2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
95 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
109 energy_p_new_barrier.F
110 energy_p_new-sep_barrier.F
156 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
157 set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
158 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
161 #================================================
162 # Set comipiler flags for different sourcefiles
163 #================================================
164 if (Fortran_COMPILER_NAME STREQUAL "ifort")
165 set(FFLAGS0 "-ip -w" )
166 set(FFLAGS1 "-w -g -d2 -CA -CB" )
167 set(FFLAGS2 "-w -g -00 ")
168 set(FFLAGS3 "-w -ipo " )
169 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
170 set(FFLAGS0 "-std=legacy -I. " )
171 set(FFLAGS1 "-std=legacy -g -I. " )
172 set(FFLAGS2 "-std=legacy -I. ")
173 set(FFLAGS3 "-std=legacy -I. " )
174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
177 # Add MPI compiler flags
179 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
180 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
181 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
182 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
183 endif(UNRES_WITH_MPI)
185 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
186 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
187 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
188 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
190 #=========================================
191 # Settings for GAB force field
192 #=========================================
193 if(UNRES_MD_FF STREQUAL "GAB" )
194 # set preprocesor flags
195 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
197 #=========================================
198 # Settings for E0LL2Y force field
199 #=========================================
200 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
201 # set preprocesor flags
202 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
203 endif(UNRES_MD_FF STREQUAL "GAB")
206 #=========================================
207 # System specific flags
208 #=========================================
209 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
210 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
211 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
214 #=========================================
215 # Compiler specific flags
216 #=========================================
218 if (Fortran_COMPILER_NAME STREQUAL "ifort")
219 # Add ifort preprocessor flags
220 set(CPPFLAGS "${CPPFLAGS} -DPGI")
221 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
222 # Add new gfortran flags
223 set(CPPFLAGS "${CPPFLAGS} -DG77")
224 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
225 # Add old gfortran flags
226 set(CPPFLAGS "${CPPFLAGS} -DG77")
227 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
230 #=========================================
231 # Add MPI preprocessor flags
232 #=========================================
234 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
235 endif(UNRES_WITH_MPI)
238 #=========================================
239 # add 64-bit specific preprocessor flags
240 #=========================================
241 if (architektura STREQUAL "64")
242 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
243 endif (architektura STREQUAL "64")
247 # Apply preprocesor flags to *.F files
248 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
250 # Apply preprocesor flags to proc_proc.c
251 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
254 #========================================
255 # Setting binary name
256 #========================================
259 set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
262 set(UNRES_BIN "unresMD-M_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
263 endif(UNRES_WITH_MPI)
265 #=========================================
266 # cinfo.f workaround for cmake
267 #=========================================
268 # get the current date
271 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
273 "C CMake generated file
275 include 'COMMON.IOUNITS'
276 write(iout,*)'++++ Compile info ++++'
277 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
280 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
281 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
282 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
283 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
284 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
285 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
286 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
289 " write(iout,*)'++++ End of compile info ++++'
295 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
297 #=========================================
298 # Set full unres MD-M sources
299 #=========================================
300 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
302 #=========================================
304 #=========================================
305 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
306 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
307 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
308 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
310 #=========================================
312 #=========================================
313 # link MPI library (libmpich.a)
315 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
316 endif(UNRES_WITH_MPI)
318 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
319 target_link_libraries( UNRES_BIN-MD-M xdrf )
321 #=========================================
323 #=========================================
324 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX})
326 #=========================================
328 #=========================================
330 #-- Copy all the data files from the test directory into the source directory
331 #SET(UNRES_TEST_FILES
335 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
336 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
337 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
338 # ADD_CUSTOM_COMMAND (
339 # TARGET ${UNRES_BIN}
341 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
343 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
345 #=========================================
346 # Generate data test files
347 #=========================================
349 #if(NOT UNRES_WITH_MPI)
351 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
353 #endif(NOT UNRES_WITH_MPI)