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setup.py
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setup.py
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"""
Created on 25/02/2013
@author: victor
"""
from distutils.core import setup, Extension
import numpy
import distutils.sysconfig
import os
def read(fname):
return open(os.path.join(os.path.dirname(__file__), fname)).read()
setup(
name = 'pyRMSD',
version = '4.2.1',
description = 'pyRMSD is a small Python package that aims to offer an integrative and \
efficient way of performing RMSD calculations of large sets of structures. It is specially \
tuned to do fast collective RMSD calculations, as pairwise RMSD matrices.',
author = 'Victor Alejandro Gil Sepulveda',
author_email = '[email protected]',
url = 'https://github.com/victor-gil-sepulveda/pyRMSD.git',
packages = [
'pyRMSD',
'pyRMSD.utils'
],
package_dir = {'pyRMSD':'./pyRMSD'},
py_modules = [
'pyRMSD.availableCalculators',
'pyRMSD.matrixHandler',
'pyRMSD.RMSDCalculator',
'pyRMSD.utils.proteinReading',
'pyRMSD.symmTools'
],
include_dirs = [
numpy.get_include(),
distutils.sysconfig.get_python_inc()
],
ext_modules = [
Extension('pyRMSD.pdbReader',[
'src/pdbreaderlite/PDBReader.cpp',
'src/pdbreaderlite/PDBReaderObject.cpp'
]),
Extension('pyRMSD.condensedMatrix', [
'src/matrix/Matrix.cpp',
'src/matrix/Statistics.cpp'
]),
Extension(
'pyRMSD.calculators',
sources = [
'src/python/pyRMSD.cpp',
'src/calculators/RMSDTools.cpp',
'src/calculators/RMSDCalculator.cpp',
'src/calculators/RMSDCalculationData.cpp',
'src/calculators/KernelFunctions.cpp',
'src/calculators/factory/RMSDCalculatorFactory.cpp',
'src/calculators/KABSCH/KABSCHSerialKernel.cpp',
'src/calculators/KABSCH/KABSCHOmpKernel.cpp',
'src/calculators/QTRFIT/QTRFITSerialKernel.cpp',
'src/calculators/QTRFIT/QTRFITOmpKernel.cpp',
'src/calculators/QCP/QCPSerialKernel.cpp',
'src/calculators/QCP/QCPSerialFloatKernel.cpp',
'src/calculators/QCP/QCPOmpKernel.cpp',
'src/calculators/NOSUP/NOSUPSerialKernel.cpp',
'src/calculators/NOSUP/NOSUPOmpKernel.cpp',
],
extra_compile_args = ['-fopenmp','-O3'],
extra_link_args = ['-fopenmp']
)
],
license = 'LICENSE.txt',
long_description = read('README.rst'),
install_requires=[
"numpy >= 1.6.1"
],
)