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" )
123 set(FFLAGS0 "-g -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
124 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
127 #=========================================
128 # Add MPI compiler flags
129 #=========================================
131 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
132 endif(UNRES_WITH_MPI)
134 set_property(SOURCE ${UNRES_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
136 #=========================================
137 # Settings for GAB force field
138 #=========================================
139 if(UNRES_MD_FF STREQUAL "GAB" )
140 # set preprocesor flags
141 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
144 #=========================================
145 # Settings for E0LL2Y force field
146 #=========================================
147 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
148 # set preprocesor flags
149 set(CPPFLAGS "PROCOR -DSPLITELE " )
150 elseif(UNRES_MD_FF STREQUAL "4P")
151 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
152 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
153 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
154 endif(UNRES_MD_FF STREQUAL "GAB")
156 #=========================================
158 #=========================================
159 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM")
162 set(CPPFLAGS "${CPPFLAGS} -DDFA")
166 #=========================================
167 # System specific flags
168 #=========================================
169 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
170 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
171 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
173 #=========================================
174 # Compiler specific flags
175 #=========================================
177 if (Fortran_COMPILER_NAME STREQUAL "ifort")
178 # Add ifort preprocessor flags
179 set(CPPFLAGS "${CPPFLAGS} -DPGI")
180 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
181 # Add new gfortran flags
182 set(CPPFLAGS "${CPPFLAGS} -DG77")
183 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
184 # Add old gfortran flags
185 set(CPPFLAGS "${CPPFLAGS} -DG77")
186 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
187 set(CPPFLAGS "${CPPFLAGS} -DPGI")
188 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
189 list(APPEND UNRES_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
190 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
191 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
193 #=========================================
194 # Add MPI preprocessor flags
195 #=========================================
196 set(CPPFLAGS "${CPPFLAGS} -DMPI")
198 #=========================================
199 # Add 64-bit specific preprocessor flags
200 #=========================================
201 if (architektura STREQUAL "64")
202 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
203 endif (architektura STREQUAL "64")
205 #=========================================
206 # Apply preprocesor flags to *.F files
207 #=========================================
208 set_property(SOURCE ${UNRES_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
211 #========================================
212 # Setting binary name
213 #========================================
215 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
217 set(UNRES_WHAM_M_BIN "wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
219 #=========================================
220 # cinfo.f workaround for CMake
221 #=========================================
222 # get the current date
226 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
228 "C CMake generated file
230 include 'COMMON.IOUNITS'
231 write(iout,*)'++++ Compile info ++++'
232 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
235 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
236 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
237 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
238 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
239 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
240 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
241 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
244 " write(iout,*)'++++ End of compile info ++++'
249 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
251 #=========================================
252 # Set full unres CSA sources
253 #=========================================
254 set(UNRES_WHAM_M_SRCS ${UNRES_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
256 #=========================================
258 #=========================================
259 add_executable(UNRES_WHAM_M_BIN ${UNRES_WHAM_M_SRCS} )
260 set_target_properties(UNRES_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_M_BIN})
261 set_property(TARGET UNRES_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
262 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
264 #=========================================
266 #=========================================
267 # link MPI library (libmpich.a)
268 target_link_libraries( UNRES_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
270 target_link_libraries( UNRES_WHAM_M_BIN xdrf )
273 #=========================================
275 #=========================================
276 install(TARGETS UNRES_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
279 #=========================================
281 #=========================================
283 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
284 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
285 MESSAGE (STATUS "LAM MPI library detected")
286 set (boot_lam "-boot")
296 set (mpiexec "mpirun")
299 set (mpiexec "mpiexec")
302 if(UNRES_MD_FF STREQUAL "E0LL2Y")
303 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
307 #-----------------------------------------------------------------------------
308 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
309 #-----------------------------------------------------------------------------
310 DD=${CMAKE_SOURCE_DIR}/PARAM
311 export BONDPAR=$DD/bond_AM1_ext_dum.parm
312 export THETPAR=$DD/theta_abinitio_old_ext.parm
313 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
314 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
315 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
316 export ELEPAR=$DD/electr_631Gdp_ext.parm
317 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
318 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
319 export SCPPAR=$DD/scp_ext.parm
320 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
321 export THETPARPDB=$DD/thetaml_ext.5parm
322 export ROTPARPDB=$DD/scgauss_ext.parm
323 export PATTERN=$DD/patterns.cart
324 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
326 export SIDEP=$DD/contact_ext.3.parm
328 #-----------------------------------------------------------------------------
329 echo CTEST_FULL_OUTPUT
330 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
333 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
335 if(UNRES_MD_FF STREQUAL "NEWCORR")
336 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
340 #-----------------------------------------------------------------------------
341 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_M_BIN}
342 #-----------------------------------------------------------------------------
343 DD=${CMAKE_SOURCE_DIR}/PARAM
344 export BONDPAR=$DD/bond_AM1_ext_dum.parm
345 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
346 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
347 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
348 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
349 export ELEPAR=$DD/electr_631Gdp_ext.parm
350 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
351 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
352 export SCPPAR=$DD/scp_ext.parm
353 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
354 export THETPARPDB=$DD/thetaml_ext.5parm
355 export ROTPARPDB=$DD/scgauss_ext.parm
356 export PATTERN=$DD/patterns.cart
357 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
359 export SIDEP=$DD/contact_ext.3.parm
361 #-----------------------------------------------------------------------------
362 echo CTEST_FULL_OUTPUT
363 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
366 endif(UNRES_MD_FF STREQUAL "NEWCORR")
370 # File permissions workaround
372 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
373 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
374 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
378 if(UNRES_MD_FF STREQUAL "E0LL2Y")
380 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
381 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
382 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
385 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
386 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
388 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
389 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
391 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
392 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
395 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
396 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
398 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
399 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
400 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
403 add_test(NAME WHAM_M_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/wham_mpi_E0LL2Y_dfa.sh dfa_wham 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
406 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
407 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
409 if(UNRES_MD_FF STREQUAL "NEWCORR")
411 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/wham_check.sh
412 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
413 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.inp
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd_MD000.cx
420 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
423 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
426 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
427 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
429 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
430 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
431 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
434 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 )
437 add_test(NAME WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
439 endif(UNRES_MD_FF STREQUAL "NEWCORR")