2 # CMake project file for cluster analysis from WHAM for single-chain proteins
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
10 set(UNRES_CLUSTER_WHAM_SRC0
47 set(UNRES_CLUSTER_WHAM_PP_SRC
63 #================================================
64 # Set comipiler flags for different sourcefiles
65 #================================================
66 if (Fortran_COMPILER_NAME STREQUAL "ifort")
67 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
68 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
69 set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
70 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
71 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
73 set(FFLAGS0 "-mcmodel=medium -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
74 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
76 #=========================================
77 # Add MPI compiler flags
78 #=========================================
80 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
83 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
85 #=========================================
86 # Settings for GAB force field
87 #=========================================
88 if(UNRES_MD_FF STREQUAL "GAB" )
89 # set preprocesor flags
90 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
92 #=========================================
93 # Settings for E0LL2Y force field
94 #=========================================
95 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
96 # set preprocesor flags
97 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
98 elseif(UNRES_MD_FF STREQUAL "4P")
99 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
100 endif(UNRES_MD_FF STREQUAL "GAB")
102 #=========================================
104 #=========================================
105 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
107 #=========================================
108 # Compiler specific flags
109 #=========================================
110 if (Fortran_COMPILER_NAME STREQUAL "ifort")
111 # Add ifort preprocessor flags
112 set(CPPFLAGS "${CPPFLAGS} -DPGI")
113 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
114 # Add new gfortran flags
115 set(CPPFLAGS "${CPPFLAGS} -DG77")
116 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
117 # Add old gfortran flags
118 set(CPPFLAGS "${CPPFLAGS} -DG77")
119 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
120 set(CPPFLAGS "${CPPFLAGS} -DPGI")
121 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
122 list(APPEND UNRES_CLUSTER_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
123 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
124 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
127 #=========================================
128 # System specific flags
129 #=========================================
130 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
131 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
132 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
134 #=========================================
135 # Add MPI preprocessor flags
136 #=========================================
138 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
139 endif(UNRES_WITH_MPI)
142 #=========================================
143 # Apply preprocesor flags to *.F files
144 #=========================================
145 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
148 #========================================
149 # Setting binary name
150 #========================================
151 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
153 #=========================================
154 # cinfo.f workaround for CMake
155 #=========================================
156 # get the current date
160 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
162 "C CMake generated file
164 include 'COMMON.IOUNITS'
165 write(iout,*)'++++ Compile info ++++'
166 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
169 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
170 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
171 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
172 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
173 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
174 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
175 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
178 " write(iout,*)'++++ End of compile info ++++'
183 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
186 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
188 #=========================================
189 # Set full unres CLUSTER sources
190 #=========================================
191 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
195 #=========================================
197 #=========================================
198 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
199 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
200 set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
202 #=========================================
204 #=========================================
207 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
208 endif(UNRES_WITH_MPI)
210 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
212 #=========================================
214 #=========================================
215 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
218 #=========================================
220 #=========================================
222 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
223 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
224 MESSAGE (STATUS "LAM MPI library detected")
225 set (boot_lam "-boot")
235 set (mpiexec "mpirun")
238 set (mpiexec "mpiexec")
241 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
245 export INTIN=1L2Y_wham
246 export OUTPUT=1L2Y_clust
249 export PRINTCOOR=PRINT_PDB
250 #-----------------------------------------------------------------------------
251 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
252 #-----------------------------------------------------------------------------
253 DD=${CMAKE_SOURCE_DIR}/PARAM
254 export BONDPAR=$DD/bond_AM1.parm
255 export THETPAR=$DD/theta_abinitio.parm
256 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
257 export TORPAR=$DD/torsion_631Gdp.parm
258 export TORDPAR=$DD/torsion_double_631Gdp.parm
259 export ELEPAR=$DD/electr_631Gdp.parm
260 export SIDEPAR=$DD/scinter_$POT.parm
261 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
262 export SCPPAR=$DD/scp.parm
263 export SCCORPAR=$DD/sccor_am1_pawel.dat
264 export THETPARPDB=$DD/thetaml.5parm
265 export ROTPARPDB=$DD/scgauss.parm
266 export PATTERN=$DD/patterns.cart
268 export SIDEP=$DD/contact.3.parm
270 #-----------------------------------------------------------------------------
271 echo CTEST_FULL_OUTPUT
272 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
273 ./cluster_wham_check.sh $1
277 # File permissions workaround
279 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
280 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
281 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
284 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
285 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
286 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
289 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
290 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
292 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
293 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
295 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
296 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
299 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
300 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
302 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y_dfa.sh
306 export INTIN=dfa_wham
307 export OUTPUT=dfa_clust
310 export PRINTCOOR=PRINT_PDB
311 #-----------------------------------------------------------------------------
312 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
313 #-----------------------------------------------------------------------------
314 DD=${CMAKE_SOURCE_DIR}/PARAM
315 export BONDPAR=$DD/bond_AM1.parm
316 export THETPAR=$DD/theta_abinitio.parm
317 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
318 export TORPAR=$DD/torsion_631Gdp.parm
319 export TORDPAR=$DD/torsion_double_631Gdp.parm
320 export ELEPAR=$DD/electr_631Gdp.parm
321 export SIDEPAR=$DD/scinter_$POT.parm
322 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
323 export SCPPAR=$DD/scp.parm
324 export SCCORPAR=$DD/sccor_am1_pawel.dat
325 export THETPARPDB=$DD/thetaml.5parm
326 export ROTPARPDB=$DD/scgauss.parm
327 export PATTERN=$DD/patterns.cart
329 export SIDEP=$DD/contact.3.parm
331 #-----------------------------------------------------------------------------
332 echo CTEST_FULL_OUTPUT
333 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
334 ./cluster_wham_check.sh $1
337 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y_dfa.sh
338 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
339 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
346 if(UNRES_MD_FF STREQUAL "E0LL2Y")
347 add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
349 add_test(NAME CLUSTER_WHAM_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/cluster_wham_mpi_E0LL2Y_dfa.sh dfa_clust 2 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
351 endif(UNRES_MD_FF STREQUAL "E0LL2Y")