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 "${CPPFLAGS} -DG77")
115 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
116 set(CPPFLAGS "${CPPFLAGS} -DPGI")
117 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
118 list(APPEND UNRES_CLUSTER_WHAM_M_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
119 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
122 #=========================================
123 # System specific flags
124 #=========================================
125 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
126 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
127 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
129 #=========================================
130 # Add MPI preprocessor flags
131 #=========================================
133 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
134 endif(UNRES_WITH_MPI)
137 #=========================================
138 # Apply preprocesor flags to *.F files
139 #=========================================
140 set_property(SOURCE ${UNRES_CLUSTER_WHAM_M_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
142 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
144 #========================================
145 # Setting binary name
146 #========================================
147 set(UNRES_CLUSTER_WHAM_M_BIN "cluster_wham-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
149 #=========================================
150 # Set full unres CLUSTER sources
151 #=========================================
152 set(UNRES_CLUSTER_WHAM_M_SRCS ${UNRES_CLUSTER_WHAM_M_SRC0} proc_proc.c)
154 #=========================================
156 #=========================================
157 add_executable(UNRES_CLUSTER_WHAM_M_BIN ${UNRES_CLUSTER_WHAM_M_SRCS} )
158 set_target_properties(UNRES_CLUSTER_WHAM_M_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_M_BIN})
159 set_property(TARGET UNRES_CLUSTER_WHAM_M_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
161 #=========================================
163 #=========================================
166 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN ${MPI_Fortran_LIBRARIES} )
167 endif(UNRES_WITH_MPI)
169 target_link_libraries( UNRES_CLUSTER_WHAM_M_BIN xdrf )
172 #=========================================
174 #=========================================
175 install(TARGETS UNRES_CLUSTER_WHAM_M_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
178 #=========================================
180 #=========================================
182 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
183 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
184 MESSAGE (STATUS "LAM MPI library detected")
185 set (boot_lam "-boot")
195 set (mpiexec "mpirun")
198 set (mpiexec "mpiexec")
202 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
206 export INTIN=1L2Y_wham
207 export OUTPUT=1L2Y_clust
210 export PRINTCOOR=PRINT_PDB
211 #-----------------------------------------------------------------------------
212 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_M_BIN}
213 #-----------------------------------------------------------------------------
214 DD=${CMAKE_SOURCE_DIR}/PARAM
215 export BONDPAR=$DD/bond_AM1.parm
216 export THETPAR=$DD/theta_abinitio.parm
217 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
218 export TORPAR=$DD/torsion_631Gdp.parm
219 export TORDPAR=$DD/torsion_double_631Gdp.parm
220 export ELEPAR=$DD/electr_631Gdp.parm
221 export SIDEPAR=$DD/scinter_$POT.parm
222 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
223 export SCPPAR=$DD/scp.parm
224 export SCCORPAR=$DD/sccor_am1_pawel.dat
225 export THETPARPDB=$DD/thetaml.5parm
226 export ROTPARPDB=$DD/scgauss.parm
227 export PATTERN=$DD/patterns.cart
229 export SIDEP=$DD/contact.3.parm
231 #-----------------------------------------------------------------------------
232 echo CTEST_FULL_OUTPUT
233 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
234 ./cluster_wham_check.sh $1
238 # File permissions workaround
240 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
241 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
242 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
245 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
246 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
247 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
250 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
251 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
253 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
254 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
256 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
257 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
260 if(UNRES_MD_FF STREQUAL "E0LL2Y")
261 add_test(NAME CLUSTER_WHAM_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
262 endif(UNRES_MD_FF STREQUAL "E0LL2Y")