2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
103 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
117 energy_p_new_barrier.F
118 energy_p_new-sep_barrier.F
169 #================================================
170 # Set compiler flags for different sourcefiles
171 #================================================
172 if (Fortran_COMPILER_NAME STREQUAL "ifort")
173 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
174 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
175 # set(FFLAGS2 "-w -g -00 ")
176 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
177 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
178 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
179 # set(FFLAGS1 "-std=legacy -g -I. " )
180 # set(FFLAGS2 "-std=legacy -I. ")
181 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
182 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
183 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
184 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
186 set(FFLAGS0 "-I. -mcmodel=medium" )
187 set(FFLAGS3 "-I. -mcmodel=medium" )
188 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
191 # Add MPI compiler flags
193 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
194 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
195 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
196 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
197 endif(UNRES_WITH_MPI)
199 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
200 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
201 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
202 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
204 #=========================================
205 # Settings for GAB force field
206 #=========================================
207 if(UNRES_MD_FF STREQUAL "GAB" )
208 # set preprocesor flags
209 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
211 #=========================================
212 # Settings for E0LL2Y force field
213 #=========================================
214 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
215 # set preprocesor flags
216 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
217 elseif(UNRES_MD_FF STREQUAL "4P")
218 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
219 endif(UNRES_MD_FF STREQUAL "GAB")
222 #=========================================
223 # System specific flags
224 #=========================================
225 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
226 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
227 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
230 #=========================================
231 # Compiler specific flags
232 #=========================================
234 if (Fortran_COMPILER_NAME STREQUAL "ifort")
235 # Add ifort preprocessor flags
236 set(CPPFLAGS "${CPPFLAGS} -DPGI")
237 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
238 # Add new gfortran flags
239 set(CPPFLAGS "${CPPFLAGS} -DG77")
240 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
241 # Add old gfortran flags
242 set(CPPFLAGS "${CPPFLAGS} -DG77")
243 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
244 set(CPPFLAGS "${CPPFLAGS} -DPGI")
245 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
246 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
247 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
250 #=========================================
251 # Add MPI preprocessor flags
252 #=========================================
254 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
255 endif(UNRES_WITH_MPI)
258 #=========================================
259 # add 64-bit specific preprocessor flags
260 #=========================================
261 if (architektura STREQUAL "64")
262 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
263 endif (architektura STREQUAL "64")
267 # Apply preprocesor flags to *.F files
268 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
270 # Apply preprocesor flags to proc_proc.c
271 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
274 #========================================
275 # Setting binary name
276 #========================================
279 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
282 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
283 endif(UNRES_WITH_MPI)
285 #=========================================
286 # cinfo.f workaround for cmake
287 #=========================================
288 # get the current date
291 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
293 "C CMake generated file
295 include 'COMMON.IOUNITS'
296 write(iout,*)'++++ Compile info ++++'
297 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
300 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
301 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
302 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
303 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
304 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
305 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
306 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
309 " write(iout,*)'++++ End of compile info ++++'
315 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
317 #=========================================
318 # Set full unres MD-M sources
319 #=========================================
320 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
322 #=========================================
324 #=========================================
325 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
326 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
327 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
328 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
330 #=========================================
332 #=========================================
333 # link MPI library (libmpich.a)
335 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
336 endif(UNRES_WITH_MPI)
338 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
339 target_link_libraries( UNRES_BIN-MD-M xdrf )
341 #=========================================
343 #=========================================
344 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
346 #=========================================
348 #=========================================
350 #=========================================
351 # Generate data test files
352 #=========================================
354 #=========================================
356 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
360 #-----------------------------------------------------------------------------
361 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
362 #-----------------------------------------------------------------------------
363 DD=${CMAKE_SOURCE_DIR}/PARAM
364 export BONDPAR=$DD/bond.parm
365 export THETPAR=$DD/thetaml.5parm
366 export ROTPAR=$DD/scgauss.parm
367 export TORPAR=$DD/torsion_631Gdp.parm
368 export TORDPAR=$DD/torsion_double_631Gdp.parm
369 export ELEPAR=$DD/electr_631Gdp.parm
370 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
371 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
372 export SCPPAR=$DD/scp.parm
373 export SCCORPAR=$DD/sccor_pdb_shelly.dat
374 export PATTERN=$DD/patterns.cart
375 #-----------------------------------------------------------------------------
380 # File permissions workaround
382 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
383 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
384 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
389 #=========================================
391 #=========================================
393 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
395 SEED=-1111333 MD ONE_LETTER rescale_mode=2
396 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
397 reset_moment=1000 reset_vel=1000
398 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
399 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
400 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
401 WVDWPP=0.11371 WHPB=1.00000 &
402 CUTOFF=7.00000 WCORR4=0.00000
407 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
409 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
411 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
413 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
417 if(UNRES_CSA_FF STREQUAL "4P")
419 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
420 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
422 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
423 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
425 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
426 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
429 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
430 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
431 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
435 #=========================================
437 #=========================================
439 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
444 #-----------------------------------------------------------------------------
445 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
446 #-----------------------------------------------------------------------------
447 DD=${CMAKE_SOURCE_DIR}/PARAM
448 export BONDPAR=$DD/bond.parm
449 export THETPAR=$DD/thetaml.5parm
450 export ROTPAR=$DD/scgauss.parm
451 export TORPAR=$DD/torsion_631Gdp.parm
452 export TORDPAR=$DD/torsion_double_631Gdp.parm
453 export ELEPAR=$DD/electr_631Gdp.parm
454 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
455 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
456 #export SCCORPAR=$DD/rotcorr_AM1.parm
457 export SCCORPAR=$DD/sccor_am1_pawel.dat
458 export SCPPAR=$DD/scp.parm
459 export PATTERN=$DD/patterns.cart
461 #-----------------------------------------------------------------------------
462 echo CTEST_FULL_OUTPUT
464 ./csa_energy_check.sh $1
468 # File permissions workaround
470 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
471 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
472 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
474 endif(UNRES_CSA_FF STREQUAL "4P")
476 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
479 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
482 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
484 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
485 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
488 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
489 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
490 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
494 #=========================================
496 #=========================================
498 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
503 #-----------------------------------------------------------------------------
504 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
505 #-----------------------------------------------------------------------------
506 DD=${CMAKE_SOURCE_DIR}/PARAM
507 export BONDPAR=$DD/bond_AM1.parm
508 export THETPAR=$DD/theta_abinitio.parm
509 export ROTPAR=$DD/rotamers_AM1_aura.10022007.parm
510 export THETPARPDB=$DD/thetaml.5parm
511 export ROTPARPDB=$DD/scgauss.parm
512 export TORPAR=$DD/torsion_631Gdp.parm
513 export TORDPAR=$DD/torsion_double_631Gdp.parm
514 export ELEPAR=$DD/electr_631Gdp.parm
515 export SIDEPAR=$DD/scinter_$POT.parm
516 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
517 #export SCCORPAR=$DD/rotcorr_AM1.parm
518 export SCCORPAR=$DD/sccor_am1_pawel.dat
519 export SCPPAR=$DD/scp.parm
520 export PATTERN=$DD/patterns.cart
522 #-----------------------------------------------------------------------------
523 echo CTEST_FULL_OUTPUT
525 ./csa_energy_check.sh $1
529 # File permissions workaround
531 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
532 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
533 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
535 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
539 if(UNRES_MD_FF STREQUAL "E0LL2Y")
541 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
542 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
544 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
545 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
547 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
548 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
550 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
551 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
553 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
554 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
556 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
557 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
559 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
560 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
562 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
563 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
565 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
566 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
568 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
569 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
572 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
573 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
575 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
576 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
578 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
579 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
581 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
582 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
584 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
585 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
587 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
588 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
590 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
591 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
594 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
597 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
600 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
603 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
606 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
607 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
610 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
611 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
612 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
615 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
616 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
617 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
620 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
621 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
623 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
624 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
626 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
627 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
629 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
630 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
633 #=========================================
634 # test_prota_E0LL2Y.sh
635 #=========================================
637 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
642 #-----------------------------------------------------------------------------
643 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
644 #-----------------------------------------------------------------------------
645 DD=${CMAKE_SOURCE_DIR}/PARAM
646 export BONDPAR=$DD/bond_AM1_ext_dum.parm
647 export THETPAR=$DD/theta_abinitio_old_ext.parm
648 export THETPARPDB=$DD/thetaml_ext.5parm
649 export ROTPARPDB=$DD/scgauss_ext.parm
650 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
651 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
652 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
653 export ELEPAR=$DD/electr_631Gdp_ext.parm
654 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
655 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
656 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
657 export SCPPAR=$DD/scp_ext.parm
658 export PATTERN=$DD/patterns.cart
659 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
660 #-----------------------------------------------------------------------------
661 echo CTEST_FULL_OUTPUT
663 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
666 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
667 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
668 MESSAGE (STATUS "LAM MPI library detected")
669 set (boot_lam "-boot")
679 set (mpiexec "mpirun")
682 set (mpiexec "mpiexec")
687 # File permissions workaround
689 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
690 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
691 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
694 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
699 #-----------------------------------------------------------------------------
700 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
701 #-----------------------------------------------------------------------------
702 DD=${CMAKE_SOURCE_DIR}/PARAM
703 export BONDPAR=$DD/bond_AM1_ext_dum.parm
704 export THETPAR=$DD/theta_abinitio_old_ext.parm
705 export THETPARPDB=$DD/thetaml_ext.5parm
706 export ROTPARPDB=$DD/scgauss_ext.parm
707 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
708 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
709 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
710 export ELEPAR=$DD/electr_631Gdp_ext.parm
711 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
712 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
713 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
714 export SCPPAR=$DD/scp_ext.parm
715 export PATTERN=$DD/patterns.cart
716 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
717 #-----------------------------------------------------------------------------
718 echo CTEST_FULL_OUTPUT
719 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
720 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
724 # File permissions workaround
726 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
727 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
728 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
732 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
738 if(NOT UNRES_WITH_MPI)
740 if(UNRES_MD_FF STREQUAL "GAB")
741 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
742 endif(UNRES_MD_FF STREQUAL "GAB")
744 if(UNRES_MD_FF STREQUAL "E0LL2Y")
745 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
746 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
747 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
748 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
749 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
750 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
751 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
753 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
754 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
755 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
756 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
757 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
758 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
759 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
760 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
761 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
763 else(NOT UNRES_WITH_MPI)
765 if(UNRES_CSA_FF STREQUAL "4P")
766 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
767 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
768 endif(UNRES_CSA_FF STREQUAL "4P")
770 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
771 add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
772 add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
773 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
775 if(UNRES_MD_FF STREQUAL "GAB")
776 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
777 endif(UNRES_MD_FF STREQUAL "GAB")
779 if(UNRES_MD_FF STREQUAL "E0LL2Y")
780 # no NH in src_MD-M code
781 add_test(NAME UNRES_M_ENE_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 2 )
782 add_test(NAME UNRES_M_ENE1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
783 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
784 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
785 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
786 add_test(NAME UNRES_M_CHECKGRAD1_homology COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh Ts866_checkgrad_full 1 )
787 add_test(NAME UNRES_M_MIN_prota COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 2 )
788 add_test(NAME UNRES_M_MIN_INT COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
789 add_test(NAME UNRES_M_REGULAR COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
790 add_test(NAME UNRES_M_MD_microcanonical COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 2 )
791 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
792 # no NH in src_MD-M code
793 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
794 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
795 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
796 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
798 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
799 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
800 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
801 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
802 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
803 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
804 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
805 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
806 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
808 endif(NOT UNRES_WITH_MPI)