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
47 set(UNRES_CLUSTER_WHAM_M_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${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
73 set(FFLAGS0 "-mcmodel=medium -I. -I${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_M_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")
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_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
123 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
126 #=========================================
127 # System specific flags
128 #=========================================
129 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
130 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
131 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
133 #=========================================
134 # Add MPI preprocessor flags
135 #=========================================
137 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
138 endif(UNRES_WITH_MPI)
141 #=========================================
142 # Apply preprocesor flags to *.F files
143 #=========================================
144 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
146 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
148 #========================================
149 # Setting binary name
150 #========================================
151 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${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" )
189 #=========================================
190 # Set full unres CLUSTER sources
191 #=========================================
192 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
194 #=========================================
196 #=========================================
197 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
198 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
199 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
201 #=========================================
203 #=========================================
206 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
207 endif(UNRES_WITH_MPI)
209 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
212 #=========================================
214 #=========================================
215 install(TARGETS UNRES_CLUSTER_WHAM_M_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")
242 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
246 export INTIN=1L2Y_wham
247 export OUTPUT=1L2Y_clust
250 export PRINTCOOR=PRINT_PDB
251 #-----------------------------------------------------------------------------
252 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
253 #-----------------------------------------------------------------------------
254 DD=${CMAKE_SOURCE_DIR}/PARAM
255 export BONDPAR=$DD/bond_AM1_ext_dum.parm
256 export THETPAR=$DD/theta_abinitio_old_ext.parm
257 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
258 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
259 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
260 export ELEPAR=$DD/electr_631Gdp_ext.parm
261 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
262 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
263 export SCPPAR=$DD/scp_ext.parm
264 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
265 export THETPARPDB=$DD/thetaml_ext.5parm
266 export ROTPARPDB=$DD/scgauss_ext.parm
267 export PATTERN=$DD/patterns.cart
268 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
270 export SIDEP=$DD/contact_ext.3.parm
272 #-----------------------------------------------------------------------------
273 echo CTEST_FULL_OUTPUT
274 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
275 ./cluster_wham_check.sh $1
279 # File permissions workaround
281 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
282 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
283 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
286 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
287 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
288 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
291 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
292 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
294 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
295 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
297 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
298 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
301 if(UNRES_MD_FF STREQUAL "E0LL2Y")
302 add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
303 endif(UNRES_MD_FF STREQUAL "E0LL2Y")