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 #================================
99 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
113 energy_p_new_barrier.F
114 energy_p_new-sep_barrier.F
159 #================================================
160 # Set comipiler flags for different sourcefiles
161 #================================================
162 if (Fortran_COMPILER_NAME STREQUAL "ifort")
163 set(FFLAGS0 "-ip -w" )
164 set(FFLAGS1 "-w -g -d2 -CA -CB" )
165 set(FFLAGS2 "-w -g -00 ")
166 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
167 set(FFLAGS3 "-w -ipo " )
168 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
170 set(FFLAGS1 "-g -I. " )
172 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
174 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
177 # Add MPI compiler flags
179 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
180 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
181 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
182 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
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 ${FFLAGS3} )
190 #=========================================
191 # Settings for GAB force field
192 #=========================================
193 if(UNRES_FF STREQUAL "GAB" )
194 # set preprocesor flags
195 set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
197 if (Fortran_COMPILER_NAME STREQUAL "ifort")
198 # Add ifort preprocessor flags
199 set(CPPFLAGS "${CPPFLAGS} -DPGI")
200 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
202 set(CPPFLAGS "${CPPFLAGS} -DG77")
203 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
205 set(CPPFLAGS "${CPPFLAGS} -DG77")
206 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
208 #=========================================
209 # Settings for E0LL2Y force field
210 #=========================================
211 elseif(UNRES_FF STREQUAL "E0LL2Y")
212 # set preprocesor flags
213 set(CPPFLAGS "PROCOR -DLINUX -DUNRES -DISNAN -DSPLITELE -DLANG0" )
215 if (Fortran_COMPILER_NAME STREQUAL "ifort")
216 # Add ifort preprocessor flags
217 set(CPPFLAGS "${CPPFLAGS} -DPGI")
218 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
220 endif(UNRES_FF STREQUAL "GAB")
222 # Add MPI preprocessor flags
224 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
225 endif(UNRES_WITH_MPI)
228 # add 64-bit specific preprocessor flags
229 if (architektura STREQUAL "64")
230 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
231 endif (architektura STREQUAL "64")
235 # Apply preprocesor flags to *.F files
236 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
238 # Apply preprocesor flags to proc_proc.c
239 set_property(SOURCE proc_proc.c APPEND PROPERTY COMPILE_DEFINITIONS "SGI" )
242 #========================================
243 # Setting binary name
244 #========================================
247 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
250 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
251 endif(UNRES_WITH_MPI)
253 #=========================================
254 # cinfo.f stupid workaround for cmake
256 #=========================================
257 set_property(SOURCE compinfo.c PROPERTY CMAKE_C_FLAGS "-c" )
258 add_executable(compinfo-mdm compinfo.c)
259 set_target_properties(compinfo-mdm PROPERTIES OUTPUT_NAME compinfo)
261 set(UNRES_CINFO_DIR "${CMAKE_CURRENT_BINARY_DIR}" )
262 add_custom_command(OUTPUT ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
263 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/cinfo.f ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f
264 COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_CURRENT_SOURCE_DIR}/COMMON.IOUNITS ${CMAKE_CURRENT_BINARY_DIR}/COMMON.IOUNITS
265 COMMAND ${CMAKE_CURRENT_BINARY_DIR}/compinfo | true
266 DEPENDS compinfo-mdm )
267 set_property(SOURCE ${UNRES_CINFO_DIR}/cinfo.f PROPERTY COMPILE_FLAGS ${FFLAGS0} )
269 #=========================================
270 # Set full unres MD-M sources
271 #=========================================
272 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${UNRES_CINFO_DIR}/cinfo.f proc_proc.c )
274 #=========================================
276 #=========================================
277 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
278 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
280 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
281 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
283 #=========================================
285 #=========================================
286 # link MPI library (libmpich.a)
288 target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
289 endif(UNRES_WITH_MPI)
291 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
292 target_link_libraries( UNRES_BIN-MD-M xdrf-MD-M )
294 #=========================================
296 #=========================================
298 #-- Copy all the data files from the test directory into the source directory
299 #SET(UNRES_TEST_FILES
303 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
304 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
305 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
306 # ADD_CUSTOM_COMMAND (
307 # TARGET ${UNRES_BIN}
309 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
311 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
313 #=========================================
314 # Generate data test files
315 #=========================================
317 #if(NOT UNRES_WITH_MPI)
319 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
321 #endif(NOT UNRES_WITH_MPI)