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 "${CPPFLAGS} -DG77")
179 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
180 set(CPPFLAGS "${CPPFLAGS} -DPGI")
181 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
182 list(APPEND UNRES_CSA_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
183 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
185 #=========================================
186 # Add MPI preprocessor flags
187 #=========================================
188 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
190 #=========================================
191 # add 64-bit specific preprocessor flags
192 #=========================================
193 if (architektura STREQUAL "64")
194 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
195 endif (architektura STREQUAL "64")
197 # Apply preprocesor flags to *.F files
198 set_property(SOURCE ${UNRES_CSA_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
201 #========================================
202 # Setting binary name
203 #========================================
204 set(UNRES_BIN "unresCSA_${Fortran_COMPILER_NAME}_MPI_${UNRES_CSA_FF}.exe")
206 #=========================================
207 # cinfo.f workaround for CMake
208 #=========================================
209 # get the current date
213 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
215 "C CMake generated file
217 include 'COMMON.IOUNITS'
218 write(iout,*)'++++ Compile info ++++'
219 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
222 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
223 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
224 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
225 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
226 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
227 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
228 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
231 " write(iout,*)'++++ End of compile info ++++'
236 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}" )
238 #=========================================
239 # Set full unres CSA sources
240 #=========================================
241 set(UNRES_CSA_SRCS ${UNRES_CSA_SRC0} ${UNRES_CSA_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
243 #=========================================
245 #=========================================
246 add_executable(UNRES_BIN-CSA ${UNRES_CSA_SRCS} )
247 set_target_properties(UNRES_BIN-CSA PROPERTIES OUTPUT_NAME ${UNRES_BIN})
248 set_property(TARGET UNRES_BIN-CSA PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
249 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
251 #=========================================
253 #=========================================
254 # link MPI library (libmpich.a)
255 target_link_libraries( UNRES_BIN-CSA ${MPI_Fortran_LIBRARIES} )
257 #target_link_libraries( ${UNRES_BIN} xdrf )
259 #=========================================
261 #=========================================
262 install(TARGETS UNRES_BIN-CSA DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/CSA)
265 #=========================================
267 #=========================================
269 if(UNRES_CSA_FF STREQUAL "4P")
271 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
272 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
274 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
275 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
277 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
278 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
281 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
282 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
283 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
287 #=========================================
289 #=========================================
291 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
296 #-----------------------------------------------------------------------------
297 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
298 #-----------------------------------------------------------------------------
299 DD=${CMAKE_SOURCE_DIR}/PARAM
300 export BONDPAR=$DD/bond.parm
301 export THETPAR=$DD/thetaml.5parm
302 export ROTPAR=$DD/scgauss.parm
303 export TORPAR=$DD/torsion_631Gdp.parm
304 export TORDPAR=$DD/torsion_double_631Gdp.parm
305 export ELEPAR=$DD/electr_631Gdp.parm
306 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
307 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
308 #export SCCORPAR=$DD/rotcorr_AM1.parm
309 export SCCORPAR=$DD/sccor_am1_pawel.dat
310 export SCPPAR=$DD/scp.parm
311 export PATTERN=$DD/patterns.cart
313 #-----------------------------------------------------------------------------
314 echo CTEST_FULL_OUTPUT
316 ./csa_energy_check.sh $1
320 # File permissions workaround
322 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
323 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
324 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
326 endif(UNRES_CSA_FF STREQUAL "4P")
328 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
330 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
331 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
333 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
334 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
336 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
337 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
340 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
341 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
342 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
346 #=========================================
348 #=========================================
350 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
355 #-----------------------------------------------------------------------------
356 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
357 #-----------------------------------------------------------------------------
358 DD=${CMAKE_SOURCE_DIR}/PARAM
359 export BONDPAR=$DD/bond_AM1.parm
360 export THETPAR=$DD/theta_abinitio.parm
361 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
362 export THETPARPDB=$DD/thetaml.5parm
363 export ROTPARPDB=$DD/scgauss.parm
364 export TORPAR=$DD/torsion_631Gdp.parm
365 export TORDPAR=$DD/torsion_double_631Gdp.parm
366 export ELEPAR=$DD/electr_631Gdp.parm
367 export SIDEPAR=$DD/scinter_$POT.parm
368 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
369 #export SCCORPAR=$DD/rotcorr_AM1.parm
370 export SCCORPAR=$DD/sccor_am1_pawel.dat
371 export SCPPAR=$DD/scp.parm
372 export PATTERN=$DD/patterns.cart
374 #-----------------------------------------------------------------------------
375 echo CTEST_FULL_OUTPUT
377 ./csa_energy_check.sh $1
381 # File permissions workaround
383 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
384 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
385 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
387 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
393 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
394 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
395 MESSAGE (STATUS "LAM MPI library detected")
396 set (boot_lam "-boot")
407 set (mpiexec "mpirun")
410 set (mpiexec "mpiexec")
414 if(UNRES_CSA_FF STREQUAL "4P")
415 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
416 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
417 endif(UNRES_CSA_FF STREQUAL "4P")
419 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
420 add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
421 add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
422 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")