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
46 set(UNRES_CLUSTER_WHAM_M_PP_SRC
61 #================================================
62 # Set comipiler flags for different sourcefiles
63 #================================================
64 if (Fortran_COMPILER_NAME STREQUAL "ifort")
65 set(FFLAGS0 "-ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
66 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
67 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
69 set(FFLAGS0 "-I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
70 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
72 #=========================================
73 # Add MPI compiler flags
74 #=========================================
76 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
79 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
81 #=========================================
82 # Settings for GAB force field
83 #=========================================
84 if(UNRES_MD_FF STREQUAL "GAB" )
85 # set preprocesor flags
86 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
88 #=========================================
89 # Settings for E0LL2Y force field
90 #=========================================
91 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
92 # set preprocesor flags
93 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
94 elseif(UNRES_MD_FF STREQUAL "4P")
95 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
96 endif(UNRES_MD_FF STREQUAL "GAB")
98 #=========================================
100 #=========================================
101 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN")
103 #=========================================
104 # Compiler specific flags
105 #=========================================
106 if (Fortran_COMPILER_NAME STREQUAL "ifort")
107 # Add ifort preprocessor flags
108 set(CPPFLAGS "${CPPFLAGS} -DPGI")
109 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
110 # Add new gfortran flags
111 set(CPPFLAGS "${CPPFLAGS} -DG77")
112 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
113 # Add old gfortran flags
114 set(CPPFLAGS "${CPPFLAGS} -DG77")
115 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
118 #=========================================
119 # System specific flags
120 #=========================================
121 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
122 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
123 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
125 #=========================================
126 # Add MPI preprocessor flags
127 #=========================================
129 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
130 endif(UNRES_WITH_MPI)
133 #=========================================
134 # Apply preprocesor flags to *.F files
135 #=========================================
136 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
138 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
140 #========================================
141 # Setting binary name
142 #========================================
143 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
145 #=========================================
146 # Set full unres CLUSTER sources
147 #=========================================
148 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} proc_proc.c)
150 #=========================================
152 #=========================================
153 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
154 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
155 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
157 #=========================================
159 #=========================================
162 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
163 endif(UNRES_WITH_MPI)
165 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
168 #=========================================
170 #=========================================
171 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
174 #=========================================
176 #=========================================
178 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
182 export INTIN=1L2Y_wham
183 export OUTPUT=1L2Y_clust
186 export PRINTCOOR=PRINT_PDB
187 #-----------------------------------------------------------------------------
188 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
189 #-----------------------------------------------------------------------------
190 DD=${CMAKE_SOURCE_DIR}/PARAM
191 export BONDPAR=$DD/bond_AM1.parm
192 export THETPAR=$DD/theta_abinitio.parm
193 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
194 export TORPAR=$DD/torsion_631Gdp.parm
195 export TORDPAR=$DD/torsion_double_631Gdp.parm
196 export ELEPAR=$DD/electr_631Gdp.parm
197 export SIDEPAR=$DD/scinter_$POT.parm
198 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
199 export SCPPAR=$DD/scp.parm
200 export SCCORPAR=$DD/sccor_am1_pawel.dat
201 export THETPARPDB=$DD/thetaml.5parm
202 export ROTPARPDB=$DD/scgauss.parm
203 export PATTERN=$DD/patterns.cart
205 export SIDEP=$DD/contact.3.parm
207 #-----------------------------------------------------------------------------
208 echo CTEST_FULL_OUTPUT
209 mpiexec -np $2 $CLUSTER_WHAM_BIN
210 ./cluster_wham_check.sh $1
214 # File permissions workaround
216 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
217 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
218 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
221 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
222 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
223 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
226 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
227 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
229 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
230 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
232 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
233 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
236 if(UNRES_MD_FF STREQUAL "E0LL2Y")
237 add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
238 endif(UNRES_MD_FF STREQUAL "E0LL2Y")