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36 set(GMXPREPROCESS_SOURCES
73 gctio.c ionize.c runner.c
74 do_gct.c repl_ex.c xutils.c pme_loadbal.c
75 md.c mdrun.c genalg.c membed.c
78 add_library(gmxpreprocess ${GMXPREPROCESS_SOURCES})
79 target_link_libraries(gmxpreprocess md)
80 set_target_properties(gmxpreprocess PROPERTIES OUTPUT_NAME "gmxpreprocess${GMX_LIBS_SUFFIX}" SOVERSION ${SOVERSION} INSTALL_NAME_DIR "${LIB_INSTALL_DIR}"
81 COMPILE_FLAGS "${OpenMP_C_FLAGS}")
84 if(GMX_GPU OR GMX_OPENMM)
85 include_directories(${CMAKE_SOURCE_DIR}/src/gmxlib/gpu_utils)
89 include_directories(${OpenMM_INCLUDE_DIR})
90 link_directories(${OpenMM_LIBRARY_DIR})
91 # with this define no evn.var. is needed with OPENMM_PLUGIN_DIR
92 # if the same OpenMM installation is used for running and building
93 add_definitions( -DOPENMM_PLUGIN_DIR="${OpenMM_PLUGIN_DIR}" )
94 file(TO_CMAKE_PATH ${OpenMM_PLUGIN_DIR} _path)
95 add_library(openmm_api_wrapper STATIC openmm_wrapper.cpp)
96 target_link_libraries(openmm_api_wrapper ${OpenMM_LIBRARIES})
97 set(GMX_OPENMM_LIBRARIES openmm_api_wrapper ${OpenMM_LIBRARIES})
100 if(GMX_GPU OR GMX_OPENMM OR GMX_FORCE_CXX)
101 set_source_files_properties(main.c PROPERTIES LANGUAGE CXX)
102 if ("${CMAKE_CXX_COMPILER_ID}" STREQUAL "Clang")
103 set_source_files_properties(main.c PROPERTIES COMPILE_FLAGS "-x c++")
108 add_library(fahcore ${MDRUN_SOURCES})
111 list(APPEND GMX_EXTRA_LIBRARIES gmxpreprocess md ${OpenMP_LINKER_FLAGS})
113 set(GMX_KERNEL_PROGRAMS
114 grompp tpbconv pdb2gmx g_protonate g_luck gmxdump g_x2top gmxcheck)
116 foreach(PROGRAM ${GMX_KERNEL_PROGRAMS})
117 add_executable(${PROGRAM} ${PROGRAM}.c main.c)
118 if (NOT ${PROGRAM} STREQUAL "g_luck")
119 gmx_add_man_page(${PROGRAM})
121 target_link_libraries(${PROGRAM} ${GMX_EXTRA_LIBRARIES})
122 set_target_properties(${PROGRAM} PROPERTIES OUTPUT_NAME "${PROGRAM}${GMX_BINARY_SUFFIX}")
125 add_executable(mdrun ${MDRUN_SOURCES} main.c)
126 gmx_add_man_page(mdrun)
127 target_link_libraries(mdrun ${GMX_EXTRA_LIBRARIES} ${GMX_OPENMM_LIBRARIES})
128 set_target_properties(mdrun PROPERTIES OUTPUT_NAME "mdrun${GMX_BINARY_SUFFIX}" COMPILE_FLAGS "${OpenMP_C_FLAGS}")
130 # this is to circumvent the following MSVC error:
131 # warning LNK4098: defaultlib 'LIBCMT' conflicts with use of other libs
132 # fatal error LNK1169: one or more multiply defined symbols found
133 if(GMX_OPENMM AND MSVC)
134 set_target_properties(mdrun PROPERTIES LINK_FLAGS "/NODEFAULTLIB:LIBCMT")
137 # Construct component groups for installation; note that a component may
138 # belong to only one group
139 foreach(PROGRAM ${GMX_KERNEL_PROGRAMS})
140 set(CPACK_COMPONENT_${PROGRAM}_GROUP tools)
142 set(CPACK_COMPONENT_MDRUN_GROUP mdrun)
144 foreach(PROGRAM ${GMX_KERNEL_PROGRAMS} mdrun)
145 # Manage CPack component dependencies
146 set(CPACK_COMPONENT_${PROGRAM}_DEPENDS libraries libraries-gmxpreprocess)
148 # Create custom install-xxxx target
149 if (BUILD_SHARED_LIBS)
150 # If shared libraries are used, we need to install the libraries in
151 # addition to the mdrun binary.
152 add_custom_target(install-${PROGRAM}
153 COMMAND ${CMAKE_COMMAND} -DCOMPONENT=libraries
154 -P ${CMAKE_BINARY_DIR}/cmake_install.cmake
155 COMMAND ${CMAKE_COMMAND} -DCOMPONENT=libraries-gmxpreprocess
156 -P ${CMAKE_BINARY_DIR}/cmake_install.cmake
157 COMMAND ${CMAKE_COMMAND} -DCOMPONENT=${PROGRAM}
158 -P ${CMAKE_BINARY_DIR}/cmake_install.cmake
159 COMMENT "Installing ${PROGRAM}")
161 add_custom_target(install-${PROGRAM}
162 COMMAND ${CMAKE_COMMAND} -DCOMPONENT=${PROGRAM}
163 -P ${CMAKE_BINARY_DIR}/cmake_install.cmake
164 COMMENT "Installing ${PROGRAM}")
166 add_dependencies(install-${PROGRAM} ${PROGRAM})
168 # Finally, trigger installation
172 DESTINATION ${BIN_INSTALL_DIR}
176 install(TARGETS gmxpreprocess DESTINATION ${LIB_INSTALL_DIR} COMPONENT libraries-gmxpreprocess)
178 if (INSTALL_CUDART_LIB) #can be set manual by user
179 if (GMX_OPENMM OR GMX_GPU)
180 foreach(CUDA_LIB ${CUDA_LIBRARIES})
181 string(REGEX MATCH "cudart" IS_CUDART ${CUDA_LIB})
182 if(IS_CUDART) #libcuda should not be installed
183 #install also name-links (linker uses those)
184 file(GLOB CUDA_LIBS ${CUDA_LIB}*)
185 install(FILES ${CUDA_LIBS} DESTINATION
186 ${LIB_INSTALL_DIR} COMPONENT libraries)
190 message(WARNING "INSTALL_CUDART_LIB only makes sense with GMX_OPENMM or GMX_GPU")
195 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libgmxpreprocess.pc.cmakein ${CMAKE_CURRENT_BINARY_DIR}/libgmxpreprocess.pc @ONLY)
196 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libgmxpreprocess.pc
197 DESTINATION ${LIB_INSTALL_DIR}/pkgconfig
198 RENAME "libgmxpreprocess${GMX_LIBS_SUFFIX}.pc"
199 COMPONENT development)