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
69 set(UNRES_CSA_SRC3 energy_p_new_barrier.F gradient_p.F )
79 energy_p_new_barrier.F
104 #================================================
105 # Set comipiler flags for different sourcefiles
106 #================================================
107 if (Fortran_COMPILER_NAME STREQUAL "ifort")
108 set(FFLAGS0 "-c -ip -w" )
109 set(FFLAGS1 "-c -w -g -d2 -CA -CB" )
110 set(FFLAGS2 "-c -w -g -00 ")
111 #set(FFLAGS3 "-c -w -O3 -ipo -ipo_obj -opt_report" )
112 set(FFLAGS3 "-c -w -ipo " )
113 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
114 set(FFLAGS0 "-std=legacy -cpp -c -I. ")
115 set(FFLAGS1 "-std=legacy -cpp -c -g -I. " )
116 set(FFLAGS2 "-std=legacy -cpp -c -I. ")
117 set(FFLAGS3 "-cpp -c -I. " )
119 set(FFLAGS0 "-std=legacy " )
120 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
123 # Add MPI compiler flags
125 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
126 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
127 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
128 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
129 endif(UNRES_WITH_MPI)
131 set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
132 set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
133 set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
134 set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
136 #=========================================
137 # Settings for CSA force fields
138 #=========================================
140 if(UNRES_CSA_FF STREQUAL "CASP3" )
141 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
142 elseif(UNRES_CSA_FF STREQUAL "ALPHA")
143 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
144 elseif(UNRES_CSA_FF STREQUAL "BETA")
145 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
146 elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
147 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
148 elseif(UNRES_CSA_FF STREQUAL "CASP5")
149 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
150 elseif(UNRES_CSA_FF STREQUAL "3P")
151 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
152 elseif(UNRES_CSA_FF STREQUAL "4P")
153 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
154 elseif(UNRES_CSA_FF STREQUAL "GAB" )
155 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
156 elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
157 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
158 endif(UNRES_CSA_FF STREQUAL "CASP3")
160 #=========================================
161 # System specific flags
162 #=========================================
163 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
164 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
165 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
167 #=========================================
168 # Compiler specific flags
169 #=========================================
171 if (Fortran_COMPILER_NAME STREQUAL "ifort")
172 # Add ifort preprocessor flags
173 set(CPPFLAGS "${CPPFLAGS} -DPGI")
174 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
175 # Add new gfortran flags
176 set(CPPFLAGS "${CPPFLAGS} -DG77")
177 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
178 # Add old gfortran flags
179 set(CPPFLAGS "${CPPFLAGS} -DG77")
180 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
181 set(CPPFLAGS "${CPPFLAGS} -DPGI")
182 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
183 list(APPEND UNRES_CSA_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
184 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
186 #=========================================
187 # Add MPI preprocessor flags
188 #=========================================
189 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
191 #=========================================
192 # add 64-bit specific preprocessor flags
193 #=========================================
194 if (architektura STREQUAL "64")
195 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
196 endif (architektura STREQUAL "64")
198 # Apply preprocesor flags to *.F files
199 set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
202 #========================================
203 # Setting binary name
204 #========================================
205 set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
207 #=========================================
208 # cinfo.f workaround for CMake
209 #=========================================
210 # get the current date
214 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
216 "C CMake generated file
218 include 'COMMON.IOUNITS'
219 write(iout,*)'++++ Compile info ++++'
220 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
223 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
224 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
225 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
226 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
227 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
228 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
229 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
232 " write(iout,*)'++++ End of compile info ++++'
237 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
239 #=========================================
240 # Set full unres CSA sources
241 #=========================================
242 set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
244 #=========================================
246 #=========================================
247 add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
248 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
249 set_property(TARGET UNRES_BIN-CSA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
250 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
252 #=========================================
254 #=========================================
255 # link MPI library (libmpich.a)
256 target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
258 #target_link_libraries( ${UNRES_BIN} xdrf )
260 #=========================================
262 #=========================================
263 install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
266 #=========================================
268 #=========================================
270 if(UNRES_CSA_FF STREQUAL "4P")
272 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
273 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
275 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
276 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
278 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
279 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
282 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
283 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
284 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
288 #=========================================
290 #=========================================
292 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
297 #-----------------------------------------------------------------------------
298 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
299 #-----------------------------------------------------------------------------
300 DD=${CMAKE_SOURCE_DIR}/PARAM
301 export BONDPAR=$DD/bond.parm
302 export THETPAR=$DD/thetaml.5parm
303 export ROTPAR=$DD/scgauss.parm
304 export TORPAR=$DD/torsion_631Gdp.parm
305 export TORDPAR=$DD/torsion_double_631Gdp.parm
306 export ELEPAR=$DD/electr_631Gdp.parm
307 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
308 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
309 #export SCCORPAR=$DD/rotcorr_AM1.parm
310 export SCCORPAR=$DD/sccor_am1_pawel.dat
311 export SCPPAR=$DD/scp.parm
312 export PATTERN=$DD/patterns.cart
314 #-----------------------------------------------------------------------------
315 echo CTEST_FULL_OUTPUT
317 ./csa_energy_check.sh $1
321 # File permissions workaround
323 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
324 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
325 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
327 endif(UNRES_CSA_FF STREQUAL "4P")
329 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
331 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
332 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
334 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
335 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
337 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
338 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
341 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
342 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
343 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
347 #=========================================
349 #=========================================
351 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
356 #-----------------------------------------------------------------------------
357 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
358 #-----------------------------------------------------------------------------
359 DD=${CMAKE_SOURCE_DIR}/PARAM
360 export BONDPAR=$DD/bond_AM1.parm
361 export THETPAR=$DD/theta_abinitio.parm
362 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
363 export THETPARPDB=$DD/thetaml.5parm
364 export ROTPARPDB=$DD/scgauss.parm
365 export TORPAR=$DD/torsion_631Gdp.parm
366 export TORDPAR=$DD/torsion_double_631Gdp.parm
367 export ELEPAR=$DD/electr_631Gdp.parm
368 export SIDEPAR=$DD/scinter_$POT.parm
369 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
370 #export SCCORPAR=$DD/rotcorr_AM1.parm
371 export SCCORPAR=$DD/sccor_am1_pawel.dat
372 export SCPPAR=$DD/scp.parm
373 export PATTERN=$DD/patterns.cart
375 #-----------------------------------------------------------------------------
376 echo CTEST_FULL_OUTPUT
378 ./csa_energy_check.sh $1
382 # File permissions workaround
384 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
385 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
386 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
388 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
394 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
395 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
396 MESSAGE (STATUS "LAM MPI library detected")
397 set (boot_lam "-boot")
408 set (mpiexec "mpirun")
411 set (mpiexec "mpiexec")
415 if(UNRES_CSA_FF STREQUAL "4P")
416 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
417 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
418 endif(UNRES_CSA_FF STREQUAL "4P")
420 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
421 add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
422 add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
423 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")