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 ${FFLAGS0} )
140 #=========================================
141 # Settings for GAB force field
142 #=========================================
143 if(UNRES_MD_FF STREQUAL "GAB" )
144 # set preprocesor flags
145 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
148 #=========================================
149 # Settings for E0LL2Y force field
150 #=========================================
151 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
152 # set preprocesor flags
153 set(CPPFLAGS "PROCOR -DSPLITELE -DFOURBODY" )
154 elseif(UNRES_MD_FF STREQUAL "4P")
155 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
156 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
157 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG" )
158 endif(UNRES_MD_FF STREQUAL "GAB")
160 #=========================================
162 #=========================================
163 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
166 set(CPPFLAGS "${CPPFLAGS} -DDFA")
170 #=========================================
171 # System specific flags
172 #=========================================
173 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
174 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
175 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
177 #=========================================
178 # Compiler specific flags
179 #=========================================
181 if (Fortran_COMPILER_NAME STREQUAL "ifort")
182 # Add ifort preprocessor flags
183 set(CPPFLAGS "${CPPFLAGS} -DPGI")
184 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
185 # Add new gfortran flags
186 set(CPPFLAGS "${CPPFLAGS} -DG77")
187 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
188 # Add old gfortran flags
189 set(CPPFLAGS "${CPPFLAGS} -DG77")
190 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
191 set(CPPFLAGS "${CPPFLAGS} -DPGI")
192 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
193 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
194 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
195 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
197 #=========================================
198 # Add MPI preprocessor flags
199 #=========================================
200 set(CPPFLAGS "${CPPFLAGS} -DMPI")
202 #=========================================
203 # Add 64-bit specific preprocessor flags
204 #=========================================
205 if (architektura STREQUAL "64")
206 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
207 endif (architektura STREQUAL "64")
209 #=========================================
210 # Apply preprocesor flags to *.F files
211 #=========================================
212 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
215 #========================================
216 # Setting binary name
217 #========================================
219 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
221 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
223 #=========================================
224 # cinfo.f workaround for CMake
225 #=========================================
226 # get the current date
230 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
232 "C CMake generated file
234 include 'COMMON.IOUNITS'
235 write(iout,*)'++++ Compile info ++++'
236 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
239 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
240 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
241 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
242 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
243 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
244 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
245 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
248 " write(iout,*)'++++ End of compile info ++++'
253 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
255 #=========================================
256 # Set full unres CSA sources
257 #=========================================
258 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
260 #=========================================
262 #=========================================
263 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
264 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
265 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
266 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
268 #=========================================
270 #=========================================
271 # link MPI library (libmpich.a)
272 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
274 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
277 #=========================================
279 #=========================================
280 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
283 #=========================================
285 #=========================================
287 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
288 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
289 MESSAGE (STATUS "LAM MPI library detected")
290 set (boot_lam "-boot")
300 set (mpiexec "mpirun")
303 set (mpiexec "mpiexec")
306 if(UNRES_MD_FF STREQUAL "E0LL2Y")
307 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
311 #-----------------------------------------------------------------------------
312 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
313 #-----------------------------------------------------------------------------
314 DD=${CMAKE_SOURCE_DIR}/PARAM
315 export BONDPAR=$DD/bond_AM1_ext_dum.parm
316 export THETPAR=$DD/theta_abinitio_old_ext.parm
317 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
318 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
319 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
320 export ELEPAR=$DD/electr_631Gdp_ext.parm
321 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
322 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
323 export SCPPAR=$DD/scp_ext.parm
324 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
325 export THETPARPDB=$DD/thetaml_ext.5parm
326 export ROTPARPDB=$DD/scgauss_ext.parm
327 export PATTERN=$DD/patterns.cart
328 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
330 export SIDEP=$DD/contact_ext.3.parm
332 #-----------------------------------------------------------------------------
333 echo CTEST_FULL_OUTPUT
334 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
337 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
339 if(UNRES_MD_FF STREQUAL "NEWCORR")
340 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
344 #-----------------------------------------------------------------------------
345 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
346 #-----------------------------------------------------------------------------
347 DD=${CMAKE_SOURCE_DIR}/PARAM
348 export BONDPAR=$DD/bond_AM1_ext_dum.parm
349 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
350 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
351 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
352 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
353 export ELEPAR=$DD/electr_631Gdp_ext.parm
354 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
355 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
356 export SCPPAR=$DD/scp_ext.parm
357 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
358 export THETPARPDB=$DD/thetaml_ext.5parm
359 export ROTPARPDB=$DD/scgauss_ext.parm
360 export PATTERN=$DD/patterns.cart
361 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
363 export SIDEP=$DD/contact_ext.3.parm
365 #-----------------------------------------------------------------------------
366 echo CTEST_FULL_OUTPUT
367 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
370 endif(UNRES_MD_FF STREQUAL "NEWCORR")
374 # File permissions workaround
376 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
377 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
378 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
382 if(UNRES_MD_FF STREQUAL "E0LL2Y")
384 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
385 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
386 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
389 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
390 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
392 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
393 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
395 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
396 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
399 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
400 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
402 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
403 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
404 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
407 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 )
410 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
411 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
413 if(UNRES_MD_FF STREQUAL "NEWCORR")
415 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
416 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
417 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
420 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
421 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
423 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
424 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
426 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
427 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
430 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
431 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
433 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
434 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
436 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
437 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
439 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
440 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
442 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
443 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
444 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
447 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 )
450 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
452 endif(UNRES_MD_FF STREQUAL "NEWCORR")