2 # CMake project file for WHAM multichain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
21 read_constr_homology.F
74 set(UNRES_WHAM_M_PP_SRC
92 read_constr_homology.F
109 set(UNRES_WHAM_M_SRC0 ${UNRES_WHAM_M_SRC0} dfa.F )
110 set(UNRES_WHAM_M_PP_SRC ${UNRES_WHAM_M_PP_SRC} dfa.F )
114 #================================================
115 # Set compiler flags for different sourcefiles
116 #================================================
117 if (Fortran_COMPILER_NAME STREQUAL "ifort")
118 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
119 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
120 set(FFLAGS0 "-mcmodel=medium -std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
121 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
122 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
123 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
124 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
126 set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
127 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
130 #=========================================
131 # Add MPI compiler flags
132 #=========================================
134 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
135 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
137 endif(UNRES_WITH_MPI)
139 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
141 #=========================================
142 # Settings for GAB force field
143 #=========================================
144 if(UNRES_MD_FF STREQUAL "GAB" )
145 # set preprocesor flags
146 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
149 #=========================================
150 # Settings for E0LL2Y force field
151 #=========================================
152 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
153 # set preprocesor flags
154 set(CPPFLAGS "PROCOR -DSPLITELE -DFOURBODY" )
155 elseif(UNRES_MD_FF STREQUAL "4P")
156 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
157 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
158 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
159 endif(UNRES_MD_FF STREQUAL "GAB")
161 #=========================================
163 #=========================================
164 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
167 set(CPPFLAGS "${CPPFLAGS} -DDFA")
171 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
175 #=========================================
176 # System specific flags
177 #=========================================
178 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
179 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
180 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
182 #=========================================
183 # Compiler specific flags
184 #=========================================
186 if (Fortran_COMPILER_NAME STREQUAL "ifort")
187 # Add ifort preprocessor flags
188 set(CPPFLAGS "${CPPFLAGS} -DPGI")
189 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
190 # Add new gfortran flags
191 set(CPPFLAGS "${CPPFLAGS} -DG77")
192 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
193 # Add old gfortran flags
194 set(CPPFLAGS "${CPPFLAGS} -DG77")
195 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
196 set(CPPFLAGS "${CPPFLAGS} -DPGI")
197 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
198 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
199 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
200 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
202 #=========================================
203 # Add MPI preprocessor flags
204 #=========================================
205 set(CPPFLAGS "${CPPFLAGS} -DMPI")
207 #=========================================
208 # Add 64-bit specific preprocessor flags
209 #=========================================
210 if (architektura STREQUAL "64")
211 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
212 endif (architektura STREQUAL "64")
214 #=========================================
215 # Apply preprocesor flags to *.F files
216 #=========================================
217 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
220 #========================================
221 # Setting binary name
222 #========================================
229 set(HCD-5D "_HCD-5D")
232 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
233 #=========================================
234 # cinfo.f workaround for CMake
235 #=========================================
236 # get the current date
240 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
242 "C CMake generated file
244 include 'COMMON.IOUNITS'
245 write(iout,*)'++++ Compile info ++++'
246 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
249 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
250 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
251 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
252 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
253 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
254 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
255 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
258 " write(iout,*)'++++ End of compile info ++++'
263 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
265 #=========================================
266 # Set full unres CSA sources
267 #=========================================
268 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
270 #=========================================
272 #=========================================
273 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
274 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
275 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
276 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
278 #=========================================
280 #=========================================
281 # link MPI library (libmpich.a)
282 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
284 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
287 #=========================================
289 #=========================================
290 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
293 #=========================================
295 #=========================================
297 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
298 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
299 MESSAGE (STATUS "LAM MPI library detected")
300 set (boot_lam "-boot")
310 set (mpiexec "mpirun")
313 set (mpiexec "mpiexec")
316 if(UNRES_MD_FF STREQUAL "E0LL2Y")
317 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
321 #-----------------------------------------------------------------------------
322 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
323 #-----------------------------------------------------------------------------
324 DD=${CMAKE_SOURCE_DIR}/PARAM
325 export BONDPAR=$DD/bond_AM1_ext_dum.parm
326 export THETPAR=$DD/theta_abinitio_old_ext.parm
327 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
328 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
329 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
330 export ELEPAR=$DD/electr_631Gdp_ext.parm
331 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
332 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
333 export SCPPAR=$DD/scp_ext.parm
334 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
335 export THETPARPDB=$DD/thetaml_ext.5parm
336 export ROTPARPDB=$DD/scgauss_ext.parm
337 export PATTERN=$DD/patterns.cart
338 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
340 export SIDEP=$DD/contact_ext.3.parm
342 #-----------------------------------------------------------------------------
343 echo CTEST_FULL_OUTPUT
344 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
347 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
349 if(UNRES_MD_FF STREQUAL "NEWCORR")
350 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
354 #-----------------------------------------------------------------------------
355 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
356 #-----------------------------------------------------------------------------
357 DD=${CMAKE_SOURCE_DIR}/PARAM
358 export BONDPAR=$DD/bond_AM1_ext_dum.parm
359 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
360 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
361 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
362 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
363 export ELEPAR=$DD/electr_631Gdp_ext.parm
364 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
365 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
366 export SCPPAR=$DD/scp_ext.parm
367 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
368 export THETPARPDB=$DD/thetaml_ext.5parm
369 export ROTPARPDB=$DD/scgauss_ext.parm
370 export PATTERN=$DD/patterns.cart
371 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
373 export SIDEP=$DD/contact_ext.3.parm
375 #-----------------------------------------------------------------------------
376 echo CTEST_FULL_OUTPUT
377 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
380 endif(UNRES_MD_FF STREQUAL "NEWCORR")
384 # File permissions workaround
386 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
387 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
388 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
392 if(UNRES_MD_FF STREQUAL "E0LL2Y")
394 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
395 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
396 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
399 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
400 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
402 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
403 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
405 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
406 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
410 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
412 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
413 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
414 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
417 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 )
420 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
421 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
423 if(UNRES_MD_FF STREQUAL "NEWCORR")
425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
426 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
427 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
431 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
434 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
437 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
440 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
441 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
443 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
444 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
446 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
447 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
450 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
452 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
453 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
454 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
457 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 )
460 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
462 endif(UNRES_MD_FF STREQUAL "NEWCORR")