2 # CMake project file for WHAM multichain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
21 read_constr_homology.F
73 set(UNRES_WHAM_M_PP_SRC
91 read_constr_homology.F
108 set(UNRES_WHAM_M_SRC0 ${UNRES_WHAM_M_SRC0} dfa.F )
109 set(UNRES_WHAM_M_PP_SRC ${UNRES_WHAM_M_PP_SRC} dfa.F )
113 #================================================
114 # Set compiler flags for different sourcefiles
115 #================================================
116 if (Fortran_COMPILER_NAME STREQUAL "ifort")
117 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
118 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
119 set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
120 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
121 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
122 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
123 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
125 set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
126 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
129 #=========================================
130 # Add MPI compiler flags
131 #=========================================
133 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
134 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
136 endif(UNRES_WITH_MPI)
138 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
140 #=========================================
141 # Settings for GAB force field
142 #=========================================
143 if(UNRES_MD_FF STREQUAL "GAB" )
144 # set preprocesor flags
145 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
148 #=========================================
149 # Settings for E0LL2Y force field
150 #=========================================
151 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
152 # set preprocesor flags
153 set(CPPFLAGS "PROCOR -DSPLITELE -DFOURBODY" )
154 elseif(UNRES_MD_FF STREQUAL "4P")
155 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
156 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
157 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
158 endif(UNRES_MD_FF STREQUAL "GAB")
160 #=========================================
162 #=========================================
163 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
166 set(CPPFLAGS "${CPPFLAGS} -DDFA")
170 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
174 #=========================================
175 # System specific flags
176 #=========================================
177 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
178 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
179 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
181 #=========================================
182 # Compiler specific flags
183 #=========================================
185 if (Fortran_COMPILER_NAME STREQUAL "ifort")
186 # Add ifort preprocessor flags
187 set(CPPFLAGS "${CPPFLAGS} -DPGI")
188 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
189 # Add new gfortran flags
190 set(CPPFLAGS "${CPPFLAGS} -DG77")
191 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
192 # Add old gfortran flags
193 set(CPPFLAGS "${CPPFLAGS} -DG77")
194 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
195 set(CPPFLAGS "${CPPFLAGS} -DPGI")
196 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
197 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
198 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
199 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
201 #=========================================
202 # Add MPI preprocessor flags
203 #=========================================
204 set(CPPFLAGS "${CPPFLAGS} -DMPI")
206 #=========================================
207 # Add 64-bit specific preprocessor flags
208 #=========================================
209 if (architektura STREQUAL "64")
210 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
211 endif (architektura STREQUAL "64")
213 #=========================================
214 # Apply preprocesor flags to *.F files
215 #=========================================
216 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
219 #========================================
220 # Setting binary name
221 #========================================
228 set(HCD-5D "_HCD-5D")
231 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
232 #=========================================
233 # cinfo.f workaround for CMake
234 #=========================================
235 # get the current date
239 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
241 "C CMake generated file
243 include 'COMMON.IOUNITS'
244 write(iout,*)'++++ Compile info ++++'
245 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
248 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
249 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
250 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
251 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
252 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
253 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
254 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
257 " write(iout,*)'++++ End of compile info ++++'
262 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
264 #=========================================
265 # Set full unres CSA sources
266 #=========================================
267 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
269 #=========================================
271 #=========================================
272 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
273 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
274 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
275 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
277 #=========================================
279 #=========================================
280 # link MPI library (libmpich.a)
281 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
283 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
286 #=========================================
288 #=========================================
289 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
292 #=========================================
294 #=========================================
296 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
297 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
298 MESSAGE (STATUS "LAM MPI library detected")
299 set (boot_lam "-boot")
309 set (mpiexec "mpirun")
312 set (mpiexec "mpiexec")
315 if(UNRES_MD_FF STREQUAL "E0LL2Y")
316 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
320 #-----------------------------------------------------------------------------
321 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
322 #-----------------------------------------------------------------------------
323 DD=${CMAKE_SOURCE_DIR}/PARAM
324 export BONDPAR=$DD/bond_AM1_ext_dum.parm
325 export THETPAR=$DD/theta_abinitio_old_ext.parm
326 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
327 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
328 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
329 export ELEPAR=$DD/electr_631Gdp_ext.parm
330 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
331 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
332 export SCPPAR=$DD/scp_ext.parm
333 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
334 export THETPARPDB=$DD/thetaml_ext.5parm
335 export ROTPARPDB=$DD/scgauss_ext.parm
336 export PATTERN=$DD/patterns.cart
337 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
339 export SIDEP=$DD/contact_ext.3.parm
341 #-----------------------------------------------------------------------------
342 echo CTEST_FULL_OUTPUT
343 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
346 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
348 if(UNRES_MD_FF STREQUAL "NEWCORR")
349 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
353 #-----------------------------------------------------------------------------
354 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
355 #-----------------------------------------------------------------------------
356 DD=${CMAKE_SOURCE_DIR}/PARAM
357 export BONDPAR=$DD/bond_AM1_ext_dum.parm
358 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
359 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
360 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
361 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
362 export ELEPAR=$DD/electr_631Gdp_ext.parm
363 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
364 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
365 export SCPPAR=$DD/scp_ext.parm
366 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
367 export THETPARPDB=$DD/thetaml_ext.5parm
368 export ROTPARPDB=$DD/scgauss_ext.parm
369 export PATTERN=$DD/patterns.cart
370 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
372 export SIDEP=$DD/contact_ext.3.parm
374 #-----------------------------------------------------------------------------
375 echo CTEST_FULL_OUTPUT
376 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
379 endif(UNRES_MD_FF STREQUAL "NEWCORR")
383 # File permissions workaround
385 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
386 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
387 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
391 if(UNRES_MD_FF STREQUAL "E0LL2Y")
393 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
394 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
395 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
398 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
399 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
402 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
404 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
405 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
408 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
409 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
411 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
412 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
413 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
416 add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
419 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
420 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
422 if(UNRES_MD_FF STREQUAL "NEWCORR")
424 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
425 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
426 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
430 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
432 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
433 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
435 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
436 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
439 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
440 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
442 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
443 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
445 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
446 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
448 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
449 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
451 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
452 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
453 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
456 add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
459 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
461 endif(UNRES_MD_FF STREQUAL "NEWCORR")