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
14 #================================================
15 # Set compiler flags for different sourcefiles
16 #================================================
17 if (Fortran_COMPILER_NAME STREQUAL "ifort")
18 set(FFLAGS0 "-mcmodel=medium -shared-intel -ip -w -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
19 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
20 set(FFLAGS0 "-std=legacy -mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
21 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
22 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
24 set(FFLAGS0 "-mcmodel=medium -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres " )
25 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
27 #=========================================
28 # Add MPI compiler flags
29 #=========================================
31 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
34 set_property(SOURCE ${UNRES_CLUSTER_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
36 #=========================================
37 # Settings for GAB force field
38 #=========================================
39 if(UNRES_MD_FF STREQUAL "GAB" )
40 # set preprocesor flags
41 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
43 #=========================================
44 # Settings for E0LL2Y force field
45 #=========================================
46 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
47 # set preprocesor flags
48 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
49 elseif(UNRES_MD_FF STREQUAL "4P")
50 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
51 endif(UNRES_MD_FF STREQUAL "GAB")
53 #=========================================
55 #=========================================
56 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DCLUST" )
58 #=========================================
59 # Compiler specific flags
60 #=========================================
61 if (Fortran_COMPILER_NAME STREQUAL "ifort")
62 # Add ifort preprocessor flags
63 set(CPPFLAGS "${CPPFLAGS} -DPGI")
64 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
65 # Add new gfortran flags
66 set(CPPFLAGS "${CPPFLAGS} -DG77")
67 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
68 # Add old gfortran flags
69 set(CPPFLAGS "${CPPFLAGS} -DG77")
70 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
71 set(CPPFLAGS "${CPPFLAGS} -DPGI")
72 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
73 list(APPEND UNRES_CLUSTER_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
74 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
75 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
78 #=========================================
79 # System specific flags
80 #=========================================
81 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
82 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
83 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
85 #=========================================
86 # Add MPI preprocessor flags
87 #=========================================
89 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
93 #=========================================
94 # Apply preprocesor flags to *.F files
95 #=========================================
96 set_property(SOURCE ${UNRES_CLUSTER_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
99 #========================================
100 # Setting binary name
101 #========================================
102 set(UNRES_CLUSTER_WHAM_BIN "cluster_wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
104 set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "LINUX -DPGI" )
106 #=========================================
107 # Set full unres CLUSTER sources
108 #=========================================
109 set(UNRES_CLUSTER_WHAM_SRCS ${UNRES_CLUSTER_WHAM_SRC0} proc_proc.c)
111 #=========================================
113 #=========================================
114 add_executable(UNRES_CLUSTER_WHAM_BIN ${UNRES_CLUSTER_WHAM_SRCS} )
115 set_target_properties(UNRES_CLUSTER_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_CLUSTER_WHAM_BIN})
116 set_property(TARGET UNRES_CLUSTER_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
118 #=========================================
120 #=========================================
123 target_link_libraries( UNRES_CLUSTER_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
124 endif(UNRES_WITH_MPI)
126 target_link_libraries( UNRES_CLUSTER_WHAM_BIN xdrf )
128 #=========================================
130 #=========================================
131 install(TARGETS UNRES_CLUSTER_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/cluster)
134 #=========================================
136 #=========================================
138 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
139 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
140 MESSAGE (STATUS "LAM MPI library detected")
141 set (boot_lam "-boot")
151 set (mpiexec "mpirun")
154 set (mpiexec "mpiexec")
157 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
161 export INTIN=1L2Y_wham
162 export OUTPUT=1L2Y_clust
165 export PRINTCOOR=PRINT_PDB
166 #-----------------------------------------------------------------------------
167 CLUSTER_WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_CLUSTER_WHAM_BIN}
168 #-----------------------------------------------------------------------------
169 DD=${CMAKE_SOURCE_DIR}/PARAM
170 export BONDPAR=$DD/bond_AM1.parm
171 export THETPAR=$DD/theta_abinitio.parm
172 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
173 export TORPAR=$DD/torsion_631Gdp.parm
174 export TORDPAR=$DD/torsion_double_631Gdp.parm
175 export ELEPAR=$DD/electr_631Gdp.parm
176 export SIDEPAR=$DD/scinter_$POT.parm
177 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
178 export SCPPAR=$DD/scp.parm
179 export SCCORPAR=$DD/sccor_am1_pawel.dat
180 export THETPARPDB=$DD/thetaml.5parm
181 export ROTPARPDB=$DD/scgauss.parm
182 export PATTERN=$DD/patterns.cart
184 export SIDEP=$DD/contact.3.parm
186 #-----------------------------------------------------------------------------
187 echo CTEST_FULL_OUTPUT
188 ${mpiexec} ${boot_lam} ${np} $2 $CLUSTER_WHAM_BIN
189 ./cluster_wham_check.sh $1
193 # File permissions workaround
195 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/cluster_wham_mpi_E0LL2Y.sh
196 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
197 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
200 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/cluster_wham_check.sh
201 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
202 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
205 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_clust.inp
206 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
208 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.cx
209 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
211 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
212 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
215 if(UNRES_MD_FF STREQUAL "E0LL2Y")
216 add_test(NAME CLUSTER_WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/cluster_wham_mpi_E0LL2Y.sh 1L2Y_clust 2 )
217 endif(UNRES_MD_FF STREQUAL "E0LL2Y")