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
13 ../unres/data/names.F90
14 ../unres/data/io_units.F90
15 ../unres/data/calc_data.F90
16 ../unres/data/compare_data.F90
17 ../unres/data/control_data.F90
18 ../unres/data/energy_data.F90
19 ../unres/data/geometry_data.F90
20 ../unres/data/map_data.F90
21 ../unres/data/MCM_data.F90
22 ../unres/data/MD_data.F90
23 ../unres/data/minim_data.F90
24 ../unres/data/MPI_data.F90
25 ../unres/data/comm_local.F90
31 ../unres/io_config.F90
32 ../unres/regularize.F90
34 ../wham/conform_compar.F90
35 ../wham/work_partition.F90
44 #================================================
45 # Set compiler flags for different sourcefiles
46 #================================================
47 if (Fortran_COMPILER_NAME STREQUAL "ifort")
48 set (CMAKE_Fortran_FLAGS_RELEASE " ")
49 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
50 set(FFLAGS0 "-CB -g -fpp -mcmodel=medium -shared-intel -ip " )
51 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
52 set(FFLAGS0 "-std=legacy -mcmodel=medium " )
53 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
54 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays " )
56 set(FFLAGS0 "-mcmodel=medium " )
57 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
59 #=========================================
60 # Add MPI compiler flags
61 #=========================================
63 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
66 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
68 #=========================================
69 # Settings for GAB force field
70 #=========================================
71 if(UNRES_MD_FF STREQUAL "GAB" )
72 # set preprocesor flags
73 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
75 #=========================================
76 # Settings for E0LL2Y force field
77 #=========================================
78 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
79 # set preprocesor flags
80 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
81 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
82 # set preprocesor flags
83 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
84 elseif(UNRES_MD_FF STREQUAL "4P")
85 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
86 endif(UNRES_MD_FF STREQUAL "GAB")
88 #=========================================
90 #=========================================
91 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUSTER" )
93 #=========================================
94 # Compiler specific flags
95 #=========================================
96 if (Fortran_COMPILER_NAME STREQUAL "ifort")
97 # Add ifort preprocessor flags
98 set(CPPFLAGS "${CPPFLAGS} -DPGI")
99 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
100 # Add new gfortran flags
101 set(CPPFLAGS "${CPPFLAGS} -DG77")
102 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
103 # Add old gfortran flags
104 set(CPPFLAGS "${CPPFLAGS} -DG77")
105 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
106 set(CPPFLAGS "${CPPFLAGS} -DPGI")
107 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
108 list(APPEND UNRES_CLUSTER_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
109 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
110 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
113 #=========================================
114 # System specific flags
115 #=========================================
116 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
117 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
118 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
120 #=========================================
121 # Add MPI preprocessor flags
122 #=========================================
124 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
125 endif(UNRES_WITH_MPI)
128 #=========================================
129 # Apply preprocesor flags to *.F files
130 #=========================================
131 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
134 #========================================
135 # Setting binary name
136 #========================================
137 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
139 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
141 #=========================================
142 # Set full unres CLUSTER sources
143 #=========================================
144 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0})
146 #=========================================
148 #=========================================
149 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
150 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
151 set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
153 #=========================================
155 #=========================================
158 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
159 endif(UNRES_WITH_MPI)
161 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
163 #=========================================
165 #=========================================
166 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
169 #=========================================
171 #=========================================
173 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
174 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
175 MESSAGE (STATUS "LAM MPI library detected")
176 set (boot_lam "-boot")
186 set (mpiexec "mpirun")
189 set (mpiexec "mpiexec")
192 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
196 export INTIN=1L2Y_wham
197 export OUTPUT=1L2Y_clust
200 export PRINTCOOR=PRINT_PDB
201 #-----------------------------------------------------------------------------
202 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
203 #-----------------------------------------------------------------------------
204 DD=${CMAKE_SOURCE_DIR}/PARAM
205 export BONDPAR=$DD/bond_AM1.parm
206 export THETPAR=$DD/theta_abinitio.parm
207 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
208 export TORPAR=$DD/torsion_631Gdp.parm
209 export TORDPAR=$DD/torsion_double_631Gdp.parm
210 export ELEPAR=$DD/electr_631Gdp.parm
211 export SIDEPAR=$DD/scinter_$POT.parm
212 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
213 export SCPPAR=$DD/scp.parm
214 export SCCORPAR=$DD/sccor_am1_pawel.dat
215 export THETPARPDB=$DD/thetaml.5parm
216 export ROTPARPDB=$DD/scgauss.parm
217 export PATTERN=$DD/patterns.cart
219 export SIDEP=$DD/contact.3.parm
221 #-----------------------------------------------------------------------------
222 echo CTEST_FULL_OUTPUT
223 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
224 ./cluster_wham_check.sh $1
228 # File permissions workaround
230 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
231 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
232 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
235 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
236 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
237 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
240 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
241 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
243 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
244 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
246 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
247 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
250 if(UNRES_MD_FF STREQUAL "E0LL2Y")
251 add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
252 endif(UNRES_MD_FF STREQUAL "E0LL2Y")