2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
94 #================================================
95 # Set comipiler flags for different sourcefiles
96 #================================================
97 if (Fortran_COMPILER_NAME STREQUAL "ifort")
98 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
99 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
100 set(FFLAGS0 "-std=legacy -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
102 set(FFLAGS0 " -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
103 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
106 #=========================================
107 # Add MPI compiler flags
108 #=========================================
110 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
111 endif(UNRES_WITH_MPI)
113 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
115 #=========================================
116 # Settings for GAB force field
117 #=========================================
119 if(UNRES_MD_FF STREQUAL "GAB" )
120 # set preprocesor flags
121 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
123 #=========================================
124 # Settings for E0LL2Y force field
125 #=========================================
126 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
127 # set preprocesor flags
128 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
129 elseif(UNRES_MD_FF STREQUAL "4P")
130 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
131 endif(UNRES_MD_FF STREQUAL "GAB")
134 #=========================================
136 #=========================================
137 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ")
140 #=========================================
141 # System specific flags
142 #=========================================
143 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
144 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
145 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
147 #=========================================
148 # Compiler specific flags
149 #=========================================
151 if (Fortran_COMPILER_NAME STREQUAL "ifort")
152 # Add ifort preprocessor flags
153 set(CPPFLAGS "${CPPFLAGS} -DPGI")
154 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
155 # Add new gfortran flags
156 set(CPPFLAGS "${CPPFLAGS} -DG77")
157 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
158 # Add old gfortran flags
159 set(CPPFLAGS "${CPPFLAGS} -DG77")
160 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
162 #=========================================
163 # Add MPI preprocessor flags
164 #=========================================
165 set(CPPFLAGS "${CPPFLAGS} -DMPI")
167 #=========================================
168 # Add 64-bit specific preprocessor flags
169 #=========================================
170 if (architektura STREQUAL "64")
171 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
172 endif (architektura STREQUAL "64")
174 #=========================================
175 # Apply preprocesor flags to *.F files
176 #=========================================
177 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
180 #========================================
181 # Setting binary name
182 #========================================
183 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
185 #=========================================
186 # cinfo.f workaround for CMake
187 #=========================================
188 # get the current date
192 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
194 "C CMake generated file
196 include 'COMMON.IOUNITS'
197 write(iout,*)'++++ Compile info ++++'
198 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
201 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
202 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
203 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
204 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
205 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
206 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
207 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
210 " write(iout,*)'++++ End of compile info ++++'
215 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
217 #=========================================
218 # Set full unres CSA sources
219 #=========================================
220 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
222 #=========================================
224 #=========================================
225 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
226 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
227 set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
228 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
230 #=========================================
232 #=========================================
234 target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
236 target_link_libraries( UNRES_WHAM_BIN xdrf )
238 #=========================================
240 #=========================================
241 install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
244 #=========================================
246 #=========================================
248 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
249 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
250 MESSAGE (STATUS "LAM MPI library detected")
251 set (boot_lam "-boot")
261 set (mpiexec "mpirun")
264 set (mpiexec "mpiexec")
268 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
272 #-----------------------------------------------------------------------------
273 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
274 #-----------------------------------------------------------------------------
275 DD=${CMAKE_SOURCE_DIR}/PARAM
276 export BONDPAR=$DD/bond_AM1.parm
277 export THETPAR=$DD/theta_abinitio.parm
278 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
279 export TORPAR=$DD/torsion_631Gdp.parm
280 export TORDPAR=$DD/torsion_double_631Gdp.parm
281 export ELEPAR=$DD/electr_631Gdp.parm
282 export SIDEPAR=$DD/scinter_$POT.parm
283 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
284 export SCPPAR=$DD/scp.parm
285 export SCCORPAR=$DD/sccor_am1_pawel.dat
286 export THETPARPDB=$DD/thetaml.5parm
287 export ROTPARPDB=$DD/scgauss.parm
288 export PATTERN=$DD/patterns.cart
290 export SIDEP=$DD/contact.3.parm
292 #-----------------------------------------------------------------------------
293 echo CTEST_FULL_OUTPUT
294 ${mpiexec} ${boot_lam} ${np} $2 $WHAM_BIN
299 # File permissions workaround
301 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
302 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
303 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
306 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
307 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
308 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
311 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
312 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
314 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd_MD000.cx
315 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
317 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
318 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
321 if(UNRES_MD_FF STREQUAL "E0LL2Y")
322 add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
323 endif(UNRES_MD_FF STREQUAL "E0LL2Y")