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}")
43 set_target_properties(md PROPERTIES OUTPUT_NAME "md${GMX_LIBS_SUFFIX}")
46 add_subdirectory(gmx_gpu_utils)
47 include_directories(./gmx_gpu_utils ${OpenMM_INCLUDE_DIR})
48 link_directories(${OpenMM_LIBRARY_DIR})
49 # only define if this is a local build not a release
50 # we assume that the auto-generated version is not used &&
51 # version string does not contain "-dev" => it's a release build
52 if(NOT USE_VERSION_H AND NOT PROJECT_VERSION MATCHES ".*-dev.*")
53 add_definitions( -DOPENMM_PLUGIN_DIR="${OpenMM_PLUGIN_DIR}" )
55 add_definitions( -DOPENMM_PLUGIN_DIR="" )
57 add_library(openmm_api_wrapper openmm_wrapper.cpp)
58 # remove_definitions( -DOPENMM_PLUGIN_DIR="${OpenMM_PLUGIN_DIR}" ) # TODO where should this go?!
59 set(GMX_OPENMM_LIBRARIES openmm_api_wrapper gmx_gpu_utils OpenMM)
63 add_library(fahcore ${MDRUN_SOURCES})
66 list(APPEND GMX_EXTRA_LIBRARIES gmxpreprocess md)
68 add_executable(grompp grompp.c)
69 target_link_libraries(grompp ${GMX_EXTRA_LIBRARIES})
70 set_target_properties(grompp PROPERTIES OUTPUT_NAME "grompp${GMX_BINARY_SUFFIX}")
72 add_executable(tpbconv tpbconv.c)
73 target_link_libraries(tpbconv ${GMX_EXTRA_LIBRARIES})
74 set_target_properties(tpbconv PROPERTIES OUTPUT_NAME "tpbconv${GMX_BINARY_SUFFIX}")
76 add_executable(pdb2gmx pdb2gmx.c)
77 target_link_libraries(pdb2gmx ${GMX_EXTRA_LIBRARIES})
78 set_target_properties(pdb2gmx PROPERTIES OUTPUT_NAME "pdb2gmx${GMX_BINARY_SUFFIX}")
80 add_executable(g_protonate g_protonate.c)
81 target_link_libraries(g_protonate ${GMX_EXTRA_LIBRARIES})
82 set_target_properties(g_protonate PROPERTIES OUTPUT_NAME "g_protonate${GMX_BINARY_SUFFIX}")
84 add_executable(g_luck g_luck.c)
85 target_link_libraries(g_luck ${GMX_EXTRA_LIBRARIES})
86 set_target_properties(g_luck PROPERTIES OUTPUT_NAME "g_luck${GMX_BINARY_SUFFIX}")
88 add_executable(gmxdump gmxdump.c)
89 target_link_libraries(gmxdump ${GMX_EXTRA_LIBRARIES})
90 set_target_properties(gmxdump PROPERTIES OUTPUT_NAME "gmxdump${GMX_BINARY_SUFFIX}")
92 add_executable(g_x2top g_x2top.c)
93 target_link_libraries(g_x2top ${GMX_EXTRA_LIBRARIES})
94 set_target_properties(g_x2top PROPERTIES OUTPUT_NAME "g_x2top${GMX_BINARY_SUFFIX}")
96 add_executable(gmxcheck gmxcheck.c)
97 target_link_libraries(gmxcheck ${GMX_EXTRA_LIBRARIES})
98 set_target_properties(gmxcheck PROPERTIES OUTPUT_NAME "gmxcheck${GMX_BINARY_SUFFIX}")
100 add_executable(mdrun ${MDRUN_SOURCES})
101 target_link_libraries(mdrun ${GMX_EXTRA_LIBRARIES} ${GMX_OPENMM_LIBRARIES})
102 # set binary name to mdrun-gpu
104 set(_mdrun_exec_name "mdrun-gpu")
106 set(_mdrun_exec_name "mdrun${GMX_BINARY_SUFFIX}")
108 set_target_properties(mdrun PROPERTIES OUTPUT_NAME "${_mdrun_exec_name}")
110 # this is to circumvent the following MSVC error:
111 # warning LNK4098: defaultlib 'LIBCMT' conflicts with use of other libs
112 # fatal error LNK1169: one or more multiply defined symbols found
113 if(GMX_OPENMM AND MSVC)
114 set_target_properties(mdrun PROPERTIES LINK_FLAGS "/NODEFAULTLIB:LIBCMT")
128 gmxpreprocess DESTINATION ${LIB_INSTALL_DIR}
129 RUNTIME DESTINATION ${BIN_INSTALL_DIR})
132 get_target_property(MDRUN_PATH mdrun LOCATION)
133 add_custom_target(install-mdrun
134 COMMAND ${CMAKE_COMMAND} -E copy "${MDRUN_PATH}"
135 "${CMAKE_INSTALL_PREFIX}/bin/${_mdrun_exec_name}"
137 COMMENT "Installing mdrun")
141 configure_file(${CMAKE_CURRENT_SOURCE_DIR}/libgmxpreprocess.pc.cmakein ${CMAKE_CURRENT_BINARY_DIR}/libgmxpreprocess.pc @ONLY)
142 install(FILES ${CMAKE_CURRENT_BINARY_DIR}/libgmxpreprocess.pc DESTINATION ${LIB_INSTALL_DIR}/pkgconfig
143 RENAME "libgmxpreprocess${GMX_LIBS_SUFFIX}.pc")