2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
11 # dummy library for automatic dependency
12 set(UNRES_WHAM_SRC_DATA
18 ../unres/data/names.F90
19 ../unres/data/io_units.F90
20 ../unres/data/calc_data.F90
21 ../unres/data/compare_data.F90
22 ../unres/data/control_data.F90
23 ../unres/data/CSA_data.F90
24 ../unres/data/energy_data.F90
25 ../unres/data/geometry_data.F90
26 ../unres/data/MCM_data.F90
27 ../unres/data/MD_data.F90
28 ../unres/data/minim_data.F90
29 ../unres/data/MPI_data.F90
30 ../unres/data/comm_local.F90
36 ../unres/io_config.F90
37 ../unres/regularize.F90
49 #================================================
50 # Set compiler flags for different sourcefiles
51 #================================================
52 if (Fortran_COMPILER_NAME STREQUAL "ifort")
53 set (CMAKE_Fortran_FLAGS_RELEASE " -CB -g")
54 set (CMAKE_Fortran_FLAGS_DEBUG "-O0 -g -traceback")
55 set(FFLAGS0 "-fpp -mcmodel=large -shared-intel " )
56 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
57 set(FFLAGS0 "-fpp -std=legacy -mcmodel=large -g ")
58 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
59 set(FFLAGS0 "-fpp -mcmodel=medium -Mlarge_arrays ")
61 set(FFLAGS0 "-fpp -g -mcmodel=large " )
62 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
65 #=========================================
66 # Add MPI compiler flags
67 #=========================================
69 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
72 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
73 set_property(SOURCE ${UNRES_WHAM_SRC_DATA} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
75 #=========================================
76 # Settings for GAB force field
77 #=========================================
79 if(UNRES_MD_FF STREQUAL "GAB" )
80 # set preprocesor flags
81 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
83 #=========================================
84 # Settings for E0LL2Y force field
85 #=========================================
86 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
87 # set preprocesor flags
88 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
89 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
90 # set preprocesor flags
91 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
92 elseif(UNRES_MD_FF STREQUAL "4P")
93 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
94 endif(UNRES_MD_FF STREQUAL "GAB")
97 #=========================================
99 #=========================================
100 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM_RUN ")
103 #=========================================
104 # System specific flags
105 #=========================================
106 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
107 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
108 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
110 #=========================================
111 # Compiler specific flags
112 #=========================================
114 if (Fortran_COMPILER_NAME STREQUAL "ifort")
115 # Add ifort preprocessor flags
116 set(CPPFLAGS "${CPPFLAGS} -DPGI")
117 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
118 # Add new gfortran flags
119 set(CPPFLAGS "${CPPFLAGS} -DG77")
120 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
121 # Add old gfortran flags
122 set(CPPFLAGS "${CPPFLAGS} -DG77")
123 elseif (Fortran_COMPILER_NAME STREQUAL "pgF90")
124 set(CPPFLAGS "${CPPFLAGS} -DPGI")
125 FILE(COPY ${CMAKE_SOURCE_DIR}/source/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
126 list(APPEND UNRES_WHAM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
127 set(CMAKE_EXE_LINKER_FLAGS "-Bdynamic")
128 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
130 #=========================================
131 # Add MPI preprocessor flags
132 #=========================================
133 set(CPPFLAGS "${CPPFLAGS} -DMPI")
135 #=========================================
136 # Add 64-bit specific preprocessor flags
137 #=========================================
138 if (architektura STREQUAL "64")
139 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
140 endif (architektura STREQUAL "64")
142 #=========================================
143 # Apply preprocesor flags to *.F files
144 #=========================================
145 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
146 set_property(SOURCE ${UNRES_WHAM_SRC_DATA} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
148 #========================================
149 # Setting binary name
150 #========================================
151 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
153 #=========================================
154 # cinfo.f workaround for CMake
155 #=========================================
156 # get the current date
160 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90")
162 "! CMake generated file cinfo.F90
165 write(iout,*)'++++ Compile info ++++'
166 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
169 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
170 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
171 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
172 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
173 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
174 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
175 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
178 " write(iout,*)'++++ End of compile info ++++'
183 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
184 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_FLAGS "-D${CPPFLAGS}")
186 #=========================================
187 # Set full unres CSA sources
188 #=========================================
189 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.F90 )
191 #=========================================
193 #=========================================
194 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
195 add_library(wham_data_lib ${UNRES_WHAM_SRC_DATA})
196 target_link_libraries (UNRES_WHAM_BIN wham_data_lib)
197 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
198 set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
199 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
201 #=========================================
203 #=========================================
205 target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
207 target_link_libraries( UNRES_WHAM_BIN xdrf )
209 #=========================================
211 #=========================================
212 install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX})
215 #=========================================
217 #=========================================
219 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
220 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
221 MESSAGE (STATUS "LAM MPI library detected")
222 set (boot_lam "-boot")
232 set (mpiexec "mpirun")
235 set (mpiexec "mpiexec")
239 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
243 #-----------------------------------------------------------------------------
244 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
245 #-----------------------------------------------------------------------------
246 DD=${CMAKE_SOURCE_DIR}/PARAM
247 export BONDPAR=$DD/bond_AM1.parm
248 export THETPAR=$DD/theta_abinitio.parm
249 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
250 export TORPAR=$DD/torsion_631Gdp.parm
251 export TORDPAR=$DD/torsion_double_631Gdp.parm
252 export ELEPAR=$DD/electr_631Gdp.parm
253 export SIDEPAR=$DD/scinter_$POT.parm
254 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
255 export SCPPAR=$DD/scp.parm
256 export SCCORPAR=$DD/sccor_am1_pawel.dat
257 export THETPARPDB=$DD/thetaml.5parm
258 export ROTPARPDB=$DD/scgauss.parm
259 export PATTERN=$DD/patterns.cart
261 export SIDEP=$DD/contact.3.parm
263 #-----------------------------------------------------------------------------
264 echo CTEST_FULL_OUTPUT
265 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
270 # File permissions workaround
272 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
273 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
274 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
277 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
278 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
279 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
282 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
283 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
285 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
286 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
288 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
289 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
292 if(UNRES_MD_FF STREQUAL "E0LL2Y")
293 add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
294 endif(UNRES_MD_FF STREQUAL "E0LL2Y")