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 comipiler flags for different sourcefiles
64 #================================================
65 if (Fortran_COMPILER_NAME STREQUAL "ifort")
66 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
67 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
68 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
70 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
71 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
73 #=========================================
74 # Add MPI compiler flags
75 #=========================================
77 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
80 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
82 #=========================================
83 # Settings for GAB force field
84 #=========================================
85 if(UNRES_MD_FF STREQUAL "GAB" )
86 # set preprocesor flags
87 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
89 #=========================================
90 # Settings for E0LL2Y force field
91 #=========================================
92 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
93 # set preprocesor flags
94 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
95 elseif(UNRES_MD_FF STREQUAL "4P")
96 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
97 endif(UNRES_MD_FF STREQUAL "GAB")
99 #=========================================
101 #=========================================
102 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
104 #=========================================
105 # Compiler specific flags
106 #=========================================
107 if (Fortran_COMPILER_NAME STREQUAL "ifort")
108 # Add ifort preprocessor flags
109 set(CPPFLAGS "${CPPFLAGS} -DPGI")
110 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
111 # Add new gfortran flags
112 set(CPPFLAGS "${CPPFLAGS} -DG77")
113 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
114 # Add old gfortran flags
115 set(CPPFLAGS "${CPPFLAGS} -DG77")
116 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
119 #=========================================
120 # System specific flags
121 #=========================================
122 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
123 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
124 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
126 #=========================================
127 # Add MPI preprocessor flags
128 #=========================================
130 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
131 endif(UNRES_WITH_MPI)
134 #=========================================
135 # Apply preprocesor flags to *.F files
136 #=========================================
137 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
140 #========================================
141 # Setting binary name
142 #========================================
143 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
145 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
147 #=========================================
148 # Set full unres CLUSTER sources
149 #=========================================
150 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
152 #=========================================
154 #=========================================
155 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
156 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
157 set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
159 #=========================================
161 #=========================================
164 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
165 endif(UNRES_WITH_MPI)
167 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
169 #=========================================
171 #=========================================
172 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
175 #=========================================
177 #=========================================
179 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
183 export INTIN=1L2Y_wham
184 export OUTPUT=1L2Y_clust
187 export PRINTCOOR=PRINT_PDB
188 #-----------------------------------------------------------------------------
189 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
190 #-----------------------------------------------------------------------------
191 DD=${CMAKE_SOURCE_DIR}/PARAM
192 export BONDPAR=$DD/bond_AM1.parm
193 export THETPAR=$DD/theta_abinitio.parm
194 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
195 export TORPAR=$DD/torsion_631Gdp.parm
196 export TORDPAR=$DD/torsion_double_631Gdp.parm
197 export ELEPAR=$DD/electr_631Gdp.parm
198 export SIDEPAR=$DD/scinter_$POT.parm
199 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
200 export SCPPAR=$DD/scp.parm
201 export SCCORPAR=$DD/sccor_am1_pawel.dat
202 export THETPARPDB=$DD/thetaml.5parm
203 export ROTPARPDB=$DD/scgauss.parm
204 export PATTERN=$DD/patterns.cart
206 export SIDEP=$DD/contact.3.parm
208 #-----------------------------------------------------------------------------
209 echo CTEST_FULL_OUTPUT
210 mpiexec -np $2 $CLUSTER_WHAM_BIN
211 ./cluster_wham_check.sh $1
215 # File permissions workaround
217 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
218 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
219 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
222 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
223 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
224 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
227 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
228 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
230 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
231 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
233 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
234 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
237 if(UNRES_MD_FF STREQUAL "E0LL2Y")
238 add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
239 endif(UNRES_MD_FF STREQUAL "E0LL2Y")