# # This file is part of the GROMACS molecular simulation package. # # Copyright (c) 2009,2010,2011,2012,2013,2014, by the GROMACS development team, led by # Mark Abraham, David van der Spoel, Berk Hess, and Erik Lindahl, # and including many others, as listed in the AUTHORS file in the # top-level source directory and at http://www.gromacs.org. # # GROMACS is free software; you can redistribute it and/or # modify it under the terms of the GNU Lesser General Public License # as published by the Free Software Foundation; either version 2.1 # of the License, or (at your option) any later version. # # GROMACS is distributed in the hope that it will be useful, # but WITHOUT ANY WARRANTY; without even the implied warranty of # MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the GNU # Lesser General Public License for more details. # # You should have received a copy of the GNU Lesser General Public # License along with GROMACS; if not, see # http://www.gnu.org/licenses, or write to the Free Software Foundation, # Inc., 51 Franklin Street, Fifth Floor, Boston, MA 02110-1301 USA. # # If you want to redistribute modifications to GROMACS, please # consider that scientific software is very special. Version # control is crucial - bugs must be traceable. We will be happy to # consider code for inclusion in the official distribution, but # derived work must not be called official GROMACS. Details are found # in the README & COPYING files - if they are missing, get the # official version at http://www.gromacs.org. # # To help us fund GROMACS development, we humbly ask that you cite # the research papers on the package. Check out http://www.gromacs.org. # find_package(PythonLibrary REQUIRED) find_package(NumPy REQUIRED) find_package(SIP REQUIRED) include(SIPMacros) include(PythonMacros) include_directories( ${PYTHON_INCLUDE_PATH} ${SIP_INCLUDE_DIR} ${GROMACS_INCLUDE_DIRS} ${CMAKE_SOURCE_DIR}/src/python/include ${NUMPY_INCLUDE_DIRS} ) add_definitions(-DNPY_NO_DEPRECATED_API=NPY_1_7_API_VERSION) set(SIP_INCLUDES ${CMAKE_BINARY_DIR} sip) set(SIP_EXTRA_OPTIONS ${SIP_EXTRA_OPTIONS} -e -o) # This is needed for NumPy, which does not like code in many files set(SIP_CONCAT_PARTS 1) file(GLOB common_files_sip sip/*.sip) file(GLOB options_files_sip sip/options/*.sip) set(SIP_EXTRA_FILES_DEPEND ${options_files_sip} ${common_files_sip}) add_sip_python_module(gromacs.Options sip/options/Options.sip libgromacs) file(GLOB trajectoryanalysis_files_sip sip/trajectoryanalysis/*.sip) set(SIP_EXTRA_FILES_DEPEND ${trajectoryanalysis_files_sip} ${common_files_sip}) add_sip_python_module(gromacs.TrajectoryAnalysis sip/trajectoryanalysis/TrajectoryAnalysis.sip libgromacs) file(GLOB topology_files_sip sip/topology/*.sip) set(SIP_EXTRA_FILES_DEPEND ${topology_files_sip} ${common_files_sip}) add_sip_python_module(gromacs.Topology sip/topology/Topology.sip libgromacs) python_install(__init__.py ${PYTHON_SITE_PACKAGES_INSTALL_DIR}/gromacs)