2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # build the xdrf library
9 #================================
10 #add_subdirectory(xdrf)
12 #================================
13 # Set source file lists
14 #================================
98 if (Fortran_COMPILER_NAME STREQUAL "ifort")
99 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
101 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F )
102 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
105 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
119 energy_p_new_barrier.F
120 energy_p_new-sep_barrier.F
164 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
165 set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
166 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
169 #================================================
170 # Set comipiler flags for different sourcefiles
171 #================================================
172 if (Fortran_COMPILER_NAME STREQUAL "ifort")
173 set(FFLAGS0 "-ip -w" )
174 set(FFLAGS1 "-w -g -d2 -CA -CB" )
175 set(FFLAGS2 "-w -g -00 ")
176 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
177 set(FFLAGS3 "-w -ipo " )
178 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
180 set(FFLAGS1 "-g -I. " )
182 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
184 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
187 # Add MPI compiler flags
189 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
190 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
191 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
192 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
193 endif(UNRES_WITH_MPI)
195 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
196 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
197 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
198 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
200 #=========================================
201 # Settings for GAB force field
202 #=========================================
203 if(UNRES_MD_FF STREQUAL "GAB" )
204 # set preprocesor flags
205 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
207 #=========================================
208 # Settings for E0LL2Y force field
209 #=========================================
210 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
211 # set preprocesor flags
212 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
213 endif(UNRES_MD_FF STREQUAL "GAB")
216 #=========================================
217 # System specific flags
218 #=========================================
219 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
220 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
221 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
224 #=========================================
225 # Compiler specific flags
226 #=========================================
228 if (Fortran_COMPILER_NAME STREQUAL "ifort")
229 # Add ifort preprocessor flags
230 set(CPPFLAGS "${CPPFLAGS} -DPGI")
231 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
232 # Add new gfortran flags
233 set(CPPFLAGS "${CPPFLAGS} -DG77")
234 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
235 # Add old gfortran flags
236 set(CPPFLAGS "${CPPFLAGS} -DG77")
237 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
240 #=========================================
241 # Add MPI preprocessor flags
242 #=========================================
244 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
245 endif(UNRES_WITH_MPI)
248 # add 64-bit specific preprocessor flags
249 if (architektura STREQUAL "64")
250 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
251 endif (architektura STREQUAL "64")
255 # Apply preprocesor flags to *.F files
256 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
258 # Apply preprocesor flags to proc_proc.c
259 set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )
262 #========================================
263 # Setting binary name
264 #========================================
267 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
270 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
271 endif(UNRES_WITH_MPI)
273 #=========================================
274 # cinfo.f stupid workaround for cmake
276 #=========================================
277 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
278 add_executable(compinfo-mdm compinfo.c)
279 set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo)
281 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
282 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
283 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
284 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
285 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
286 DEPENDS compinfo-mdm )
287 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
289 #=========================================
290 # Set full unres MD-M sources
291 #=========================================
292 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
294 #=========================================
296 #=========================================
297 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
298 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
300 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
301 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
303 #=========================================
305 #=========================================
306 # link MPI library (libmpich.a)
308 target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
309 endif(UNRES_WITH_MPI)
311 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
312 target_link_libraries( UNRES_BIN-MD-M xdrf )
314 #=========================================
316 #=========================================
318 #-- Copy all the data files from the test directory into the source directory
319 #SET(UNRES_TEST_FILES
323 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
324 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
325 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
326 # ADD_CUSTOM_COMMAND (
327 # TARGET ${UNRES_BIN}
329 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
331 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
333 #=========================================
334 # Generate data test files
335 #=========================================
337 #if(NOT UNRES_WITH_MPI)
339 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
341 #endif(NOT UNRES_WITH_MPI)