2 # CMake project file for WHAM multichain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
68 set(UNRES_WHAM_M_PP_SRC
98 #================================================
99 # Set comipiler flags for different sourcefiles
100 #================================================
101 if (Fortran_COMPILER_NAME STREQUAL "ifort")
102 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
103 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
104 set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
105 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
106 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
108 set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
109 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
112 #=========================================
113 # Add MPI compiler flags
114 #=========================================
116 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
117 endif(UNRES_WITH_MPI)
119 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
121 #=========================================
122 # Settings for GAB force field
123 #=========================================
124 if(UNRES_MD_FF STREQUAL "GAB" )
125 # set preprocesor flags
126 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
128 #=========================================
129 # Settings for E0LL2Y force field
130 #=========================================
131 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
132 # set preprocesor flags
133 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
134 elseif(UNRES_MD_FF STREQUAL "4P")
135 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
136 endif(UNRES_MD_FF STREQUAL "GAB")
138 #=========================================
140 #=========================================
141 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
143 #=========================================
144 # System specific flags
145 #=========================================
146 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
147 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
148 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
150 #=========================================
151 # Compiler specific flags
152 #=========================================
154 if (Fortran_COMPILER_NAME STREQUAL "ifort")
155 # Add ifort preprocessor flags
156 set(CPPFLAGS "${CPPFLAGS} -DPGI")
157 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
158 # Add new gfortran flags
159 set(CPPFLAGS "${CPPFLAGS} -DG77")
160 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
161 # Add old gfortran flags
162 set(CPPFLAGS "${CPPFLAGS} -DG77")
163 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
164 set(CPPFLAGS "${CPPFLAGS} -DPGI")
165 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
166 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
167 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
168 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
170 #=========================================
171 # Add MPI preprocessor flags
172 #=========================================
173 set(CPPFLAGS "${CPPFLAGS} -DMPI")
175 #=========================================
176 # Add 64-bit specific preprocessor flags
177 #=========================================
178 if (architektura STREQUAL "64")
179 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
180 endif (architektura STREQUAL "64")
182 #=========================================
183 # Apply preprocesor flags to *.F files
184 #=========================================
185 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
188 #========================================
189 # Setting binary name
190 #========================================
191 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
193 #=========================================
194 # cinfo.f workaround for CMake
195 #=========================================
196 # get the current date
200 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
202 "C CMake generated file
204 include 'COMMON.IOUNITS'
205 write(iout,*)'++++ Compile info ++++'
206 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
209 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
210 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
211 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
212 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
213 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
214 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
215 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
218 " write(iout,*)'++++ End of compile info ++++'
223 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
225 #=========================================
226 # Set full unres CSA sources
227 #=========================================
228 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
230 #=========================================
232 #=========================================
233 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
234 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
235 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
236 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
238 #=========================================
240 #=========================================
241 # link MPI library (libmpich.a)
242 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
244 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
247 #=========================================
249 #=========================================
250 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
253 #=========================================
255 #=========================================
257 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
258 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
259 MESSAGE (STATUS "LAM MPI library detected")
260 set (boot_lam "-boot")
270 set (mpiexec "mpirun")
273 set (mpiexec "mpiexec")
276 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
280 #-----------------------------------------------------------------------------
281 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
282 #-----------------------------------------------------------------------------
283 DD=${CMAKE_SOURCE_DIR}/PARAM
284 export BONDPAR=$DD/bond_AM1_ext_dum.parm
285 export THETPAR=$DD/theta_abinitio_old_ext.parm
286 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
287 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
288 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
289 export ELEPAR=$DD/electr_631Gdp_ext.parm
290 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
291 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
292 export SCPPAR=$DD/scp_ext.parm
293 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
294 export THETPARPDB=$DD/thetaml_ext.5parm
295 export ROTPARPDB=$DD/scgauss_ext.parm
296 export PATTERN=$DD/patterns.cart
297 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
299 export SIDEP=$DD/contact_ext.3.parm
301 #-----------------------------------------------------------------------------
302 echo CTEST_FULL_OUTPUT
303 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
308 # File permissions workaround
310 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
311 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
312 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
315 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
316 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
317 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
320 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
321 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
323 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
324 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
326 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
327 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
330 if(UNRES_MD_FF STREQUAL "E0LL2Y")
331 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
332 endif(UNRES_MD_FF STREQUAL "E0LL2Y")