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. " )
118 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
121 # Add MPI compiler flags
123 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
124 set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
125 set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
126 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
127 endif(UNRES_WITH_MPI)
129 set_property(SOURCE ${UNRES_CSA_SRC0} PROPERTY COMPILE_FLAGS ${FFLAGS0} )
130 set_property(SOURCE ${UNRES_CSA_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
131 set_property(SOURCE ${UNRES_CSA_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
132 set_property(SOURCE ${UNRES_CSA_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
134 #=========================================
135 # Settings for CSA force fields
136 #=========================================
138 if(UNRES_CSA_FF STREQUAL "CASP3" )
139 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DCRYST_TOR" )
140 elseif(UNRES_CSA_FF STREQUAL "ALPHA")
141 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
142 elseif(UNRES_CSA_FF STREQUAL "BETA")
143 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
144 elseif(UNRES_CSA_FF STREQUAL "ALPHABETA")
145 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
146 elseif(UNRES_CSA_FF STREQUAL "CASP5")
147 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DMOMENT -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
148 elseif(UNRES_CSA_FF STREQUAL "3P")
149 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
150 elseif(UNRES_CSA_FF STREQUAL "4P")
151 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
152 elseif(UNRES_CSA_FF STREQUAL "GAB" )
153 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
154 elseif(UNRES_CSA_FF STREQUAL "E0LL2Y" )
155 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
156 endif(UNRES_CSA_FF STREQUAL "CASP3")
158 #=========================================
159 # System specific flags
160 #=========================================
161 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
162 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
163 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
165 #=========================================
166 # Compiler specific flags
167 #=========================================
169 if (Fortran_COMPILER_NAME STREQUAL "ifort")
170 # Add ifort preprocessor flags
171 set(CPPFLAGS "${CPPFLAGS} -DPGI")
172 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
173 # Add new gfortran flags
174 set(CPPFLAGS "${CPPFLAGS} -DG77")
175 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
176 # Add old gfortran flags
177 set(CPPFLAGS "${CPPFLAGS} -DG77")
178 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
180 #=========================================
181 # Add MPI preprocessor flags
182 #=========================================
183 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
185 #=========================================
186 # add 64-bit specific preprocessor flags
187 #=========================================
188 if (architektura STREQUAL "64")
189 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
190 endif (architektura STREQUAL "64")
192 # Apply preprocesor flags to *.F files
193 set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
196 #========================================
197 # Setting binary name
198 #========================================
199 set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
201 #=========================================
202 # cinfo.f workaround for CMake
203 #=========================================
204 # get the current date
208 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
210 "C CMake generated file
212 include 'COMMON.IOUNITS'
213 write(iout,*)'++++ Compile info ++++'
214 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
217 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
218 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
219 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
220 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
221 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
222 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
223 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
226 " write(iout,*)'++++ End of compile info ++++'
231 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
233 #=========================================
234 # Set full unres CSA sources
235 #=========================================
236 set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
238 #=========================================
240 #=========================================
241 add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
242 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
243 set_property(TARGET UNRES_BIN-CSA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
244 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
246 #=========================================
248 #=========================================
249 # link MPI library (libmpich.a)
250 target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
252 #target_link_libraries( ${UNRES_BIN} xdrf )
254 #=========================================
256 #=========================================
257 install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
260 #=========================================
262 #=========================================
264 if(UNRES_CSA_FF STREQUAL "4P")
266 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
267 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
269 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
270 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
272 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
273 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
276 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
277 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
278 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
282 #=========================================
284 #=========================================
286 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
291 #-----------------------------------------------------------------------------
292 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
293 #-----------------------------------------------------------------------------
294 DD=${CMAKE_SOURCE_DIR}/PARAM
295 export BONDPAR=$DD/bond.parm
296 export THETPAR=$DD/thetaml.5parm
297 export ROTPAR=$DD/scgauss.parm
298 export TORPAR=$DD/torsion_631Gdp.parm
299 export TORDPAR=$DD/torsion_double_631Gdp.parm
300 export ELEPAR=$DD/electr_631Gdp.parm
301 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
302 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
303 #export SCCORPAR=$DD/rotcorr_AM1.parm
304 export SCCORPAR=$DD/sccor_am1_pawel.dat
305 export SCPPAR=$DD/scp.parm
306 export PATTERN=$DD/patterns.cart
308 #-----------------------------------------------------------------------------
309 echo CTEST_FULL_OUTPUT
311 ./csa_energy_check.sh $1
315 # File permissions workaround
317 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
318 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
319 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
321 endif(UNRES_CSA_FF STREQUAL "4P")
323 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
325 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
326 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
328 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
329 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
331 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
332 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
335 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
336 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
337 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
341 #=========================================
343 #=========================================
345 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
350 #-----------------------------------------------------------------------------
351 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
352 #-----------------------------------------------------------------------------
353 DD=${CMAKE_SOURCE_DIR}/PARAM
354 export BONDPAR=$DD/bond_AM1.parm
355 export THETPAR=$DD/theta_abinitio.parm
356 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
357 export THETPARPDB=$DD/thetaml.5parm
358 export ROTPARPDB=$DD/scgauss.parm
359 export TORPAR=$DD/torsion_631Gdp.parm
360 export TORDPAR=$DD/torsion_double_631Gdp.parm
361 export ELEPAR=$DD/electr_631Gdp.parm
362 export SIDEPAR=$DD/scinter_$POT.parm
363 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
364 #export SCCORPAR=$DD/rotcorr_AM1.parm
365 export SCCORPAR=$DD/sccor_am1_pawel.dat
366 export SCPPAR=$DD/scp.parm
367 export PATTERN=$DD/patterns.cart
369 #-----------------------------------------------------------------------------
370 echo CTEST_FULL_OUTPUT
372 ./csa_energy_check.sh $1
376 # File permissions workaround
378 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
379 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
380 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
382 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
388 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
389 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
390 MESSAGE (STATUS "LAM MPI library detected")
391 set (boot_lam "-boot")
402 set (mpiexec "mpirun")
405 set (mpiexec "mpiexec")
409 if(UNRES_CSA_FF STREQUAL "4P")
410 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
411 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
412 endif(UNRES_CSA_FF STREQUAL "4P")
414 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
415 add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
416 add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
417 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")