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 )
100 elseif(Fortran_COMPILER_NAME STREQUAL "mpif90")
101 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng.f )
103 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} prng_32.F )
104 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
107 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
121 energy_p_new_barrier.F
122 energy_p_new-sep_barrier.F
167 if(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
168 set(UNRES_MDM_PP_SRC "${UNRES_MDM_PP_SRC} prng_32.F")
169 endif(NOT Fortran_COMPILER_NAME STREQUAL "ifort")
172 #================================================
173 # Set comipiler flags for different sourcefiles
174 #================================================
175 if (Fortran_COMPILER_NAME STREQUAL "ifort")
176 set(FFLAGS0 "-ip -w" )
177 set(FFLAGS1 "-w -g -d2 -CA -CB" )
178 set(FFLAGS2 "-w -g -00 ")
179 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
180 set(FFLAGS3 "-w -ipo " )
181 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
183 set(FFLAGS1 "-g -I. " )
185 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
187 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
190 # Add MPI compiler flags
192 set(FFLAGS0 "${FFLAGS0} -I${MPIF_INCLUDE_DIRECTORIES}")
193 set(FFLAGS1 "${FFLAGS1} -I${MPIF_INCLUDE_DIRECTORIES}")
194 set(FFLAGS2 "${FFLAGS2} -I${MPIF_INCLUDE_DIRECTORIES}")
195 set(FFLAGS3 "${FFLAGS3} -I${MPIF_INCLUDE_DIRECTORIES}")
196 endif(UNRES_WITH_MPI)
198 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
199 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
200 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
201 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
203 #=========================================
204 # Settings for GAB force field
205 #=========================================
206 if(UNRES_MD_FF STREQUAL "GAB" )
207 # set preprocesor flags
208 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
210 #=========================================
211 # Settings for E0LL2Y force field
212 #=========================================
213 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
214 # set preprocesor flags
215 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
216 endif(UNRES_MD_FF STREQUAL "GAB")
219 #=========================================
220 # System specific flags
221 #=========================================
222 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
223 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
224 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
227 #=========================================
228 # Compiler specific flags
229 #=========================================
231 if (Fortran_COMPILER_NAME STREQUAL "ifort")
232 # Add ifort preprocessor flags
233 set(CPPFLAGS "${CPPFLAGS} -DPGI")
234 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
235 # Add new gfortran flags
236 set(CPPFLAGS "${CPPFLAGS} -DG77")
237 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
238 # Add old gfortran flags
239 set(CPPFLAGS "${CPPFLAGS} -DG77")
240 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
243 #=========================================
244 # Add MPI preprocessor flags
245 #=========================================
247 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
248 endif(UNRES_WITH_MPI)
251 # add 64-bit specific preprocessor flags
252 if (architektura STREQUAL "64")
253 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
254 endif (architektura STREQUAL "64")
258 # Apply preprocesor flags to *.F files
259 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
261 # Apply preprocesor flags to proc_proc.c
262 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
265 #========================================
266 # Setting binary name
267 #========================================
270 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_MPICH_${UNRES_FF}.exe")
273 set(UNRES_BIN "unres_${Fortran_COMPILER_NAME}_single_${UNRES_FF}.exe")
274 endif(UNRES_WITH_MPI)
276 #=========================================
277 # cinfo.f workaround for cmake
278 #=========================================
279 # get the current date
282 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
284 "C CMake generated file
286 include 'COMMON.IOUNITS'
287 write(iout,*)'++++ Compile info ++++'
288 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
291 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
292 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
293 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
294 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
295 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
296 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
297 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
300 " write(iout,*)'++++ End of compile info ++++'
306 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
308 #=========================================
309 # Set full unres MD-M sources
310 #=========================================
311 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c )
313 #=========================================
315 #=========================================
316 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
317 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
319 #set_property(TARGET ${UNRES_BIN} PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin/unres/MD )
320 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
322 #=========================================
324 #=========================================
325 # link MPI library (libmpich.a)
327 target_link_libraries( UNRES_BIN-MD-M ${MPIF_LIBRARIES} )
328 endif(UNRES_WITH_MPI)
330 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
331 target_link_libraries( UNRES_BIN-MD-M xdrf )
333 #=========================================
335 #=========================================
337 #-- Copy all the data files from the test directory into the source directory
338 #SET(UNRES_TEST_FILES
342 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
343 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
344 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
345 # ADD_CUSTOM_COMMAND (
346 # TARGET ${UNRES_BIN}
348 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
350 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
352 #=========================================
353 # Generate data test files
354 #=========================================
356 #if(NOT UNRES_WITH_MPI)
358 # add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
360 #endif(NOT UNRES_WITH_MPI)