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
56 set(UNRES_CLUSTER_WHAM_M_PP_SRC
74 read_constr_homology.F
79 set(UNRES_CLUSTER_WHAM_M_SRC0 ${UNRES_CLUSTER_WHAM_M_SRC0} dfa.F )
80 set(UNRES_CLUSTER_WHAM_M_PP_SRC ${UNRES_CLUSTER_WHAM_M_PP_SRC} dfa.F )
84 #================================================
85 # Set comipiler flags for different sourcefiles
86 #================================================
87 if (Fortran_COMPILER_NAME STREQUAL "ifort")
88 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
89 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
90 set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
91 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
92 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
93 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
94 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
96 set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
97 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
99 #=========================================
100 # Add MPI compiler flags
101 #=========================================
103 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
104 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
106 endif(UNRES_WITH_MPI)
108 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
110 #=========================================
111 # Settings for GAB force field
112 #=========================================
113 if(UNRES_MD_FF STREQUAL "GAB" )
114 # set preprocesor flags
115 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
117 #=========================================
118 # Settings for E0LL2Y force field
119 #=========================================
120 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
121 # set preprocesor flags
122 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB -DFOURBODY" )
123 elseif(UNRES_MD_FF STREQUAL "4P")
124 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
125 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
126 set(CPPFLAGS "PROCOR -DSPLITELE -DCORRCD -DNEWCORR" )
127 endif(UNRES_MD_FF STREQUAL "GAB")
129 #=========================================
131 #=========================================
132 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST")
135 set(CPPFLAGS "${CPPFLAGS} -DDFA")
139 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG" )
142 #=========================================
143 # Compiler specific flags
144 #=========================================
145 if (Fortran_COMPILER_NAME STREQUAL "ifort")
146 # Add ifort preprocessor flags
147 set(CPPFLAGS "${CPPFLAGS} -DPGI")
148 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
149 # Add new gfortran flags
150 set(CPPFLAGS "${CPPFLAGS} -DG77")
151 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
152 # Add old gfortran flags
153 set(CPPFLAGS "${CPPFLAGS} -DG77")
154 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
155 set(CPPFLAGS "${CPPFLAGS} -DPGI")
156 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
157 list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
158 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
161 #=========================================
162 # System specific flags
163 #=========================================
164 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
165 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
166 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
168 #=========================================
169 # Add MPI preprocessor flags
170 #=========================================
172 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
173 endif(UNRES_WITH_MPI)
176 #=========================================
177 # Apply preprocesor flags to *.F files
178 #=========================================
179 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
181 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
183 #========================================
184 # Setting binary name
185 #========================================
193 set(HCD-5D "_HCD-5D")
195 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
197 #=========================================
198 # cinfo.f workaround for CMake
199 #=========================================
200 # get the current date
204 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
206 "C CMake generated file
208 include 'COMMON.IOUNITS'
209 write(iout,*)'++++ Compile info ++++'
210 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
213 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
214 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
215 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
216 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
217 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
218 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
219 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
222 " write(iout,*)'++++ End of compile info ++++'
227 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
230 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
233 #=========================================
234 # Set full unres CLUSTER sources
235 #=========================================
236 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
238 #=========================================
240 #=========================================
241 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
242 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
243 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
245 #=========================================
247 #=========================================
250 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
251 endif(UNRES_WITH_MPI)
253 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
256 #=========================================
258 #=========================================
259 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
262 #=========================================
264 #=========================================
266 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
267 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
268 MESSAGE (STATUS "LAM MPI library detected")
269 set (boot_lam "-boot")
279 set (mpiexec "mpirun")
282 set (mpiexec "mpiexec")
285 if(UNRES_MD_FF STREQUAL "E0LL2Y")
286 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
294 export PRINTCOOR=PRINT_PDB
295 #-----------------------------------------------------------------------------
296 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
297 #-----------------------------------------------------------------------------
298 DD=${CMAKE_SOURCE_DIR}/PARAM
299 export BONDPAR=$DD/bond_AM1_ext_dum.parm
300 export THETPAR=$DD/theta_abinitio_old_ext.parm
301 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
302 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
303 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
304 export ELEPAR=$DD/electr_631Gdp_ext.parm
305 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
306 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
307 export SCPPAR=$DD/scp_ext.parm
308 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
309 export THETPARPDB=$DD/thetaml_ext.5parm
310 export ROTPARPDB=$DD/scgauss_ext.parm
311 export PATTERN=$DD/patterns.cart
312 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
314 export SIDEP=$DD/contact_ext.3.parm
316 #-----------------------------------------------------------------------------
317 echo CTEST_FULL_OUTPUT
318 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
319 ./cluster_wham_check.sh $1
321 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
323 if(UNRES_MD_FF STREQUAL "NEWCORR")
324 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
332 export PRINTCOOR=PRINT_PDB
333 #-----------------------------------------------------------------------------
334 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
335 #-----------------------------------------------------------------------------
336 DD=${CMAKE_SOURCE_DIR}/PARAM
337 export BONDPAR=$DD/bond_AM1_ext_dum.parm
338 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
339 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
340 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
341 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
342 export ELEPAR=$DD/electr_631Gdp_ext.parm
343 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
344 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
345 export SCPPAR=$DD/scp_ext.parm
346 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
347 export THETPARPDB=$DD/thetaml_ext.5parm
348 export ROTPARPDB=$DD/scgauss_ext.parm
349 export PATTERN=$DD/patterns.cart
350 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
352 export SIDEP=$DD/contact_ext.3.parm
354 #-----------------------------------------------------------------------------
355 echo CTEST_FULL_OUTPUT
356 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
357 ./cluster_wham_check.sh $1
359 endif(UNRES_MD_FF STREQUAL "NEWCORR")
362 # File permissions workaround
364 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
365 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
366 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
369 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
370 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
372 if(UNRES_MD_FF STREQUAL "E0LL2Y")
373 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
374 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
375 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
379 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
381 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
382 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
384 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 )
387 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
388 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
390 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
391 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
392 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
395 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 )
398 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
400 if(UNRES_MD_FF STREQUAL "NEWCORR")
402 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
403 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
404 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
408 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
411 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
413 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 )
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
420 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
423 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
426 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
428 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
429 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
430 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
433 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 )
435 endif(UNRES_MD_FF STREQUAL "NEWCORR")