2 # CMake project file for WHAM single chain version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
93 #================================================
94 # Set comipiler flags for different sourcefiles
95 #================================================
96 if (Fortran_COMPILER_NAME STREQUAL "ifort")
97 set(FFLAGS0 "-mcmodel=medium -shared-intel -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
98 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
99 set(FFLAGS0 "-std=legacy -g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
101 set(FFLAGS0 "-g -I. -I${CMAKE_CURRENT_SOURCE_DIR}/include_unres" )
102 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
105 #=========================================
106 # Add MPI compiler flags
107 #=========================================
109 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
110 endif(UNRES_WITH_MPI)
112 set_property(SOURCE ${UNRES_WHAM_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
114 #=========================================
115 # Settings for GAB force field
116 #=========================================
118 if(UNRES_MD_FF STREQUAL "GAB" )
119 # set preprocesor flags
120 set(CPPFLAGS "PROCOR -DSPLITELE -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
122 #=========================================
123 # Settings for E0LL2Y force field
124 #=========================================
125 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
126 # set preprocesor flags
127 set(CPPFLAGS "PROCOR -DSPLITELE -DSCCORPDB" )
128 elseif(UNRES_MD_FF STREQUAL "4P")
129 set(CPPFLAGS "SPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
130 endif(UNRES_MD_FF STREQUAL "GAB")
133 #=========================================
135 #=========================================
136 set(CPPFLAGS "${CPPFLAGS} -DUNRES -DISNAN -DWHAM ")
139 #=========================================
140 # System specific flags
141 #=========================================
142 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
143 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
144 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
146 #=========================================
147 # Compiler specific flags
148 #=========================================
150 if (Fortran_COMPILER_NAME STREQUAL "ifort")
151 # Add ifort preprocessor flags
152 set(CPPFLAGS "${CPPFLAGS} -DPGI")
153 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
154 # Add new gfortran flags
155 set(CPPFLAGS "${CPPFLAGS} -DG77")
156 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
157 # Add old gfortran flags
158 set(CPPFLAGS "${CPPFLAGS} -DG77")
159 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
161 #=========================================
162 # Add MPI preprocessor flags
163 #=========================================
164 set(CPPFLAGS "${CPPFLAGS} -DMPI")
166 #=========================================
167 # Add 64-bit specific preprocessor flags
168 #=========================================
169 if (architektura STREQUAL "64")
170 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
171 endif (architektura STREQUAL "64")
173 #=========================================
174 # Apply preprocesor flags to *.F files
175 #=========================================
176 set_property(SOURCE ${UNRES_WHAM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
179 #========================================
180 # Setting binary name
181 #========================================
182 set(UNRES_WHAM_BIN "wham_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
184 #=========================================
185 # cinfo.f workaround for CMake
186 #=========================================
187 # get the current date
191 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
193 "C CMake generated file
195 include 'COMMON.IOUNITS'
196 write(iout,*)'++++ Compile info ++++'
197 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
200 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
201 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
202 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
203 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
204 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
205 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
206 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
209 " write(iout,*)'++++ End of compile info ++++'
214 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
216 #=========================================
217 # Set full unres CSA sources
218 #=========================================
219 set(UNRES_WHAM_SRCS ${UNRES_WHAM_SRC0} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f proc_proc.c)
221 #=========================================
223 #=========================================
224 add_executable(UNRES_WHAM_BIN ${UNRES_WHAM_SRCS} )
225 set_target_properties(UNRES_WHAM_BIN PROPERTIES OUTPUT_NAME ${UNRES_WHAM_BIN})
226 set_property(TARGET UNRES_WHAM_BIN PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
227 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
229 #=========================================
231 #=========================================
233 target_link_libraries( UNRES_WHAM_BIN ${MPI_Fortran_LIBRARIES} )
235 target_link_libraries( UNRES_WHAM_BIN xdrf )
237 #=========================================
239 #=========================================
240 install(TARGETS UNRES_WHAM_BIN DESTINATION ${CMAKE_INSTALL_PREFIX}/wham)
243 #=========================================
245 #=========================================
247 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
251 #-----------------------------------------------------------------------------
252 WHAM_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_WHAM_BIN}
253 #-----------------------------------------------------------------------------
254 DD=${CMAKE_SOURCE_DIR}/PARAM
255 export BONDPAR=$DD/bond_AM1.parm
256 export THETPAR=$DD/theta_abinitio.parm
257 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
258 export TORPAR=$DD/torsion_631Gdp.parm
259 export TORDPAR=$DD/torsion_double_631Gdp.parm
260 export ELEPAR=$DD/electr_631Gdp.parm
261 export SIDEPAR=$DD/scinter_$POT.parm
262 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
263 export SCPPAR=$DD/scp.parm
264 export SCCORPAR=$DD/sccor_am1_pawel.dat
265 export THETPARPDB=$DD/thetaml.5parm
266 export ROTPARPDB=$DD/scgauss.parm
267 export PATTERN=$DD/patterns.cart
269 export SIDEP=$DD/contact.3.parm
271 #-----------------------------------------------------------------------------
272 echo CTEST_FULL_OUTPUT
273 mpiexec -np $2 $WHAM_BIN
278 # File permissions workaround
280 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/wham_mpi_E0LL2Y.sh
281 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
282 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
285 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/wham_check.sh
286 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
287 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
290 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_wham.inp
291 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
293 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_MD000.cx
294 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
296 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
297 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
300 if(UNRES_MD_FF STREQUAL "E0LL2Y")
301 add_test(NAME WHAM_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/wham_mpi_E0LL2Y.sh 1L2Y_wham 2 )
302 endif(UNRES_MD_FF STREQUAL "E0LL2Y")