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" )
94 set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
95 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
97 #=========================================
98 # Add MPI compiler flags
99 #=========================================
101 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
102 endif(UNRES_WITH_MPI)
104 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
106 #=========================================
107 # Settings for GAB force field
108 #=========================================
109 if(UNRES_MD_FF STREQUAL "GAB" )
110 # set preprocesor flags
111 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
113 #=========================================
114 # Settings for E0LL2Y force field
115 #=========================================
116 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
117 # set preprocesor flags
118 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
119 elseif(UNRES_MD_FF STREQUAL "4P")
120 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
121 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
122 set(CPPFLAGS "PROCOR -DSPLITELE -DCORRCD -DNEWCORR" )
123 endif(UNRES_MD_FF STREQUAL "GAB")
125 #=========================================
127 #=========================================
128 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST")
131 set(CPPFLAGS "${CPPFLAGS} -DDFA")
134 #=========================================
135 # Compiler specific flags
136 #=========================================
137 if (Fortran_COMPILER_NAME STREQUAL "ifort")
138 # Add ifort preprocessor flags
139 set(CPPFLAGS "${CPPFLAGS} -DPGI")
140 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
141 # Add new gfortran flags
142 set(CPPFLAGS "${CPPFLAGS} -DG77")
143 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
144 # Add old gfortran flags
145 set(CPPFLAGS "${CPPFLAGS} -DG77")
146 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
147 set(CPPFLAGS "${CPPFLAGS} -DPGI")
148 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
149 list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
150 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
153 #=========================================
154 # System specific flags
155 #=========================================
156 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
157 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
158 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
160 #=========================================
161 # Add MPI preprocessor flags
162 #=========================================
164 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
165 endif(UNRES_WITH_MPI)
168 #=========================================
169 # Apply preprocesor flags to *.F files
170 #=========================================
171 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
173 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
175 #========================================
176 # Setting binary name
177 #========================================
179 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
181 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
184 #=========================================
185 # cinfo.f workaround for CMake
186 #=========================================
187 # get the current date
191 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
193 "C CMake generated file
195 include 'COMMON.IOUNITS'
196 write(iout,*)'++++ Compile info ++++'
197 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
200 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
201 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
202 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
203 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
204 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
205 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
206 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
209 " write(iout,*)'++++ End of compile info ++++'
214 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
217 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
220 #=========================================
221 # Set full unres CLUSTER sources
222 #=========================================
223 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
225 #=========================================
227 #=========================================
228 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
229 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
230 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
232 #=========================================
234 #=========================================
237 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
238 endif(UNRES_WITH_MPI)
240 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
243 #=========================================
245 #=========================================
246 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
249 #=========================================
251 #=========================================
253 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
254 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
255 MESSAGE (STATUS "LAM MPI library detected")
256 set (boot_lam "-boot")
266 set (mpiexec "mpirun")
269 set (mpiexec "mpiexec")
272 if(UNRES_MD_FF STREQUAL "E0LL2Y")
273 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
281 export PRINTCOOR=PRINT_PDB
282 #-----------------------------------------------------------------------------
283 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
284 #-----------------------------------------------------------------------------
285 DD=${CMAKE_SOURCE_DIR}/PARAM
286 export BONDPAR=$DD/bond_AM1_ext_dum.parm
287 export THETPAR=$DD/theta_abinitio_old_ext.parm
288 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
289 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
290 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
291 export ELEPAR=$DD/electr_631Gdp_ext.parm
292 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
293 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
294 export SCPPAR=$DD/scp_ext.parm
295 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
296 export THETPARPDB=$DD/thetaml_ext.5parm
297 export ROTPARPDB=$DD/scgauss_ext.parm
298 export PATTERN=$DD/patterns.cart
299 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
301 export SIDEP=$DD/contact_ext.3.parm
303 #-----------------------------------------------------------------------------
304 echo CTEST_FULL_OUTPUT
305 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
306 ./cluster_wham_check.sh $1
308 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
310 if(UNRES_MD_FF STREQUAL "NEWCORR")
311 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
319 export PRINTCOOR=PRINT_PDB
320 #-----------------------------------------------------------------------------
321 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
322 #-----------------------------------------------------------------------------
323 DD=${CMAKE_SOURCE_DIR}/PARAM
324 export BONDPAR=$DD/bond_AM1_ext_dum.parm
325 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
326 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
327 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
328 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
329 export ELEPAR=$DD/electr_631Gdp_ext.parm
330 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
331 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
332 export SCPPAR=$DD/scp_ext.parm
333 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
334 export THETPARPDB=$DD/thetaml_ext.5parm
335 export ROTPARPDB=$DD/scgauss_ext.parm
336 export PATTERN=$DD/patterns.cart
337 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
339 export SIDEP=$DD/contact_ext.3.parm
341 #-----------------------------------------------------------------------------
342 echo CTEST_FULL_OUTPUT
343 ${mpiexec} ${boot_lam} ${np} $4 $CLUSTER_WHAM_BIN | uniq
344 ./cluster_wham_check.sh $1
346 endif(UNRES_MD_FF STREQUAL "NEWCORR")
349 # File permissions workaround
351 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
352 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
353 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
356 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
357 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
359 if(UNRES_MD_FF STREQUAL "E0LL2Y")
360 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
361 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
362 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
365 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
366 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
368 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
369 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
371 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 )
374 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
375 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
377 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
378 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
379 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
382 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 )
385 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
387 if(UNRES_MD_FF STREQUAL "NEWCORR")
389 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/cluster_wham_check.sh
390 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
391 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
394 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_clust.inp
395 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
397 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_wham.cx
398 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
400 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 )
403 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
404 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.pdb" )
406 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
407 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.sco" )
409 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
410 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*.dat" )
412 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
413 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa/ FILES_MATCHING PATTERN "*" )
415 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
416 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
417 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
420 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 )
422 endif(UNRES_MD_FF STREQUAL "NEWCORR")