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
46 set(UNRES_CLUSTER_WHAM_PP_SRC
62 #================================================
63 # Set compiler flags for different sourcefiles
64 #================================================
65 if (Fortran_COMPILER_NAME STREQUAL "ifort")
66 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
67 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
68 set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
69 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
70 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
72 set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
73 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
75 #=========================================
76 # Add MPI compiler flags
77 #=========================================
79 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
82 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
84 #=========================================
85 # Settings for GAB force field
86 #=========================================
87 if(UNRES_MD_FF STREQUAL "GAB" )
88 # set preprocesor flags
89 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
91 #=========================================
92 # Settings for E0LL2Y force field
93 #=========================================
94 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
95 # set preprocesor flags
96 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
97 elseif(UNRES_MD_FF STREQUAL "4P")
98 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
99 endif(UNRES_MD_FF STREQUAL "GAB")
101 #=========================================
103 #=========================================
104 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
106 #=========================================
107 # Compiler specific flags
108 #=========================================
109 if (Fortran_COMPILER_NAME STREQUAL "ifort")
110 # Add ifort preprocessor flags
111 set(CPPFLAGS "${CPPFLAGS} -DPGI")
112 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
113 # Add new gfortran flags
114 set(CPPFLAGS "${CPPFLAGS} -DG77")
115 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
116 # Add old gfortran flags
117 set(CPPFLAGS "${CPPFLAGS} -DG77")
118 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
119 set(CPPFLAGS "${CPPFLAGS} -DPGI")
120 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
121 list(APPEND UNRES_CLUSTER_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
122 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
123 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
126 #=========================================
127 # System specific flags
128 #=========================================
129 if(${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_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
147 #========================================
148 # Setting binary name
149 #========================================
150 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
152 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
154 #=========================================
155 # Set full unres CLUSTER sources
156 #=========================================
157 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
159 #=========================================
161 #=========================================
162 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
163 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
164 set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
166 #=========================================
168 #=========================================
171 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
172 endif(UNRES_WITH_MPI)
174 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
176 #=========================================
178 #=========================================
179 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
182 #=========================================
184 #=========================================
186 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
187 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
188 MESSAGE (STATUS "LAM MPI library detected")
189 set (boot_lam "-boot")
199 set (mpiexec "mpirun")
202 set (mpiexec "mpiexec")
205 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
209 export INTIN=1L2Y_wham
210 export OUTPUT=1L2Y_clust
213 export PRINTCOOR=PRINT_PDB
214 #-----------------------------------------------------------------------------
215 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
216 #-----------------------------------------------------------------------------
217 DD=${CMAKE_SOURCE_DIR}/PARAM
218 export BONDPAR=$DD/bond_AM1.parm
219 export THETPAR=$DD/theta_abinitio.parm
220 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
221 export TORPAR=$DD/torsion_631Gdp.parm
222 export TORDPAR=$DD/torsion_double_631Gdp.parm
223 export ELEPAR=$DD/electr_631Gdp.parm
224 export SIDEPAR=$DD/scinter_$POT.parm
225 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
226 export SCPPAR=$DD/scp.parm
227 export SCCORPAR=$DD/sccor_am1_pawel.dat
228 export THETPARPDB=$DD/thetaml.5parm
229 export ROTPARPDB=$DD/scgauss.parm
230 export PATTERN=$DD/patterns.cart
232 export SIDEP=$DD/contact.3.parm
234 #-----------------------------------------------------------------------------
235 echo CTEST_FULL_OUTPUT
236 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
237 ./cluster_wham_check.sh $1
241 # File permissions workaround
243 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
244 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
245 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
248 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
249 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
250 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
253 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
254 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
256 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
257 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
259 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
260 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
263 if(UNRES_MD_FF STREQUAL "E0LL2Y")
264 add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
265 endif(UNRES_MD_FF STREQUAL "E0LL2Y")