2 set(GMXPREPROCESS_SOURCES
36 gctio.c ionize.c runner.c
37 do_gct.c repl_ex.c xutils.c
38 md.c mdrun.c genalg.c md_openmm.c)
40 add_library(gmxpreprocess ${GMXPREPROCESS_SOURCES})
41 target_link_libraries(gmxpreprocess md)
42 set_target_properties(gmxpreprocess PROPERTIES OUTPUT_NAME "gmxpreprocess${GMX_LIBS_SUFFIX}" SOVERSION ${SOVERSION} INSTALL_NAME_DIR "${LIB_INSTALL_DIR}")
43 set_target_properties(md PROPERTIES OUTPUT_NAME "md${GMX_LIBS_SUFFIX}" SOVERSION ${SOVERSION} INSTALL_NAME_DIR "${LIB_INSTALL_DIR}")
47 add_subdirectory(gmx_gpu_utils)
48 include_directories(./gmx_gpu_utils ${OpenMM_INCLUDE_DIR})
49 link_directories(${OpenMM_LIBRARY_DIR})
50 # only define if this is a local build not a release
51 # we assume that the auto-generated version is not used &&
52 # version string does not contain "-dev" => it's a release build
53 if(NOT USE_VERSION_H AND NOT PROJECT_VERSION MATCHES ".*-dev.*")
54 add_definitions( -DOPENMM_PLUGIN_DIR="${OpenMM_PLUGIN_DIR}" )
56 add_definitions( -DOPENMM_PLUGIN_DIR="" )
58 add_library(openmm_api_wrapper openmm_wrapper.cpp)
59 target_link_libraries(openmm_api_wrapper gmx gmx_gpu_utils ${OpenMM_LIBRARIES})
60 # remove_definitions( -DOPENMM_PLUGIN_DIR="${OpenMM_PLUGIN_DIR}" ) # TODO where should this go?!
61 set(GMX_OPENMM_LIBRARIES openmm_api_wrapper gmx_gpu_utils ${OpenMM_LIBRARIES})
65 add_library(fahcore ${MDRUN_SOURCES})
68 list(APPEND GMX_EXTRA_LIBRARIES gmxpreprocess md)
70 add_executable(grompp grompp.c)
71 target_link_libraries(grompp ${GMX_EXTRA_LIBRARIES})
72 set_target_properties(grompp PROPERTIES OUTPUT_NAME "grompp${GMX_BINARY_SUFFIX}")
74 add_executable(tpbconv tpbconv.c)
75 target_link_libraries(tpbconv ${GMX_EXTRA_LIBRARIES})
76 set_target_properties(tpbconv PROPERTIES OUTPUT_NAME "tpbconv${GMX_BINARY_SUFFIX}")
78 add_executable(pdb2gmx pdb2gmx.c)
79 target_link_libraries(pdb2gmx ${GMX_EXTRA_LIBRARIES})
80 set_target_properties(pdb2gmx PROPERTIES OUTPUT_NAME "pdb2gmx${GMX_BINARY_SUFFIX}")
82 add_executable(g_protonate g_protonate.c)
83 target_link_libraries(g_protonate ${GMX_EXTRA_LIBRARIES})
84 set_target_properties(g_protonate PROPERTIES OUTPUT_NAME "g_protonate${GMX_BINARY_SUFFIX}")
86 add_executable(g_luck g_luck.c)
87 target_link_libraries(g_luck ${GMX_EXTRA_LIBRARIES})
88 set_target_properties(g_luck PROPERTIES OUTPUT_NAME "g_luck${GMX_BINARY_SUFFIX}")
90 add_executable(gmxdump gmxdump.c)
91 target_link_libraries(gmxdump ${GMX_EXTRA_LIBRARIES})
92 set_target_properties(gmxdump PROPERTIES OUTPUT_NAME "gmxdump${GMX_BINARY_SUFFIX}")
94 add_executable(g_x2top g_x2top.c)
95 target_link_libraries(g_x2top ${GMX_EXTRA_LIBRARIES})
96 set_target_properties(g_x2top PROPERTIES OUTPUT_NAME "g_x2top${GMX_BINARY_SUFFIX}")
98 add_executable(gmxcheck gmxcheck.c)
99 target_link_libraries(gmxcheck ${GMX_EXTRA_LIBRARIES})
100 set_target_properties(gmxcheck PROPERTIES OUTPUT_NAME "gmxcheck${GMX_BINARY_SUFFIX}")
102 add_executable(mdrun ${MDRUN_SOURCES})
103 target_link_libraries(mdrun ${GMX_EXTRA_LIBRARIES} ${GMX_OPENMM_LIBRARIES})
104 # set binary name to mdrun-gpu
106 set(_mdrun_exec_name "mdrun-gpu")
108 set(_mdrun_exec_name "mdrun${GMX_BINARY_SUFFIX}")
110 set_target_properties(mdrun PROPERTIES OUTPUT_NAME "${_mdrun_exec_name}")
112 # this is to circumvent the following MSVC error:
113 # warning LNK4098: defaultlib 'LIBCMT' conflicts with use of other libs
114 # fatal error LNK1169: one or more multiply defined symbols found
115 if(GMX_OPENMM AND MSVC)
116 set_target_properties(mdrun PROPERTIES LINK_FLAGS "/NODEFAULTLIB:LIBCMT")
130 gmxpreprocess DESTINATION ${LIB_INSTALL_DIR}
131 RUNTIME DESTINATION ${BIN_INSTALL_DIR})
134 get_target_property(MDRUN_PATH mdrun LOCATION)
135 add_custom_target(install-mdrun
136 COMMAND ${CMAKE_COMMAND} -E copy "${MDRUN_PATH}"
137 "${CMAKE_INSTALL_PREFIX}/bin/${_mdrun_exec_name}"
139 COMMENT "Installing mdrun")
143 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libgmxpreprocess.pc.cmakein ${CMAKE_CURRENT_BINARY_DIR}/libgmxpreprocess.pc @ONLY)
144 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libgmxpreprocess.pc DESTINATION ${LIB_INSTALL_DIR}/pkgconfig
145 RENAME "libgmxpreprocess${GMX_LIBS_SUFFIX}.pc")