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 ")
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 ${FFLAGS0} )
68 #=========================================
69 # Settings for GAB force field
70 #=========================================
71 if(UNRES_MD_FF STREQUAL "GAB" )
72 # set preprocesor flags
73 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
75 #=========================================
76 # Settings for E0LL2Y force field
77 #=========================================
78 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
79 # set preprocesor flags
80 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
81 elseif(UNRES_MD_FF STREQUAL "4P")
82 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
83 endif(UNRES_MD_FF STREQUAL "GAB")
85 #=========================================
87 #=========================================
88 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUSTER" )
90 #=========================================
91 # Compiler specific flags
92 #=========================================
93 if (Fortran_COMPILER_NAME STREQUAL "ifort")
94 # Add ifort preprocessor flags
95 set(CPPFLAGS "${CPPFLAGS} -DPGI")
96 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
97 # Add new gfortran flags
98 set(CPPFLAGS "${CPPFLAGS} -DG77")
99 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
100 # Add old gfortran flags
101 set(CPPFLAGS "${CPPFLAGS} -DG77")
102 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
103 set(CPPFLAGS "${CPPFLAGS} -DPGI")
104 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
105 list(APPEND UNRES_CLUSTER_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
106 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
107 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
110 #=========================================
111 # System specific flags
112 #=========================================
113 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
114 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
115 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
117 #=========================================
118 # Add MPI preprocessor flags
119 #=========================================
121 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
122 endif(UNRES_WITH_MPI)
125 #=========================================
126 # Apply preprocesor flags to *.F files
127 #=========================================
128 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
131 #========================================
132 # Setting binary name
133 #========================================
134 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
136 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
138 #=========================================
139 # Set full unres CLUSTER sources
140 #=========================================
141 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0})
143 #=========================================
145 #=========================================
146 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
147 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
148 set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
150 #=========================================
152 #=========================================
155 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
156 endif(UNRES_WITH_MPI)
158 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
160 #=========================================
162 #=========================================
163 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
166 #=========================================
168 #=========================================
170 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
171 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
172 MESSAGE (STATUS "LAM MPI library detected")
173 set (boot_lam "-boot")
183 set (mpiexec "mpirun")
186 set (mpiexec "mpiexec")
189 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
193 export INTIN=1L2Y_wham
194 export OUTPUT=1L2Y_clust
197 export PRINTCOOR=PRINT_PDB
198 #-----------------------------------------------------------------------------
199 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
200 #-----------------------------------------------------------------------------
201 DD=${CMAKE_SOURCE_DIR}/PARAM
202 export BONDPAR=$DD/bond_AM1.parm
203 export THETPAR=$DD/theta_abinitio.parm
204 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
205 export TORPAR=$DD/torsion_631Gdp.parm
206 export TORDPAR=$DD/torsion_double_631Gdp.parm
207 export ELEPAR=$DD/electr_631Gdp.parm
208 export SIDEPAR=$DD/scinter_$POT.parm
209 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
210 export SCPPAR=$DD/scp.parm
211 export SCCORPAR=$DD/sccor_am1_pawel.dat
212 export THETPARPDB=$DD/thetaml.5parm
213 export ROTPARPDB=$DD/scgauss.parm
214 export PATTERN=$DD/patterns.cart
216 export SIDEP=$DD/contact.3.parm
218 #-----------------------------------------------------------------------------
219 echo CTEST_FULL_OUTPUT
220 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
221 ./cluster_wham_check.sh $1
225 # File permissions workaround
227 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
228 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
229 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
232 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
233 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
234 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
237 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
238 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
240 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
241 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
243 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
244 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
247 if(UNRES_MD_FF STREQUAL "E0LL2Y")
248 add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
249 endif(UNRES_MD_FF STREQUAL "E0LL2Y")