Docs/live examples

.gitignore

@@ -1,6 +1,7 @@
 *.log
 *.pyc
 .idea/*
+venv
 coverage
 tests_dataset/*/
 cmake-build-*

build_docs.sh

@@ -1,5 +1,6 @@
 #!/bin/bash
 
 python -m pip install -r docs/requirements.txt
+export TEST_DATA_PATH=$PWD/tests_dataset
 make -C ./docs html
 touch ./docs/build/html/.nojekyll

docs/.gitignore

@@ -1 +1,3 @@
 build
+auto_examples
+*.pdb

docs/requirements.txt

@@ -1,3 +1,8 @@
 sphinx
 sphinx-autodoc-annotation
 sphinx-rtd-theme
+sphinx-gallery
+matplotlib
+Pillow
+tabulate
+biopython

docs/source/conf.py

@@ -42,6 +42,7 @@
     'sphinx.ext.mathjax',
     'sphinx.ext.autodoc',
     'sphinx_autodoc_annotation',
+    'sphinx_gallery.gen_gallery',
 ]
 
 autosummary_generate = True
@@ -318,7 +319,7 @@ def process_docs(app, objtype, fullname, object, options, docstringlines):
 
 
 def skip(app, what, name, obj, skip, options):
-    skip_list = [ "__module__","__weakref__"]
+    skip_list = [ "__module__", "__weakref__"]
     if name in skip_list:
         return True
     return skip
@@ -328,3 +329,19 @@ def setup(app):
     app.connect('autodoc-process-signature', strip_argumet_types)
     app.connect('autodoc-process-docstring', process_docs)
     app.connect("autodoc-skip-member", skip)
+
+import os
+
+sphinx_gallery_conf = {
+    # path to your examples scripts
+    'examples_dirs': './examples',
+    # path where to save gallery generated examples
+    'gallery_dirs': 'auto_examples',
+    'filename_pattern': '/',
+    'default_thumb_file': os.path.abspath('images/python-logo.png'),
+    'line_numbers': True,
+
+    'expected_failing_examples': [
+        'examples/PDB/read_pdb_errors.py',
+    ]
+}

docs/source/examples/PDB/README.txt

@@ -0,0 +1,7 @@
+
+
+Read/Write PDB files
+--------------------
+
+
+

docs/source/examples/PDB/read_pdb_errors.py

@@ -0,0 +1,26 @@
+"""
+
+PDB read with errors
+--------------------
+
+If your PDB is arbitrary formatted it might be successfully read but
+the result might be unexpected.
+
+Most likely you will get messed atom/residue ids, wrong coordinates or if you are lucky an Exception which will tell you
+what is wrong with your PDB file.
+
+Please see how to read non-standard, but well-formatted pdb file: :ref:`read-write-non-standard-pdb`
+
+"""
+
+import pyxmolpp2
+import os
+
+pdb_filename = os.path.join(os.environ["TEST_DATA_PATH"], "trjtool/GB1/run00001.pdb")
+
+# Define a PDB file with standard records fields layout
+pdb_file = pyxmolpp2.pdb.PdbFile(pdb_filename)
+
+##############################################################################
+# Failed read:
+frame = pdb_file.get_frame()

docs/source/examples/PDB/read_write_non_standard_pdb.py

@@ -0,0 +1,45 @@
+"""
+
+.. _read-write-non-standard-pdb:
+
+Non-standard PDB io
+-------------------
+
+``pyxmolpp2`` supports reading/writing non-standard PDB files. To read such file you need to specify
+a set of new records (usually based on :py:class:`~pyxmolpp2.pdb.StandardPdbRecords` records).
+
+Full set of available :py:class:`~pyxmolpp2.pdb.RecordName`,  :py:class:`~pyxmolpp2.pdb.FiledName` and standard values you can find `here <https://github.com/sizmailov/pyxmolpp2/blob/master/src/xmol/pdb/BundledPDBRecordTypesBaseInit.cpp#L32>`_
+
+
+"""
+
+import pyxmolpp2
+from pyxmolpp2.pdb import AlteredPdbRecords, StandardPdbRecords, FieldName, RecordName, PdbFile
+import os
+
+# Create PDB records description based on standard records
+altered_records = AlteredPdbRecords(pyxmolpp2.pdb.StandardPdbRecords.instance())
+
+# Expand ATOM.serial record to columns 7-12
+altered_records.alter_record(RecordName("ATOM"), FieldName("serial"), [7, 12])
+
+pdb_filename = os.path.join(os.environ["TEST_DATA_PATH"], "trjtool/GB1/run00001.pdb")
+
+# Define a PDB file with altered records fields layout
+pdb_file = PdbFile(pdb_filename, altered_records)
+
+# Read all frames (i.e. MODELS) from PDB
+frames = pdb_file.get_frames()
+
+# Print some info about frames
+print("PDB contains %d MODELS: " % len(frames))
+for frame in frames:
+    print("\tMODEL #%d contains %d molecules, total %d atoms" % (
+        frame.index,
+        frame.asChains.size,
+        frame.asAtoms.size
+    ))
+
+
+# Write first model to PDB file using altered records
+frames[0].to_pdb("out.pdb", altered_records)

docs/source/examples/PDB/read_write_standard_pdb.py

@@ -0,0 +1,31 @@
+"""
+
+Standard PDB io
+---------------
+
+"""
+
+import pyxmolpp2
+import os
+
+pdb_filename = os.path.join(os.environ["TEST_DATA_PATH"], "pdb/rcsb/1PGB.pdb")
+
+# Define a PDB file with standard records fields layout
+pdb_file = pyxmolpp2.pdb.PdbFile(pdb_filename)
+
+# Read all frames (i.e. MODELS) from PDB
+frames = pdb_file.get_frames()
+
+
+# Print some info about frames
+print("PDB contains %d MODELS: " % len(frames))
+for frame in frames:
+    print("\tMODEL #%d contains %d molecules, total %d atoms" % (
+        frame.index,
+        frame.asChains.size,
+        frame.asAtoms.size
+    ))
+
+
+# Write first model to PDB file using altered records
+frames[0].to_pdb("out.pdb")

docs/source/examples/README.txt

@@ -0,0 +1,6 @@
+
+
+Examples gallery
+================
+
+Here you can find typical usages of the library

docs/source/examples/basics/FCRA.py

@@ -0,0 +1,123 @@
+"""
+
+
+.. |Atom| replace:: :py:class:`~pyxmolpp2.polymer.Atom`
+.. |Residue| replace:: :py:class:`~pyxmolpp2.polymer.Residue`
+.. |Chain| replace:: :py:class:`~pyxmolpp2.polymer.Chain`
+.. |Frame| replace:: :py:class:`~pyxmolpp2.polymer.Frame`
+
+.. |AtomSelection| replace:: :py:class:`~pyxmolpp2.polymer.AtomSelection`
+.. |ResidueSelection| replace:: :py:class:`~pyxmolpp2.polymer.ResidueSelection`
+.. |ChainSelection| replace:: :py:class:`~pyxmolpp2.polymer.ChainSelection`
+
+
+
+Frame/Chain/Residue/Atom hierarchy
+----------------------------------
+
+
+The `pyxmolpp2` library implements |Frame|/|Chain|/|Residue|/|Atom| hierarchy to represent a molecular system.
+
+Every |Atom| exists as a part of some |Residue|. |Residue| is always a part of |Chain|. |Chain| is always a part of |Frame|.
+
+For instance this implies that you can not create an |Atom| without pre-existed |Residue|.
+Why not allow ``Atom.residue`` to be :py:class:`None` if Atom exists by it's own?
+The choice was between flexibility of construction code versus complexity of it's further usage.
+The rationale behind that design decision is fact that expression ``atom.residue.chain.frame.index``
+is always correct, and no `not-None` checks are required. Such checks across the library and user code would
+increases it's complexity and make it more prone to errors.
+
+
+
+.. danger::
+    |Atom|/|Residue|/|Chain| is alive until it's |Frame| exists. |Frame| exists until python holds a reference to it.
+    No frame - no game.
+
+
+"""
+
+
+import pyxmolpp2
+import os
+
+pdb_filename = os.path.join(os.environ["TEST_DATA_PATH"], "pdb/rcsb/1UBQ.pdb")
+pdb_file = pyxmolpp2.pdb.PdbFile(pdb_filename)
+
+frame = pdb_file.get_frame()
+
+##############################################################################
+
+# print chain names of 1UBQ entry
+print([ chain.name.str for chain in frame.asChains ])
+
+##############################################################################
+
+# print residue names of 1UBQ entry
+print([ res.name.str for res in frame.asResidues])
+
+##############################################################################
+# print info about first atom:
+a = frame.asAtoms[0]
+from tabulate import tabulate
+
+print(tabulate([
+    ("name", a.name),
+    ("id", a.id),
+    ("[x,y,z]", a.r),
+    ("rId", a.rId),
+    ("rName", a.rName),
+    ("cName", a.cName),
+]))
+
+##############################################################################
+# we can find frame by atom
+assert a.frame == frame
+
+##############################################################################
+# If you destroy all references to frame it will be eliminated with all it's content
+
+asel = frame.asAtoms    # valid as long reference to frame exists
+rsel = frame.asResidues # valid as long reference to frame exists
+csel = frame.asChains   # valid as long reference to frame exists
+a = frame.asAtoms[0]    # valid as long reference to frame exists
+
+##############################################################################
+# Let's `accidentally` destroy frame, by dropping only reference:
+frame = None
+
+
+##############################################################################
+try:
+    print(asel[0])
+except pyxmolpp2.polymer.DeadAtomSelectionAccess as e:
+    print("AtomSelection error:")
+    print(e)
+    pass
+
+##############################################################################
+try:
+    print(rsel[0])
+except pyxmolpp2.polymer.DeadResidueSelectionAccess as e:
+    print("ResidueSelection error:")
+    print(e)
+    pass
+
+##############################################################################
+try:
+    print(csel[0])
+except pyxmolpp2.polymer.DeadChainSelectionAccess as e:
+    print("ChainSelection error:")
+    print(e)
+    pass
+
+##############################################################################
+
+
+
+##############################################################################
+try:
+    print(a.name)
+except RuntimeError as e:
+    print("Atom access error:")
+    print(e)
+    pass

docs/source/examples/basics/README.txt

@@ -0,0 +1,3 @@
+
+Basics
+------