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# Copyright 2013-2021 Lawrence Livermore National Security, LLC and other
# Spack Project Developers. See the top-level COPYRIGHT file for details.
#
# SPDX-License-Identifier: (Apache-2.0 OR MIT)
from spack import *
import sys
class AutodockVina(MakefilePackage):
"""AutoDock Vina is an open-source program for doing molecular docking"""
homepage = "http://vina.scripps.edu/"
url = "http://vina.scripps.edu/download/autodock_vina_1_1_2.tgz"
version('1_1_2', sha256='b86412d316960b1e4e319401719daf57ff009229d91654d623c3cf09339f6776')
depends_on('boost@1.65.0')
# Replacing depecrated function call of boost with current function call
patch('main.patch')
patch('split.patch')
@property
def build_directory(self):
if sys.platform == "darwin":
return join_path('build', 'mac', 'release')
else:
return join_path('build', 'linux', 'release')
def edit(self, spec, prefix):
with working_dir(self.build_directory):
makefile = FileFilter('Makefile')
makefile.filter('BOOST_INCLUDE = .*', 'BOOST_INCLUDE = %s' %
self.spec['boost'].prefix.include)
makefile.filter('C_PLATFORM=.*', 'C_PLATFORM=-pthread')
makefile.filter('GPP=.*', 'GPP=%s' % spack_cc)
mcp = FileFilter('../../makefile_common')
mcp.filter('LIBS = ', 'LIBS = -l stdc++ -lm ')
def build(self, spec, prefix):
with working_dir(self.build_directory):
make()
def install(self, spec, prefix):
with working_dir(self.build_directory):
mkdirp(prefix.bin)
install('vina', prefix.bin)
install('vina_split', prefix.bin)
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