayDyn + { + stretch.as_array().mapv(|stretch: f64| + super::equibiaxial_tension( + &self.element, &self.factor, &self.grid, &self.normalization, &self.method, + &self.nondimensional_link_stiffness, &self.number_of_links, &stretch + ) + ).into_pyarray(py) + } +} \ No newline at end of file diff --git a/src/constitutive/hyperelastic/mod.rs b/src/constitutive/hyperelastic/mod.rs new file mode 100644 index 00000000..d71c4936 --- /dev/null +++ b/src/constitutive/hyperelastic/mod.rs @@ -0,0 +1,6 @@ +#[cfg(feature = "python")] +pub mod py; + +mod buche_silberstein; + +pub use buche_silberstein::BucheSilberstein; \ No newline at end of file diff --git a/src/constitutive/hyperelastic/py.rs b/src/constitutive/hyperelastic/py.rs new file mode 100644 index 00000000..f552c8cd --- /dev/null +++ b/src/constitutive/hyperelastic/py.rs @@ -0,0 +1,9 @@ +use pyo3::prelude::*; + +pub fn register_module(py: Python<'_>, parent_module: &PyModule) -> PyResult<()> +{ + let hyperelastic = PyModule::new(py, "hyperelastic")?; + super::buche_silberstein::py::register_module(py, hyperelastic)?; + parent_module.add_submodule(hyperelastic)?; + Ok(()) +} \ No newline at end of file diff --git a/src/constitutive/hyperelastic_damage/buche_silberstein/mod.rs b/src/constitutive/hyperelastic_damage/buche_silberstein/mod.rs new file mode 100644 index 00000000..89682db2 --- /dev/null +++ b/src/constitutive/hyperelastic_damage/buche_silberstein/mod.rs @@ -0,0 +1,172 @@ +// #[cfg(feature = "extern")] +// pub mod ex; + +#[cfg(feature = "python")] +pub mod py; + +use crate::physics::single_chain::efjc::thermodynamics::isometric::asymptotic::reduced::legendre:: +{ + nondimensional_force, + nondimensional_relative_helmholtz_free_energy +}; +use std:: +{ + array::from_fn, + f64::consts::PI +}; + +const NUMGRID: usize = 256; + +/// The Buche-Silberstein hyperelastic damage constitutive model. +pub struct BucheSilberstein +{ + element: [[f64; NUMGRID]; NUMGRID], + factor: f64, + grid: [f64; NUMGRID], + method: u8, + normalization: f64, + + /// The nondimensional critical extension which irreversibly breaks chains. + pub nondimensional_critical_extension: f64, + + /// The nondimensional stiffness of each link in a chain. + pub nondimensional_link_stiffness: f64, + + /// The number of links in a chain. + pub number_of_links: u8, + + /// The volumetric swelling ratio. + pub swelling_ratio: f64 +} + +pub fn init(method: u8, nondimensional_critical_extension: f64, nondimensional_link_stiffness: f64, number_of_links: u8, swelling_ratio: f64) -> ([[f64; NUMGRID]; NUMGRID], f64, [f64; NUMGRID], f64) +{ + let grid: [f64; NUMGRID] = from_fn(|i| + nondimensional_critical_extension * (i + 1) as f64 / NUMGRID as f64 + ); + let dz = grid[1] - grid[0]; + let mut element = [[0.0_f64; NUMGRID]; NUMGRID]; + element.iter_mut().zip(grid.iter()).for_each(|(element_i, z_i)| + element_i.iter_mut().zip(grid.iter()).for_each(|(element_ij, r_j)| + *element_ij = nondimensional_force(&nondimensional_link_stiffness, &(z_i.powi(2) + r_j.powi(2)).sqrt()) + * (2.0 * z_i.powi(2) - r_j.powi(2)) * 2.0 * PI * (number_of_links as f64) * r_j + / (z_i.powi(2) + r_j.powi(2)).sqrt() * dz.powi(2) / swelling_ratio.powi(3) + ) + ); + let factor; + let normalization; + match method { + 1 => panic!("Method number 1 not yet implemented."), + 2 => { + factor = 0.0; + normalization = grid.iter().map(|gamma_i| + gamma_i.powi(2) / nondimensional_relative_helmholtz_free_energy( + &number_of_links, &nondimensional_link_stiffness, gamma_i + ).exp() + ).sum::() * 4.0 * PI * dz / swelling_ratio; + } + 3 => { + factor = 1.5 * number_of_links as f64 + * nondimensional_link_stiffness * (nondimensional_link_stiffness + 1.0) + / (nondimensional_link_stiffness.powi(2) + 6.0 * nondimensional_link_stiffness + 3.0); + normalization = grid.iter().map(|gamma_i| + gamma_i.powi(2) / (factor * gamma_i.powi(2)).exp() + ).sum::() * 4.0 * PI * dz / swelling_ratio; + } + _ => panic!("Invalid method number.") + } + (element, factor, grid, normalization) +} + +#[allow(clippy::too_many_arguments)] +pub fn uniaxial_tension(element: &[[f64; NUMGRID]], factor: &f64, grid: &[f64], normalization: &f64, method: &u8, nondimensional_critical_extension: &f64, nondimensional_link_stiffness: &f64, number_of_links: &u8, swelling_ratio: &f64, stretch: &f64, maximum_previous_stretch: &f64) -> [f64; 2] +{ + assert!(stretch >= &1.0); + let cauchy_stress: f64; + let total_probability: f64; + let j_1_3 = swelling_ratio.powf(1.0/3.0); + match method { + 1 => panic!("Method number 1 not yet implemented."), + 2 => { + cauchy_stress = element.iter().zip(grid.iter()).flat_map(|(element_i, z_i)| + element_i.iter().zip(grid.iter()).map(|(element_ij, r_j)| + element_ij / nondimensional_relative_helmholtz_free_energy( + number_of_links, nondimensional_link_stiffness, &((*z_i / stretch).powi(2) + stretch * r_j.powi(2)).sqrt() + ).exp() * (( + ((*z_i * maximum_previous_stretch / stretch).powi(2) + stretch / maximum_previous_stretch * r_j.powi(2)).sqrt() + <= *nondimensional_critical_extension + ) as u8 as f64) + ) + ).sum::() / normalization; + total_probability = grid.iter().flat_map(|z_i| + grid.iter().map(|r_j| + r_j / nondimensional_relative_helmholtz_free_energy( + number_of_links, nondimensional_link_stiffness, &((*z_i / stretch).powi(2) + stretch * r_j.powi(2)).sqrt() + ).exp() * (( + ((*z_i * maximum_previous_stretch / stretch).powi(2) + stretch / maximum_previous_stretch * r_j.powi(2)).sqrt() + <= *nondimensional_critical_extension + ) as u8 as f64) + ) + ).sum::() / normalization * 4.0 * PI * ((grid[1] - grid[0]) / swelling_ratio).powi(2); + } + 3 => { + cauchy_stress = element.iter().zip(grid.iter()).flat_map(|(element_i, z_i)| + element_i.iter().zip(grid.iter()).map(|(element_ij, r_j)| + element_ij / (factor * ((*z_i / stretch).powi(2) + stretch * r_j.powi(2)) / j_1_3.powi(2)).exp() * (( + ((*z_i * maximum_previous_stretch / stretch).powi(2) + stretch / maximum_previous_stretch * r_j.powi(2)).sqrt() + <= *nondimensional_critical_extension + ) as u8 as f64) + ) + ).sum::() / normalization; + total_probability = grid.iter().flat_map(|z_i| + grid.iter().map(|r_j| + r_j / (factor * ((*z_i / stretch).powi(2) + stretch * r_j.powi(2)) / j_1_3.powi(2)).exp() * (( + ((*z_i * maximum_previous_stretch / stretch).powi(2) + stretch / maximum_previous_stretch * r_j.powi(2)).sqrt() + <= *nondimensional_critical_extension + ) as u8 as f64) + ) + ).sum::() / normalization * 4.0 * PI * ((grid[1] - grid[0]) / swelling_ratio).powi(2); + } + _ => panic!("Invalid method number.") + } + [cauchy_stress, total_probability] +} + +/// The implemented functionality of the Buche-Silberstein hyperelastic damage constitutive model. +impl BucheSilberstein +{ + /// Initializes and returns an instance of the model. + /// 1. Helmholtz method for both the Helmholtz free energy and the equilibrium distribution. + /// 2. Gibbs-Legendre method for both the Helmholtz free energy and the equilibrium distribution. + /// 3. Gibbs-Legendre for the Helmholtz free energy and a Gaussian equilibrium distribution. + pub fn init(method: u8, nondimensional_critical_extension: f64, nondimensional_link_stiffness: f64, number_of_links: u8, swelling_ratio: f64) -> Self + { + let (element, factor, grid, normalization) = init(method, nondimensional_critical_extension, nondimensional_link_stiffness, number_of_links, swelling_ratio); + BucheSilberstein + { + element, + factor, + grid, + method, + normalization, + nondimensional_critical_extension, + nondimensional_link_stiffness, + number_of_links, + swelling_ratio + } + } + /// The nondimensional Cauchy stress as a function of stretch in uniaxial tension. + pub fn uniaxial_tension(&self, stretch: &[f64]) -> [[f64; 2]; L] + { + let mut maximum_previous_stretch = 1.0; + from_fn(|i|{ + maximum_previous_stretch = + if maximum_previous_stretch < stretch[i] { + stretch[i] + } else { + maximum_previous_stretch + }; + uniaxial_tension(&self.element, &self.factor, &self.grid, &self.normalization, &self.method, &self.nondimensional_critical_extension, &self.nondimensional_link_stiffness, &self.number_of_links, &self.swelling_ratio, &stretch[i], &maximum_previous_stretch) + }) + } +} \ No newline at end of file diff --git a/src/constitutive/hyperelastic_damage/buche_silberstein/py.rs b/src/constitutive/hyperelastic_damage/buche_silberstein/py.rs new file mode 100644 index 00000000..8e4646ba --- /dev/null +++ b/src/constitutive/hyperelastic_damage/buche_silberstein/py.rs @@ -0,0 +1,117 @@ +use pyo3::prelude::*; +use numpy:: +{ + PyArray, + PyArrayDyn, + PyReadonlyArrayDyn +}; +use super:: +{ + NUMGRID, + init +}; + +pub fn register_module(_py: Python<'_>, parent_module: &PyModule) -> PyResult<()> +{ + parent_module.add_class::()?; + Ok(()) +} + +/// The Buche-Silberstein hyperelastic damage constitutive model. +/// +/// #. Helmholtz method for both the Helmholtz free energy and the equilibrium distribution. +/// #. Gibbs-Legendre method for both the Helmholtz free energy and the equilibrium distribution. +/// #. Gibbs-Legendre for the Helmholtz free energy and a Gaussian equilibrium distribution. +#[pyclass] +pub struct BucheSilberstein +{ + element: [[f64; NUMGRID]; NUMGRID], + factor: f64, + grid: [f64; NUMGRID], + method: u8, + normalization: f64, + + /// The nondimensional critical extension which irreversibly breaks chains. + #[pyo3(get)] + pub nondimensional_critical_extension: f64, + + /// The nondimensional stiffness of each link in a chain. + #[pyo3(get)] + pub nondimensional_link_stiffness: f64, + + /// The number of links in a chain. + #[pyo3(get)] + pub number_of_links: u8, + + /// The volumetric swelling ratio. + #[pyo3(get)] + pub swelling_ratio: f64 +} + +#[pymethods] +impl BucheSilberstein +{ + #[new] + pub fn init(method: u8, nondimensional_critical_extension: f64, nondimensional_link_stiffness: f64, number_of_links: u8, swelling_ratio: f64) -> Self + { + let (element, factor, grid, normalization) = init(method, nondimensional_critical_extension, nondimensional_link_stiffness, number_of_links, swelling_ratio); + BucheSilberstein + { + element, + factor, + grid, + method, + normalization, + nondimensional_critical_extension, + nondimensional_link_stiffness, + number_of_links, + swelling_ratio + } + } + /// The nondimensional Cauchy stress as a function of stretch in uniaxial tension, + /// + /// .. math:: + /// \beta\sigma_{11}(t)/n = 2\pi\int_0^\infty r\,dr\int_0^\infty dz\,P^\mathrm{eq}(\gamma_0)\Theta(\gamma_0; t)\,\frac{\eta(\gamma)}{\gamma}\,\left(2z^2-r^2\right), + /// + /// where :math:`\gamma=\sqrt{z^2+r^2}` and :math:`\gamma_0(t)=\sqrt{z^2/F_{11}^2(t)+r^2F_{11}(t)}`. The chain damage function is + /// + /// .. math :: + /// \Theta(\gamma_0; t) = \begin{cases} + /// 1, & {}_{(t)}\gamma(s) \leq \gamma_\mathrm{c}~~\forall s\in[0, t], \\ + /// 0, & \mathrm{otherwise}, + /// \end{cases} + /// + /// where :math:`{}_{(t)}\gamma(s)=\sqrt{z^2F_{11}^2(s)/F_{11}^2(t)+r^2F_{11}(t)/F_{11}(s)}`. + /// + /// Args: + /// stretch (numpy.ndarray): The applied stretch history :math:`F_{11}(t)`. + /// + /// Returns: + /// tuple: + /// - (*numpy.ndarray*) - + /// The nondimensional Cauchy stress :math:`\beta\sigma_{11}(t)/n`. + /// - (*numpy.ndarray*) - + /// The total probability of intact chains :math:`P^\mathrm{tot}(t)`. + /// + pub fn uniaxial_tension<'py>(&self, py: Python<'py>, stretches: PyReadonlyArrayDyn) -> (&'py PyArrayDyn, &'py PyArrayDyn) + { + let mut maximum_previous_stretch = 1.0; + let results = stretches.as_array().iter().map(|stretch|{ + maximum_previous_stretch = + if maximum_previous_stretch < *stretch { + *stretch + } else { + maximum_previous_stretch + }; + super::uniaxial_tension( + &self.element, &self.factor, &self.grid, &self.normalization, &self.method, + &self.nondimensional_critical_extension, &self.nondimensional_link_stiffness, + &self.number_of_links, &self.swelling_ratio, + &stretch, &maximum_previous_stretch + ) + }).collect::>(); + let results_1 = results.iter().map(|result| result[0]).collect(); + let results_2 = results.iter().map(|result| result[1]).collect(); + (PyArray::from_vec(py, results_1).to_dyn(), PyArray::from_vec(py, results_2).to_dyn()) + } +} \ No newline at end of file diff --git a/src/constitutive/hyperelastic_damage/mod.rs b/src/constitutive/hyperelastic_damage/mod.rs new file mode 100644 index 00000000..d71c4936 --- /dev/null +++ b/src/constitutive/hyperelastic_damage/mod.rs @@ -0,0 +1,6 @@ +#[cfg(feature = "python")] +pub mod py; + +mod buche_silberstein; + +pub use buche_silberstein::BucheSilberstein; \ No newline at end of file diff --git a/src/constitutive/hyperelastic_damage/py.rs b/src/constitutive/hyperelastic_damage/py.rs new file mode 100644 index 00000000..94cbf4cf --- /dev/null +++ b/src/constitutive/hyperelastic_damage/py.rs @@ -0,0 +1,9 @@ +use pyo3::prelude::*; + +pub fn register_module(py: Python<'_>, parent_module: &PyModule) -> PyResult<()> +{ + let hyperelastic_damage = PyModule::new(py, "hyperelastic_damage")?; + super::buche_silberstein::py::register_module(py, hyperelastic_damage)?; + parent_module.add_submodule(hyperelastic_damage)?; + Ok(()) +} \ No newline at end of file diff --git a/src/constitutive/mod.rs b/src/constitutive/mod.rs new file mode 100644 index 00000000..5f4b38cf --- /dev/null +++ b/src/constitutive/mod.rs @@ -0,0 +1,8 @@ +#[cfg(feature = "python")] +pub mod py; + +/// Hyperelastic constitutive models. +pub mod hyperelastic; + +/// Hyperelastic damage constitutive models. +pub mod hyperelastic_damage; \ No newline at end of file diff --git a/src/constitutive/py.rs b/src/constitutive/py.rs new file mode 100644 index 00000000..4f5f6075 --- /dev/null +++ b/src/constitutive/py.rs @@ -0,0 +1,10 @@ +use pyo3::prelude::*; + +pub fn register_module(py: Python<'_>, parent_module: &PyModule) -> PyResult<()> +{ + let constitutive = PyModule::new(py, "constitutive")?; + super::hyperelastic::py::register_module(py, constitutive)?; + super::hyperelastic_damage::py::register_module(py, constitutive)?; + parent_module.add_submodule(constitutive)?; + Ok(()) +} diff --git a/src/lib.rs b/src/lib.rs index 2d3bbd15..ed5c92ac 100644 --- a/src/lib.rs +++ b/src/lib.rs @@ -3,6 +3,9 @@ #[cfg(feature = "python")] pub mod py; +/// Constitutive models. +pub mod constitutive; + /// Mathematical methods. pub mod math; diff --git a/src/math/mod.rs b/src/math/mod.rs index c01f9e7d..0b66ce91 100644 --- a/src/math/mod.rs +++ b/src/math/mod.rs @@ -55,19 +55,19 @@ pub fn integrate_1d_grid(f: &dyn Fn(&f64) -> f64, grid: &[f64], dx: &f64) -> f64 grid.iter().map(f).sum::()*dx } -pub fn integrate_2d(f: &dyn Fn(&f64, &f64) -> f64, x_min: &f64, x_max: &f64, y_min: &f64, y_max: &f64, num_points: &u128) -> f64 +pub fn integrate_2d(f: &dyn Fn(&f64, &f64) -> f64, x_min: &f64, x_max: &f64, y_min: &f64, y_max: &f64, num_points: u128) -> f64 { - let dx = (x_max - x_min)/(*num_points as f64); - let dy = (y_max - y_min)/(*num_points as f64); - let grid_x = (0..*num_points).collect::>().iter().map(|index| x_min + (0.5 + *index as f64)*dx).collect::>(); - let grid_y = (0..*num_points).collect::>().iter().map(|index| y_min + (0.5 + *index as f64)*dy).collect::>(); + let dx = (x_max - x_min)/(num_points as f64); + let dy = (y_max - y_min)/(num_points as f64); + let grid_x = (0..num_points).map(|index| x_min + (0.5 + index as f64)*dx).collect::>(); + let grid_y = (0..num_points).map(|index| y_min + (0.5 + index as f64)*dy).collect::>(); grid_x.iter().flat_map(|x| grid_y.iter().map(|y| f(x, y))).sum::()*dx*dy } -pub fn integrate_2d_symmetric(f: &dyn Fn(&f64, &f64) -> f64, x_min: &f64, x_max: &f64, num_points: &u128) -> f64 +pub fn integrate_2d_symmetric(f: &dyn Fn(&f64, &f64) -> f64, x_min: &f64, x_max: &f64, num_points: u128) -> f64 { - let dx = (x_max - x_min)/(*num_points as f64); - let grid = (0..*num_points).collect::>().iter().map(|index| x_min + (0.5 + *index as f64)*dx).collect::>(); + let dx = (x_max - x_min)/(num_points as f64); + let grid = (0..num_points).map(|index| x_min + (0.5 + index as f64)*dx).collect::>(); grid.iter().flat_map(|x| grid.iter().map(|y| f(x, y))).sum::()*dx.powi(2) } diff --git a/src/physics/single_chain/efjc/thermodynamics/isometric/monte_carlo/mod.rs b/src/physics/single_chain/efjc/thermodynamics/isometric/monte_carlo/mod.rs index bef697c3..5ef79baf 100644 --- a/src/physics/single_chain/efjc/thermodynamics/isometric/monte_carlo/mod.rs +++ b/src/physics/single_chain/efjc/thermodynamics/isometric/monte_carlo/mod.rs @@ -37,17 +37,21 @@ pub fn nondimensional_equilibrium_radial_distribution(dist, &mut rng)/number_of_links_f64; - for (bin_center, bin_count) in bin_centers.iter().zip(bin_counts.iter_mut()) + for (bin_edge, bin_count) in bin_edges.iter().zip(bin_counts.iter_mut()) { - if &gamma < bin_center + if &gamma > gamma_max + { + panic!() + } + if &gamma < bin_edge { *bin_count += 1; break @@ -59,5 +63,9 @@ pub fn nondimensional_equilibrium_radial_distribution(theta, dist, &mut rng)/number_of_links_f64; - for (bin_center, bin_count) in bin_centers.iter().zip(bin_counts.iter_mut()) + for (bin_edge, bin_count) in bin_edges.iter().zip(bin_counts.iter_mut()) { - if &gamma < bin_center + if &gamma > gamma_max + { + panic!() + } + if &gamma < bin_edge { *bin_count += 1; break @@ -83,5 +87,9 @@ pub fn nondimensional_equilibrium_radial_distribution Self { - let normalization = integrate_1d(&|nondimensional_end_to_end_length_per_link| super::nondimensional_equilibrium_radial_distribution(&number_of_links, &1.0, &nondimensional_end_to_end_length_per_link), &ZERO, &ONE, &POINTS); + let normalization = integrate_1d(&|nondimensional_end_to_end_length_per_link| super::nondimensional_equilibrium_radial_distribution(&number_of_links, &1.0, nondimensional_end_to_end_length_per_link), &ZERO, &ONE, &POINTS); FJC { hinge_mass, diff --git a/src/physics/single_chain/fjc/thermodynamics/isometric/monte_carlo/mod.rs b/src/physics/single_chain/fjc/thermodynamics/isometric/monte_carlo/mod.rs index da4aee4f..2baba636 100644 --- a/src/physics/single_chain/fjc/thermodynamics/isometric/monte_carlo/mod.rs +++ b/src/physics/single_chain/fjc/thermodynamics/isometric/monte_carlo/mod.rs @@ -32,17 +32,17 @@ pub fn nondimensional_equilibrium_radial_distribution(&mut rng)/number_of_links_f64; - for (bin_center, bin_count) in bin_centers.iter().zip(bin_counts.iter_mut()) + for (bin_edge, bin_count) in bin_edges.iter().zip(bin_counts.iter_mut()) { - if &gamma < bin_center + if &gamma < bin_edge { *bin_count += 1; break @@ -54,5 +54,9 @@ pub fn nondimensional_equilibrium_radial_distribution(theta, &mut rng)/number_of_links_f64; - for (bin_center, bin_count) in bin_centers.iter().zip(bin_counts.iter_mut()) + for (bin_edge, bin_count) in bin_edges.iter().zip(bin_counts.iter_mut()) { - if &gamma < bin_center + if gamma > gamma_max + { + panic!() + } + if &gamma < bin_edge { *bin_count += 1; break @@ -80,5 +84,9 @@ pub fn nondimensional_equilibrium_radial_distribution, m: &PyModule) -> PyResult<()> { + super::constitutive::py::register_module(py, m)?; super::physics::py::register_module(py, m)?; Ok(()) } diff --git a/tests/efjc.rs b/tests/efjc.rs index 87f745a4..8e222298 100644 --- a/tests/efjc.rs +++ b/tests/efjc.rs @@ -1,16 +1,29 @@ -use polymers::physics::single_chain::efjc::thermodynamics::isometric::monte_carlo::nondimensional_equilibrium_radial_distribution; - -const GAMMA_MAX: f64 = 1.5; -const KAPPA: f64 = 50.0; -const NUMBER_OF_BINS: usize = 1000; -const NUMBER_OF_LINKS: usize = 3; -const NUMBER_OF_SAMPLES: usize = 10000000; - -#[test] -fn monte_carlo_nondimensional_equilibrium_radial_distribution() -{ - let (gamma, g_eq) = nondimensional_equilibrium_radial_distribution::(&GAMMA_MAX, &KAPPA, NUMBER_OF_SAMPLES); - gamma.iter().zip(g_eq.iter()).for_each(|output| - println!("{:?}", output) - ); -} +use polymers::physics::single_chain:: +{ + fjc::thermodynamics::isometric::monte_carlo::nondimensional_equilibrium_radial_distribution as frc_nondimensional_equilibrium_radial_distribution, + efjc::thermodynamics::isometric::monte_carlo::nondimensional_equilibrium_radial_distribution +}; + +const GAMMA_MAX: f64 = 1.01; +const KAPPA_LARGE: f64 = 1e5; +const NUMBER_OF_BINS: usize = 1_000; +const NUMBER_OF_LINKS: usize = 8; +const NUMBER_OF_SAMPLES: usize = 10_000_000; +const TOL: f64 = 5e-2; + +#[test] +fn monte_carlo_nondimensional_equilibrium_radial_distribution_fjc_limit() +{ + let (gamma, g_eq) = nondimensional_equilibrium_radial_distribution::(&GAMMA_MAX, &KAPPA_LARGE, NUMBER_OF_SAMPLES); + let (gamma_frc, g_eq_frc) = frc_nondimensional_equilibrium_radial_distribution::(NUMBER_OF_SAMPLES); + let mut residual = 0.0; + gamma_frc.iter().zip(g_eq_frc.iter()).for_each(|(gamma_frc_i, g_eq_frc_i)|{ + for j in 1..NUMBER_OF_BINS { + if gamma_frc_i < &gamma[j] { + residual = (g_eq[j - 1] + (g_eq[j] - g_eq[j - 1])/(gamma[j] - gamma[j - 1])*(gamma_frc_i - gamma[j - 1]) - g_eq_frc_i).abs(); + assert!(residual < TOL || residual/g_eq_frc_i < TOL); + break + } + } + }); +} diff --git a/tests/efrc.rs b/tests/efrc.rs index fca6a842..8fbc3c04 100644 --- a/tests/efrc.rs +++ b/tests/efrc.rs @@ -6,34 +6,27 @@ use polymers::physics::single_chain:: use std::f64::consts::PI; -const GAMMA_MAX: f64 = 1.5; -const KAPPA: f64 = 50.0; const KAPPA_LARGE: f64 = 1e5; -const NUMBER_OF_BINS: usize = 1000; +const NUMBER_OF_BINS: usize = 1_000; const NUMBER_OF_LINKS: usize = 8; -const NUMBER_OF_SAMPLES: usize = 10000000; -const THETA: f64 = PI/8.0; +const NUMBER_OF_SAMPLES: usize = 10_000_000; +const THETA: f64 = PI/4.0; const TOL: f64 = 5e-2; -#[test] -fn monte_carlo_nondimensional_equilibrium_radial_distribution() -{ - let (gamma, g_eq) = nondimensional_equilibrium_radial_distribution::(&GAMMA_MAX, &KAPPA, &THETA, NUMBER_OF_SAMPLES); - gamma.iter().zip(g_eq.iter()).for_each(|output| - println!("{:?}", output) - ); -} - - #[test] fn monte_carlo_nondimensional_equilibrium_radial_distribution_frc_limit() { - let gamma_max = (2.0 - 2.0*(PI - THETA).cos()).sqrt()/2.0; - let (_, g_eq) = nondimensional_equilibrium_radial_distribution::(&gamma_max, &KAPPA_LARGE, &THETA, NUMBER_OF_SAMPLES); - let (_, g_eq_frc) = frc_nondimensional_equilibrium_radial_distribution::(&THETA, NUMBER_OF_SAMPLES); + let gamma_max = 1.01 * (2.0 - 2.0*(PI - THETA).cos()).sqrt()/2.0; + let (gamma, g_eq) = nondimensional_equilibrium_radial_distribution::(&gamma_max, &KAPPA_LARGE, &THETA, NUMBER_OF_SAMPLES); + let (gamma_frc, g_eq_frc) = frc_nondimensional_equilibrium_radial_distribution::(&THETA, NUMBER_OF_SAMPLES); let mut residual = 0.0; - g_eq.iter().zip(g_eq_frc.iter()).for_each(|(g_eq_i, g_eq_frc_i)|{ - residual = (g_eq_i - g_eq_frc_i).abs(); - assert!(residual < TOL || residual/g_eq_frc_i < TOL || g_eq_i < &TOL); + gamma_frc.iter().zip(g_eq_frc.iter()).for_each(|(gamma_frc_i, g_eq_frc_i)|{ + for j in 1..NUMBER_OF_BINS { + if gamma_frc_i < &gamma[j] { + residual = (g_eq[j - 1] + (g_eq[j] - g_eq[j - 1])/(gamma[j] - gamma[j - 1])*(gamma_frc_i - gamma[j - 1]) - g_eq_frc_i).abs(); + assert!(residual < TOL || residual/g_eq_frc_i < TOL); + break + } + } }); -} \ No newline at end of file +} diff --git a/tests/fjc.rs b/tests/fjc.rs index 82966e27..ff4aa34d 100644 --- a/tests/fjc.rs +++ b/tests/fjc.rs @@ -4,9 +4,9 @@ use polymers::physics::single_chain::fjc::thermodynamics::isometric:: monte_carlo::nondimensional_equilibrium_radial_distribution }; -const NUMBER_OF_BINS: usize = 1000; +const NUMBER_OF_BINS: usize = 1_000; const NUMBER_OF_LINKS: usize = 8; -const NUMBER_OF_SAMPLES: usize = 10000000; +const NUMBER_OF_SAMPLES: usize = 10_000_000; const TOL: f64 = 5e-2; #[test] @@ -20,4 +20,4 @@ fn monte_carlo_nondimensional_equilibrium_radial_distribution() residual = (g_eq_i - &check).abs(); assert!(residual < TOL || residual/check < TOL || g_eq_i < &TOL); }); -} +} \ No newline at end of file diff --git a/tests/frc.rs b/tests/frc.rs index a6b6eea3..20e8e434 100644 --- a/tests/frc.rs +++ b/tests/frc.rs @@ -5,11 +5,17 @@ use polymers::physics::single_chain:: }; const KAPPA: f64 = 5.0/11.0; -const NUMBER_OF_BINS: usize = 1000; +const NUMBER_OF_BINS: usize = 1_000; const NUMBER_OF_LINKS: usize = 256; -const NUMBER_OF_SAMPLES: usize = 10000000; +const NUMBER_OF_SAMPLES: usize = 10_000_000; const TOL: f64 = 8e-2; +#[test] +fn todo() +{ + todo!("WLC analytic implementation seems to be wrong w.r.t. paper it came from and the Monte Carlo results.") +} + #[test] fn monte_carlo_nondimensional_equilibrium_radial_distribution_wlc_limit() {