2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
8 #================================
9 # Set source file lists
10 #================================
86 energy_p_new_barrier.F
87 energy_p_new-sep_barrier.F
97 energy_p_new_barrier.F
98 energy_p_new-sep_barrier.F
134 #================================================
135 # Set comipiler flags for different sourcefiles
136 #================================================
137 if (Fortran_COMPILER_NAME STREQUAL "ifort")
138 set(FFLAGS0 "-ip -w" )
139 set(FFLAGS1 "-w -g -d2 -CA -CB" )
140 set(FFLAGS2 "-w -g -00 ")
141 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
142 set(FFLAGS3 "-w -ipo " )
143 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
144 set(FFLAGS0 "-std=legacy -I. " )
145 set(FFLAGS1 "-std=legacy -g -I. " )
146 set(FFLAGS2 "-std=legacy -I. ")
147 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
148 set(FFLAGS3 "-std=legacy -I. " )
149 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
150 set(FFLAGS0 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
151 set(FFLAGS1 "-g -I ${CMAKE_CURRENT_SOURCE_DIR} " )
152 set(FFLAGS2 "-I ${CMAKE_CURRENT_SOURCE_DIR} ")
153 set(FFLAGS3 "-I ${CMAKE_CURRENT_SOURCE_DIR} " )
154 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
157 # Add MPI compiler flags
159 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
160 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
161 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
162 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
163 endif(UNRES_WITH_MPI)
165 set_property(SOURCE ${UNRES_MD_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
166 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
167 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
168 set_property(SOURCE ${UNRES_MD_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
170 #=========================================
171 # Settings for GAB force field
172 #=========================================
173 if(UNRES_MD_FF STREQUAL "GAB" )
174 # set preprocesor flags
175 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
177 #=========================================
178 # Settings for E0LL2Y force field
179 #=========================================
180 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
181 # set preprocesor flags
182 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DSCCORPDB" )
183 endif(UNRES_MD_FF STREQUAL "GAB")
185 #=========================================
186 # System specific flags
187 #=========================================
188 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
189 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
190 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
192 #=========================================
193 # Compiler specific flags
194 #=========================================
196 if (Fortran_COMPILER_NAME STREQUAL "ifort")
197 # Add ifort preprocessor flags
198 set(CPPFLAGS "${CPPFLAGS} -DPGI")
199 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
200 # Add new gfortran flags
201 set(CPPFLAGS "${CPPFLAGS} -DG77")
202 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
203 # Add old gfortran flags
204 set(CPPFLAGS "${CPPFLAGS} -DG77")
205 elseif (Fortran_COMPILER_NAME STREQUAL "g77")
206 # Add old gfortran flags
207 set(CPPFLAGS "${CPPFLAGS} -DG77")
208 else(Fortran_COMPILER_NAME STREQUAL "ifort")
209 # Default preprocessor flag
210 set(CPPFLAGS "${CPPFLAGS} -DPGI")
211 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
213 #=========================================
214 # Add MPI preprocessor flags
215 #=========================================
217 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
218 endif(UNRES_WITH_MPI)
220 #=========================================
221 # Add 64-bit specific preprocessor flags
222 #=========================================
223 if (architektura STREQUAL "64")
224 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
225 endif (architektura STREQUAL "64")
227 #=========================================
228 # Apply preprocesor flags to *.F files
229 #=========================================
230 set_property(SOURCE ${UNRES_MD_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
233 #========================================
234 # Setting binary name
235 #========================================
238 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_MPICH_${UNRES_MD_FF}.exe")
241 set(UNRES_BIN "unresMD_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
242 endif(UNRES_WITH_MPI)
244 #=========================================
245 # cinfo.f workaround for cmake
246 #=========================================
247 # get the current date
251 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
253 "C CMake generated file
255 include 'COMMON.IOUNITS'
256 write(iout,*)'++++ Compile info ++++'
257 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
260 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
261 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
262 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
263 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
264 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
265 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
266 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
269 " write(iout,*)'++++ End of compile info ++++'
274 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
276 #=========================================
277 # Set full unres MD sources
278 #=========================================
279 set(UNRES_MD_SRCS ${UNRES_MD_SRC0} ${UNRES_MD_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
282 #=========================================
284 #=========================================
285 add_executable(UNRES_BIN-MD ${UNRES_MD_SRCS} )
286 set_target_properties(UNRES_BIN-MD PROPERTIES OUTPUT_NAME ${UNRES_BIN})
287 set_property(TARGET UNRES_BIN-MD PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
288 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
291 #=========================================
293 #=========================================
294 # link MPI library (libmpich.a)
296 target_link_libraries( UNRES_BIN-MD ${MPI_Fortran_LIBRARIES} )
297 endif(UNRES_WITH_MPI)
299 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
300 target_link_libraries( UNRES_BIN-MD xdrf )
302 #=========================================
304 #=========================================
305 install(TARGETS UNRES_BIN-MD DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
307 #=========================================
309 #=========================================
311 #-- Copy all the data files from the test directory into the source directory
312 #SET(UNRES_TEST_FILES
316 #FOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
317 # SET (unres_test_dest "${CMAKE_CURRENT_BINARY_DIR}/${UNRES_TEST_FILE}")
318 # MESSAGE (STATUS " Copying ${UNRES_TEST_FILE} from ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} to ${unres_test_dest}")
319 # ADD_CUSTOM_COMMAND (
320 # TARGET ${UNRES_BIN}
322 # COMMAND ${CMAKE_COMMAND} -E copy ${CMAKE_SOURCE_DIR}/examples/unres/MD/ff_gab/${UNRES_TEST_FILE} ${unres_test_dest}
324 #ENDFOREACH (UNRES_TEST_FILE ${UNRES_TEST_FILES})
326 #=========================================
327 # Generate data test files
328 #=========================================
330 #=========================================
332 # Set parmaeters depending on force field
333 if(UNRES_MD_FF STREQUAL "GAB")
334 set(UNRES_BONDPAR "bond.parm")
335 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
336 set(UNRES_BONDPAR "bond_AM1.parm")
337 endif(UNRES_MD_FF STREQUAL "GAB")
339 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
343 #-----------------------------------------------------------------------------
344 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
345 #-----------------------------------------------------------------------------
346 DD=${CMAKE_SOURCE_DIR}/PARAM
347 export BONDPAR=$DD/${UNRES_BONDPAR}
348 export THETPAR=$DD/thetaml.5parm
349 export ROTPAR=$DD/scgauss.parm
350 export TORPAR=$DD/torsion_631Gdp.parm
351 export TORDPAR=$DD/torsion_double_631Gdp.parm
352 export ELEPAR=$DD/electr_631Gdp.parm
353 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
354 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
355 export SCPPAR=$DD/scp.parm
356 export SCCORPAR=$DD/sccor_pdb_shelly.dat
357 export PATTERN=$DD/patterns.cart
358 #-----------------------------------------------------------------------------
363 # File permissions workaround
365 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
366 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
367 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
372 #=========================================
374 #=========================================
376 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
378 SEED=-1111333 MD ONE_LETTER rescale_mode=2
379 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
380 reset_moment=1000 reset_vel=1000
381 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
382 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
383 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
384 WVDWPP=0.11371 WHPB=1.00000 &
385 CUTOFF=7.00000 WCORR4=0.00000
390 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
392 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
394 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
396 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
403 if(NOT UNRES_WITH_MPI)
405 add_test(NAME UNRES_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
407 else(NOT UNRES_WITH_MPI)
410 add_test(NAME UNRES_MD_MPI_Ala10 COMMAND mpiexec -boot ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
412 endif(NOT UNRES_WITH_MPI)