2 # CMake project file for UNRES CSA version
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
28 energy_p_new_barrier.F
70 set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
80 energy_p_new_barrier.F
105 #================================================
106 # Set comipiler flags for different sourcefiles
107 #================================================
108 if (Fortran_COMPILER_NAME STREQUAL "ifort")
109 set(FFLAGS0 "-c -ip -w" )
110 set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
111 set(FFLAGS2 "-c -w -g -00 ")
112 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
113 set(FFLAGS3 "-c -w -ipo " )
114 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
115 set(FFLAGS0 "-std=legacy -cpp -c -I. ")
116 set(FFLAGS1 "-std=legacy -cpp -c -g -I. " )
117 set(FFLAGS2 "-std=legacy -cpp -c -I. ")
118 set(FFLAGS3 "-cpp -c -I. " )
119 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
122 # Add MPI compiler flags
124 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
125 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
126 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
127 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
128 endif(UNRES_WITH_MPI)
130 set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
131 set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
132 set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
133 set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
135 #=========================================
136 # Settings for CSA force fields
137 #=========================================
139 if(UNRES_CSA_FF STREQUAL "CASP3" )
140 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
141 elseif(UNRES_CSA_FF STREQUAL "ALPHA")
142 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
143 elseif(UNRES_CSA_FF STREQUAL "BETA")
144 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
145 elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
146 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
147 elseif(UNRES_CSA_FF STREQUAL "CASP5")
148 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
149 elseif(UNRES_CSA_FF STREQUAL "3P")
150 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
151 elseif(UNRES_CSA_FF STREQUAL "4P")
152 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
153 elseif(UNRES_CSA_FF STREQUAL "GAB" )
154 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
155 elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
156 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
157 endif(UNRES_CSA_FF STREQUAL "CASP3")
159 #=========================================
160 # System specific flags
161 #=========================================
162 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
163 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
164 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
166 #=========================================
167 # Compiler specific flags
168 #=========================================
170 if (Fortran_COMPILER_NAME STREQUAL "ifort")
171 # Add ifort preprocessor flags
172 set(CPPFLAGS "${CPPFLAGS} -DPGI")
173 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
174 # Add new gfortran flags
175 set(CPPFLAGS "${CPPFLAGS} -DG77")
176 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
177 # Add old gfortran flags
178 set(CPPFLAGS "${CPPFLAGS} -DG77")
179 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
181 #=========================================
182 # Add MPI preprocessor flags
183 #=========================================
184 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
186 #=========================================
187 # add 64-bit specific preprocessor flags
188 #=========================================
189 if (architektura STREQUAL "64")
190 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
191 endif (architektura STREQUAL "64")
193 # Apply preprocesor flags to *.F files
194 set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
197 #========================================
198 # Setting binary name
199 #========================================
200 set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
202 #=========================================
203 # cinfo.f workaround for CMake
204 #=========================================
205 # get the current date
209 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
211 "C CMake generated file
213 include 'COMMON.IOUNITS'
214 write(iout,*)'++++ Compile info ++++'
215 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
218 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
219 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
220 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
221 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
222 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
223 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
224 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
227 " write(iout,*)'++++ End of compile info ++++'
232 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
234 #=========================================
235 # Set full unres CSA sources
236 #=========================================
237 set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
239 #=========================================
241 #=========================================
242 add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
243 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
244 set_property(TARGET UNRES_BIN-CSA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
245 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
247 #=========================================
249 #=========================================
250 # link MPI library (libmpich.a)
251 target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
253 #target_link_libraries( ${UNRES_BIN} xdrf )
255 #=========================================
257 #=========================================
258 install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
261 #=========================================
263 #=========================================
265 if(UNRES_CSA_FF STREQUAL "4P")
267 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
268 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
270 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
271 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
272 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
276 #=========================================
278 #=========================================
280 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
285 #-----------------------------------------------------------------------------
286 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
287 #-----------------------------------------------------------------------------
288 DD=${CMAKE_SOURCE_DIR}/PARAM
289 export BONDPAR=$DD/bond.parm
290 export THETPAR=$DD/thetaml.5parm
291 export ROTPAR=$DD/scgauss.parm
292 export TORPAR=$DD/torsion_631Gdp.parm
293 export TORDPAR=$DD/torsion_double_631Gdp.parm
294 export ELEPAR=$DD/electr_631Gdp.parm
295 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
296 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
297 #export SCCORPAR=$DD/rotcorr_AM1.parm
298 export SCCORPAR=$DD/sccor_am1_pawel.dat
299 export SCPPAR=$DD/scp.parm
300 export PATTERN=$DD/patterns.cart
302 #-----------------------------------------------------------------------------
303 echo CTEST_FULL_OUTPUT
305 ./csa_energy_check.sh $1
309 # File permissions workaround
311 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
312 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
313 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
315 endif(UNRES_CSA_FF STREQUAL "4P")
319 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
320 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
321 MESSAGE (STATUS "LAM MPI library detected")
322 set (boot_lam "-boot")
327 if(UNRES_CSA_FF STREQUAL "4P")
328 add_test(NAME UNRES_CSA_global COMMAND mpiexec ${boot_lam} -np 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
329 endif(UNRES_CSA_FF STREQUAL "4P")