2 # CMake project file for cluster analysis from WHAM for oligomeric proteins
5 enable_language (Fortran C)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_M_SRC0
53 read_constr_homology.F
57 set(UNRES_CLUSTER_WHAM_M_PP_SRC
75 read_constr_homology.F
80 set(UNRES_CLUSTER_WHAM_M_SRC0 ${UNRES_CLUSTER_WHAM_M_SRC0} dfa.F )
81 set(UNRES_CLUSTER_WHAM_M_PP_SRC ${UNRES_CLUSTER_WHAM_M_PP_SRC} dfa.F )
85 #================================================
86 # Set comipiler flags for different sourcefiles
87 #================================================
88 if (Fortran_COMPILER_NAME STREQUAL "ifort")
89 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
90 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
91 set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
92 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
93 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
94 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
95 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
97 set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
98 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
100 #=========================================
101 # Add MPI compiler flags
102 #=========================================
104 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
105 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
107 endif(UNRES_WITH_MPI)
109 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
111 #=========================================
112 # Settings for GAB force field
113 #=========================================
114 if(UNRES_MD_FF STREQUAL "GAB" )
115 # set preprocesor flags
116 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
118 #=========================================
119 # Settings for E0LL2Y force field
120 #=========================================
121 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
122 # set preprocesor flags
123 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB -DFOURBODY" )
124 elseif(UNRES_MD_FF STREQUAL "4P")
125 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
126 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
127 set(CPPFLAGS "PROCOR -DSPLITELE -DCORRCD -DNEWCORR" )
128 endif(UNRES_MD_FF STREQUAL "GAB")
130 #=========================================
132 #=========================================
133 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST")
136 set(CPPFLAGS "${CPPFLAGS} -DDFA")
140 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
143 #=========================================
144 # Compiler specific flags
145 #=========================================
146 if (Fortran_COMPILER_NAME STREQUAL "ifort")
147 # Add ifort preprocessor flags
148 set(CPPFLAGS "${CPPFLAGS} -DPGI")
149 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
150 # Add new gfortran flags
151 set(CPPFLAGS "${CPPFLAGS} -DG77")
152 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
153 # Add old gfortran flags
154 set(CPPFLAGS "${CPPFLAGS} -DG77")
155 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
156 set(CPPFLAGS "${CPPFLAGS} -DPGI")
157 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
158 list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
159 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
162 #=========================================
163 # System specific flags
164 #=========================================
165 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
166 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
167 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
169 #=========================================
170 # Add MPI preprocessor flags
171 #=========================================
173 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
174 endif(UNRES_WITH_MPI)
177 #=========================================
178 # Apply preprocesor flags to *.F files
179 #=========================================
180 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
182 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
184 #========================================
185 # Setting binary name
186 #========================================
194 set(HCD-5D "_HCD-5D")
196 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
198 #=========================================
199 # cinfo.f workaround for CMake
200 #=========================================
201 # get the current date
205 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
207 "C CMake generated file
209 include 'COMMON.IOUNITS'
210 write(iout,*)'++++ Compile info ++++'
211 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
214 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
215 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
216 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
217 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
218 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
219 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
220 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
223 " write(iout,*)'++++ End of compile info ++++'
228 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
231 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
234 #=========================================
235 # Set full unres CLUSTER sources
236 #=========================================
237 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
239 #=========================================
241 #=========================================
242 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
243 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
244 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
246 #=========================================
248 #=========================================
251 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
252 endif(UNRES_WITH_MPI)
254 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
257 #=========================================
259 #=========================================
260 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
263 #=========================================
265 #=========================================
267 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
268 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
269 MESSAGE (STATUS "LAM MPI library detected")
270 set (boot_lam "-boot")
280 set (mpiexec "mpirun")
283 set (mpiexec "mpiexec")
286 if(UNRES_MD_FF STREQUAL "E0LL2Y")
287 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
295 export PRINTCOOR=PRINT_PDB
296 #-----------------------------------------------------------------------------
297 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
298 #-----------------------------------------------------------------------------
299 DD=${CMAKE_SOURCE_DIR}/PARAM
300 export BONDPAR=$DD/bond_AM1_ext_dum.parm
301 export THETPAR=$DD/theta_abinitio_old_ext.parm
302 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
303 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
304 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
305 export ELEPAR=$DD/electr_631Gdp_ext.parm
306 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
307 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
308 export SCPPAR=$DD/scp_ext.parm
309 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
310 export THETPARPDB=$DD/thetaml_ext.5parm
311 export ROTPARPDB=$DD/scgauss_ext.parm
312 export PATTERN=$DD/patterns.cart
313 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
315 export SIDEP=$DD/contact_ext.3.parm
317 #-----------------------------------------------------------------------------
318 echo CTEST_FULL_OUTPUT
319 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
320 ./cluster_wham_check.sh $1
322 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
324 if(UNRES_MD_FF STREQUAL "NEWCORR")
325 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
333 export PRINTCOOR=PRINT_PDB
334 #-----------------------------------------------------------------------------
335 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
336 #-----------------------------------------------------------------------------
337 DD=${CMAKE_SOURCE_DIR}/PARAM
338 export BONDPAR=$DD/bond_AM1_ext_dum.parm
339 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
340 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
341 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
342 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
343 export ELEPAR=$DD/electr_631Gdp_ext.parm
344 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
345 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
346 export SCPPAR=$DD/scp_ext.parm
347 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
348 export THETPARPDB=$DD/thetaml_ext.5parm
349 export ROTPARPDB=$DD/scgauss_ext.parm
350 export PATTERN=$DD/patterns.cart
351 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
353 export SIDEP=$DD/contact_ext.3.parm
355 #-----------------------------------------------------------------------------
356 echo CTEST_FULL_OUTPUT
357 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
358 ./cluster_wham_check.sh $1
360 endif(UNRES_MD_FF STREQUAL "NEWCORR")
363 # File permissions workaround
365 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
366 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
367 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
370 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
371 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
373 if(UNRES_MD_FF STREQUAL "E0LL2Y")
374 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
375 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
376 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
379 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
380 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
382 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
383 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
385 add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 1L2Y_wham 1L2Y_clust 2 )
388 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
389 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
391 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
392 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
393 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
396 add_test(NAME CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y.sh dfa_clust dfa_wham dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
399 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
401 if(UNRES_MD_FF STREQUAL "NEWCORR")
403 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
404 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
405 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
408 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
409 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
411 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
412 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
414 add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 1L2Y_wham 1L2Y_clust 2 )
417 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
418 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
420 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
421 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
423 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
424 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
426 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
427 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
429 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_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 CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y.sh dfa_clust dfa_wham dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
436 endif(UNRES_MD_FF STREQUAL "NEWCORR")