Commit 532f2bd6 authored by Robert McGibbon's avatar Robert McGibbon
Browse files

Update some docstrings

parent 5246ed6a
#
"""
setup.py: Used for building python wrappers for Simbios' OpenMM library.
"""
__author__ = "Randall J. Radmer"
__author__ = "Peter Eastman"
__version__ = "1.0"
import ast
......@@ -159,11 +154,11 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
setupKeywords["description"] = \
"Python wrapper for OpenMM (a C++ MD package)"
setupKeywords["long_description"] = \
"""OpenMM is a library which provides tools for modern molecular
modeling simulation. As a library it can be hooked into any code,
allowing that code to do molecular modeling with minimal extra
coding (https://simtk.org/home/openmm). This Python package
gives access to the OpenMM API.
"""OpenMM is a toolkit for molecular simulation. It can be used either as a
stand-alone application for running simulations, or as a library you call
from your own code. It provides a combination of extreme flexibility
(through custom forces and integrators), openness, and high performance
(especially on recent GPUs) that make it truly unique among simulation codes.
"""
define_macros = [('MAJOR_VERSION', major_version_num),
......@@ -182,7 +177,7 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
for ii in range(len(libraries)):
libraries[ii]="%s_d" % libraries[ii]
sys.stdout.write("%s\n" % libraries[ii])
openmm_include_path = os.getenv('OPENMM_INCLUDE_PATH')
if not openmm_include_path:
reportError("Set OPENMM_INCLUDE_PATH to point to the include directory for OpenMM")
......@@ -199,8 +194,8 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
extra_compile_args.append('/EHsc')
else:
if platform.system() == 'Darwin':
extra_compile_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7']
extra_link_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7', '-Wl', '-rpath', openmm_lib_path]
extra_compile_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7']
extra_link_args += ['-stdlib=libc++', '-mmacosx-version-min=10.7', '-Wl', '-rpath', openmm_lib_path]
library_dirs=[openmm_lib_path]
include_dirs=openmm_include_path.split(';')
......@@ -223,11 +218,11 @@ def buildKeywordDictionary(major_version_num=MAJOR_VERSION_NUM,
for key in sorted(iter(setupKeywords)):
value = setupKeywords[key]
outputString += key.rjust(firstTab) + str( value ).rjust(secondTab) + "\n"
sys.stdout.write("%s" % outputString)
return setupKeywords
def main():
if sys.version_info < (2, 6):
......
"""OpenMM is a toolkit for molecular simulation. It can be used either as a
stand-alone application for running simulations, or as a library you call
from your own code. It provides a combination of extreme flexibility
(through custom forces and integrators), openness, and high performance
(especially on recent GPUs) that make it truly unique among simulation codes.
"""
Package simtk.openmm
This package wraps the simtk.openmm.openmm module.
When imported, it loads the swig module and then does some magic
to make the POSIX function "dlopen" work on Linux.
It also tries to load any plugin modules it can find.
"""
__author__ = "Randall J. Radmer"
__author__ = "Peter Eastman"
import os, os.path
import sys
......
%define DOCSTRING
"PyOpenMM is a Python application programming interface (API) to be
used for performing molecular dynamics (MD) simulations on various
computer architectures (including GPUs). It is implemented in Python
and C/C++, and provides a Python interface to the OpenMM libraries
(see https://simtk.org/home/openmm for OpenMM details). The primary
motivation for creating PyOpenMM is to make it possible to write
GPU-accelerated MD code in pure Python.
See https://simtk.org/home/pyopenmm for details"
%enddef
%module (docstring=DOCSTRING) openmm
%include "factory.i"
%include "std_string.i"
%include "std_iostream.i"
......
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