mirror of
https://github.com/openmm/openmm
synced 2026-06-03 06:39:48 +09:00
e53bdc5eab
* Top level Python module is now "openmm" * Updated module names in examples * Updated module names in documentation * Updated module in CI scripts * Added deprecation warning
143 lines
4.5 KiB
Python
143 lines
4.5 KiB
Python
"""
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The function of this script is to render the Jinja2 templates in the current
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directory into input files for sphinx. It introspects the OpenMM Python module
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to find all of the classes and formats them for inclusion into the templates.
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"""
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from os.path import dirname, join, splitext, basename
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from glob import glob
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import inspect
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import jinja2
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import openmm
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import openmm.app
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def fullname(klass):
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return klass.__module__ + '.' + klass.__name__
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def library_template_variables():
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"""Create the data structure available to the Jinja2 renderer when
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filling in the templates.
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This function extracts all of classes in ``openmm.openmm`` and returns
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a dictionary with them grouped into three lists, the integrators, the forces,
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and the remainder (library_extras).
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A couple core classes are skipped, because they're included manually in the
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template.
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"""
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data = {
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'integrators': [],
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'forces': [],
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'library_extras': [],
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'units': [],
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}
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mm_klasses = inspect.getmembers(openmm, predicate=inspect.isclass)
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# gather all Force subclasses
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for name, klass in mm_klasses:
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if issubclass(klass, openmm.openmm.Force):
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data['forces'].append(fullname(klass))
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# gather all Integrator subclasses
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for _, klass in mm_klasses:
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if issubclass(klass, openmm.openmm.Integrator):
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data['integrators'].append(fullname(klass))
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# gather all extra subclasses in openmm.openmm
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# core classes that are already included in library.rst.jinja2
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exclude = ['openmm.openmm.Platform', 'openmm.openmm.Context',
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'openmm.openmm.System', 'openmm.openmm.State']
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exclude.extend(data['forces'])
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exclude.extend(data['integrators'])
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# these classes are useless and not worth documenting.
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exclude.extend([
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'openmm.openmm.SwigPyIterator',
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'openmm.openmm.OpenMMException'])
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for _, klass in mm_klasses:
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full = fullname(klass)
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if full not in exclude and not klass.__name__[0].islower():
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data['library_extras'].append(full)
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# gather units related classes
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unit_klasses = inspect.getmembers(openmm.unit, predicate=inspect.isclass)
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for name, klass in unit_klasses:
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data['units'].append(fullname(klass))
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return data
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def app_template_variables():
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"""Create the data structure available to the Jinja2 renderer when
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filling in the templates.
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This function extracts all of classes in ``openmm.app`` and returns
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a dictionary with them grouped into three lists, the reporters, the
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classes with the word "File" in the name, and the remainder.
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Four classes are skipped (see exclude), because they're included manually
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in the template.
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"""
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data = {
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'reporters': [],
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'fileclasses': [],
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'app_extras': [],
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}
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app_klasses = inspect.getmembers(openmm.app, predicate=inspect.isclass)
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# gather all Reporters
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for name, klass in app_klasses:
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if name.endswith('Reporter'):
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data['reporters'].append(fullname(klass))
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# gather all classes with "File" in the name
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for name, klass in app_klasses:
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if 'File' in name or 'CharmmParameterSet' in name:
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data['fileclasses'].append(fullname(klass))
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# gather all extra subclasses in openmm.app
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exclude = ['openmm.app.topology.Topology',
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'openmm.app.topology.Chain',
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'openmm.app.topology.Residue',
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'openmm.app.topology.Atom',
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'openmm.app.modeller.Modeller',
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'openmm.app.forcefield.ForceField',
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'openmm.app.simulation.Simulation']
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exclude.extend(data['reporters'])
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exclude.extend(data['fileclasses'])
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for _, klass in app_klasses:
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full = fullname(klass)
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if full not in exclude and not klass.__name__[0].islower():
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data['app_extras'].append(full)
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return data
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def main():
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here = dirname(__file__)
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templateLoader = jinja2.FileSystemLoader(here)
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templateEnv = jinja2.Environment(loader=templateLoader)
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data = library_template_variables()
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data.update(app_template_variables())
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for template_fn in map(basename, glob(join(here, '*.jinja2'))):
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output_fn = splitext(template_fn)[0]
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print('Rendering %s to %s...' % (template_fn, output_fn))
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template = templateEnv.get_template(template_fn)
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output_text = template.render(data)
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with open(output_fn, 'w') as f:
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f.write(output_text)
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if __name__ == '__main__':
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main()
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