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 ${FFLAGS0} )
110 #=========================================
111 # Settings for GAB force field
112 #=========================================
113 if(UNRES_MD_FF STREQUAL "GAB" )
114 # set preprocesor flags
115 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
117 #=========================================
118 # Settings for E0LL2Y force field
119 #=========================================
120 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
121 # set preprocesor flags
122 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
123 elseif(UNRES_MD_FF STREQUAL "4P")
124 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
125 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
126 set(CPPFLAGS "PROCOR -DSPLITELE -DCORRCD -DNEWCORR" )
127 endif(UNRES_MD_FF STREQUAL "GAB")
129 #=========================================
131 #=========================================
132 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST")
135 set(CPPFLAGS "${CPPFLAGS} -DDFA")
138 #=========================================
139 # Compiler specific flags
140 #=========================================
141 if (Fortran_COMPILER_NAME STREQUAL "ifort")
142 # Add ifort preprocessor flags
143 set(CPPFLAGS "${CPPFLAGS} -DPGI")
144 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
145 # Add new gfortran flags
146 set(CPPFLAGS "${CPPFLAGS} -DG77")
147 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
148 # Add old gfortran flags
149 set(CPPFLAGS "${CPPFLAGS} -DG77")
150 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
151 set(CPPFLAGS "${CPPFLAGS} -DPGI")
152 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
153 list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
154 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
157 #=========================================
158 # System specific flags
159 #=========================================
160 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
161 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
162 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
164 #=========================================
165 # Add MPI preprocessor flags
166 #=========================================
168 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
169 endif(UNRES_WITH_MPI)
172 #=========================================
173 # Apply preprocesor flags to *.F files
174 #=========================================
175 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
177 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
179 #========================================
180 # Setting binary name
181 #========================================
183 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
185 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
188 #=========================================
189 # cinfo.f workaround for CMake
190 #=========================================
191 # get the current date
195 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
197 "C CMake generated file
199 include 'COMMON.IOUNITS'
200 write(iout,*)'++++ Compile info ++++'
201 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
204 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
205 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
206 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
207 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
208 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
209 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
210 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
213 " write(iout,*)'++++ End of compile info ++++'
218 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
221 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
224 #=========================================
225 # Set full unres CLUSTER sources
226 #=========================================
227 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
229 #=========================================
231 #=========================================
232 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
233 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
234 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
236 #=========================================
238 #=========================================
241 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
242 endif(UNRES_WITH_MPI)
244 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
247 #=========================================
249 #=========================================
250 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
253 #=========================================
255 #=========================================
257 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
258 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
259 MESSAGE (STATUS "LAM MPI library detected")
260 set (boot_lam "-boot")
270 set (mpiexec "mpirun")
273 set (mpiexec "mpiexec")
276 if(UNRES_MD_FF STREQUAL "E0LL2Y")
277 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
285 export PRINTCOOR=PRINT_PDB
286 #-----------------------------------------------------------------------------
287 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
288 #-----------------------------------------------------------------------------
289 DD=${CMAKE_SOURCE_DIR}/PARAM
290 export BONDPAR=$DD/bond_AM1_ext_dum.parm
291 export THETPAR=$DD/theta_abinitio_old_ext.parm
292 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
293 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
294 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
295 export ELEPAR=$DD/electr_631Gdp_ext.parm
296 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
297 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
298 export SCPPAR=$DD/scp_ext.parm
299 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
300 export THETPARPDB=$DD/thetaml_ext.5parm
301 export ROTPARPDB=$DD/scgauss_ext.parm
302 export PATTERN=$DD/patterns.cart
303 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
305 export SIDEP=$DD/contact_ext.3.parm
307 #-----------------------------------------------------------------------------
308 echo CTEST_FULL_OUTPUT
309 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
310 ./cluster_wham_check.sh $1
312 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
314 if(UNRES_MD_FF STREQUAL "NEWCORR")
315 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
323 export PRINTCOOR=PRINT_PDB
324 #-----------------------------------------------------------------------------
325 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
326 #-----------------------------------------------------------------------------
327 DD=${CMAKE_SOURCE_DIR}/PARAM
328 export BONDPAR=$DD/bond_AM1_ext_dum.parm
329 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
330 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
331 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
332 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
333 export ELEPAR=$DD/electr_631Gdp_ext.parm
334 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
335 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
336 export SCPPAR=$DD/scp_ext.parm
337 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
338 export THETPARPDB=$DD/thetaml_ext.5parm
339 export ROTPARPDB=$DD/scgauss_ext.parm
340 export PATTERN=$DD/patterns.cart
341 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
343 export SIDEP=$DD/contact_ext.3.parm
345 #-----------------------------------------------------------------------------
346 echo CTEST_FULL_OUTPUT
347 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
348 ./cluster_wham_check.sh $1
350 endif(UNRES_MD_FF STREQUAL "NEWCORR")
353 # File permissions workaround
355 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
356 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
357 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
361 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
363 if(UNRES_MD_FF STREQUAL "E0LL2Y")
364 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.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_clust.inp
370 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
372 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
373 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
375 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 )
378 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
379 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
381 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
382 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
383 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
386 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 )
389 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
391 if(UNRES_MD_FF STREQUAL "NEWCORR")
393 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
394 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
395 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
398 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
399 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
401 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
402 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
404 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 )
407 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
408 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
410 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
411 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
413 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
414 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
416 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
417 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
419 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
420 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
421 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
424 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 )
426 endif(UNRES_MD_FF STREQUAL "NEWCORR")