2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
99 inform.f iounit.f keys.f linmin.f math.f
100 minima.f scales.f output.f lbfgs.F
101 search.f optsave_dum.f
102 fdisy.f fdiag.f machpd.f kinetic_CASC.F
106 gen_rand_conf_mchain.F
110 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
123 energy_p_new_barrier.F
124 energy_p_new-sep_barrier.F
181 gen_rand_conf_mchain.F
186 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
187 set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
191 #================================================
192 # Set compiler flags for different sourcefiles
193 #================================================
194 if (Fortran_COMPILER_NAME STREQUAL "ifort")
195 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
196 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
197 # set(FFLAGS2 "-w -g -00 ")
198 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
199 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
200 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
201 # set(FFLAGS1 "-std=legacy -g -I. " )
202 # set(FFLAGS2 "-std=legacy -I. ")
203 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
204 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
205 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
206 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
207 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
208 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
209 set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
211 set(FFLAGS0 "-I. -mcmodel=medium" )
212 set(FFLAGS3 "-I. -mcmodel=medium" )
213 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
216 # Add MPI compiler flags
218 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
219 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
220 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
221 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
222 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
224 endif(UNRES_WITH_MPI)
226 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
227 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
228 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
229 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
231 #=========================================
232 # Settings for GAB force field
233 #=========================================
234 if(UNRES_MD_FF STREQUAL "GAB" )
235 # set preprocesor flags
236 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
238 #=========================================
239 # Settings for E0LL2Y force field
240 #=========================================
241 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
242 # set preprocesor flags
243 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
244 elseif(UNRES_MD_FF STREQUAL "4P")
245 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
246 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
247 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
248 endif(UNRES_MD_FF STREQUAL "GAB")
251 set(CPPFLAGS "${CPPFLAGS} -DDFA")
256 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG " )
258 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
262 #=========================================
263 # System specific flags
264 #=========================================
265 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
266 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
267 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
270 #=========================================
271 # Compiler specific flags
272 #=========================================
274 if (Fortran_COMPILER_NAME STREQUAL "ifort")
275 # Add ifort preprocessor flags
276 set(CPPFLAGS "${CPPFLAGS} -DPGI")
277 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
278 # Add new gfortran flags
279 set(CPPFLAGS "${CPPFLAGS} -DG77")
280 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
281 # Add old gfortran flags
282 set(CPPFLAGS "${CPPFLAGS} -DG77")
283 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
284 set(CPPFLAGS "${CPPFLAGS} -DPGI")
285 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
286 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
287 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
290 #=========================================
291 # Add MPI preprocessor flags
292 #=========================================
294 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
295 endif(UNRES_WITH_MPI)
298 #=========================================
299 # add 64-bit specific preprocessor flags
300 #=========================================
301 if (architektura STREQUAL "64")
302 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
303 endif (architektura STREQUAL "64")
307 # Apply preprocesor flags to *.F files
308 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
310 # Apply preprocesor flags to proc_proc.c
311 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
314 #========================================
315 # Setting binary name
316 #========================================
325 set(HCD-5D "_HCD-5D-SUMSLD")
327 set(HCD-5D "_HCD-5D")
333 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
336 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
337 endif(UNRES_WITH_MPI)
339 #=========================================
340 # cinfo.f workaround for cmake
341 #=========================================
342 # get the current date
345 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
347 "C CMake generated file
349 include 'COMMON.IOUNITS'
350 write(iout,*)'++++ Compile info ++++'
351 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
354 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
355 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
356 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
357 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
358 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
359 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
360 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
363 " write(iout,*)'++++ End of compile info ++++'
369 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
371 #=========================================
372 # Set full unres MD-M sources
373 #=========================================
374 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
376 #=========================================
378 #=========================================
379 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
380 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
381 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
382 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
384 #=========================================
386 #=========================================
387 # link MPI library (libmpich.a)
389 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
390 endif(UNRES_WITH_MPI)
392 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
393 target_link_libraries( UNRES_BIN-MD-M xdrf )
395 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
397 #=========================================
399 #=========================================
400 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
402 #=========================================
404 #=========================================
406 #=========================================
407 # Generate data test files
408 #=========================================
410 #=========================================
412 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
416 #-----------------------------------------------------------------------------
417 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
418 #-----------------------------------------------------------------------------
419 DD=${CMAKE_SOURCE_DIR}/PARAM
420 export BONDPAR=$DD/bond.parm
421 export THETPAR=$DD/thetaml.5parm
422 export ROTPAR=$DD/scgauss.parm
423 export TORPAR=$DD/torsion_631Gdp.parm
424 export TORDPAR=$DD/torsion_double_631Gdp.parm
425 export ELEPAR=$DD/electr_631Gdp.parm
426 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
427 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
428 export SCPPAR=$DD/scp.parm
429 export SCCORPAR=$DD/sccor_pdb_shelly.dat
430 export PATTERN=$DD/patterns.cart
431 #-----------------------------------------------------------------------------
436 # File permissions workaround
438 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
439 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
440 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
445 #=========================================
447 #=========================================
449 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
451 SEED=-1111333 MD ONE_LETTER rescale_mode=2
452 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
453 reset_moment=1000 reset_vel=1000
454 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
455 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
456 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
457 WVDWPP=0.11371 WHPB=1.00000 &
458 CUTOFF=7.00000 WCORR4=0.00000
463 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
465 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
467 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
469 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
473 if(UNRES_CSA_FF STREQUAL "4P")
475 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
476 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
478 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
479 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
482 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
485 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
486 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
487 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
491 #=========================================
493 #=========================================
495 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
500 #-----------------------------------------------------------------------------
501 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
502 #-----------------------------------------------------------------------------
503 DD=${CMAKE_SOURCE_DIR}/PARAM
504 export BONDPAR=$DD/bond.parm
505 export THETPAR=$DD/thetaml.5parm
506 export ROTPAR=$DD/scgauss.parm
507 export TORPAR=$DD/torsion_631Gdp.parm
508 export TORDPAR=$DD/torsion_double_631Gdp.parm
509 export ELEPAR=$DD/electr_631Gdp.parm
510 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
511 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
512 #export SCCORPAR=$DD/rotcorr_AM1.parm
513 export SCCORPAR=$DD/sccor_am1_pawel.dat
514 export SCPPAR=$DD/scp.parm
515 export PATTERN=$DD/patterns.cart
517 #-----------------------------------------------------------------------------
518 echo CTEST_FULL_OUTPUT
520 ./csa_energy_check.sh $1
524 # File permissions workaround
526 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
527 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
528 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
530 endif(UNRES_CSA_FF STREQUAL "4P")
532 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
534 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
535 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
537 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
538 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
540 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
541 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
544 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
545 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
546 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
550 #=========================================
552 #=========================================
554 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
559 #-----------------------------------------------------------------------------
560 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
561 #-----------------------------------------------------------------------------
562 DD=${CMAKE_SOURCE_DIR}/PARAM
563 export BONDPAR=$DD/bond_AM1_ext_dum.parm
564 export THETPAR=$DD/theta_abinitio_old_ext.parm
565 export THETPARPDB=$DD/thetaml_ext.5parm
566 export ROTPARPDB=$DD/scgauss_ext.parm
567 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
568 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
569 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
570 export ELEPAR=$DD/electr_631Gdp_ext.parm
571 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
572 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
573 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
574 export SCPPAR=$DD/scp_ext.parm
575 export PATTERN=$DD/patterns.cart
576 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
578 #-----------------------------------------------------------------------------
579 echo CTEST_FULL_OUTPUT
580 $UNRES_BIN |grep -v GenSide
581 ./csa_energy_check.sh $1
585 # File permissions workaround
587 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
588 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
589 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
591 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
595 if(UNRES_MD_FF STREQUAL "E0LL2Y")
597 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
598 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
600 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
601 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
603 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
604 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
606 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
607 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
609 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
610 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
613 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
615 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
616 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
618 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
619 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
621 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
622 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
624 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
625 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
628 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
629 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
631 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
632 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
634 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
635 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
637 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
638 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
640 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
641 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
643 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
644 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
646 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
647 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
649 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
650 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
652 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
653 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
655 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
656 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
658 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
659 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
661 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
662 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
663 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
666 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
667 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
668 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
671 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
672 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
673 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
676 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
677 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
678 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
681 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
682 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
684 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
685 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
687 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
688 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
690 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
691 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
694 #=========================================
695 # test_prota_E0LL2Y.sh
696 #=========================================
698 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
703 #-----------------------------------------------------------------------------
704 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
705 #-----------------------------------------------------------------------------
706 DD=${CMAKE_SOURCE_DIR}/PARAM
707 export BONDPAR=$DD/bond_AM1_ext_dum.parm
708 export THETPAR=$DD/theta_abinitio_old_ext.parm
709 export THETPARPDB=$DD/thetaml_ext.5parm
710 export ROTPARPDB=$DD/scgauss_ext.parm
711 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
712 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
713 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
714 export ELEPAR=$DD/electr_631Gdp_ext.parm
715 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
716 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
717 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
718 export SCPPAR=$DD/scp_ext.parm
719 export PATTERN=$DD/patterns.cart
720 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
721 #-----------------------------------------------------------------------------
722 echo CTEST_FULL_OUTPUT
724 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
727 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
728 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
729 MESSAGE (STATUS "LAM MPI library detected")
730 set (boot_lam "-boot")
740 set (mpiexec "mpirun")
743 set (mpiexec "mpiexec")
748 # File permissions workaround
750 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
751 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
752 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
755 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
760 #-----------------------------------------------------------------------------
761 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
762 #-----------------------------------------------------------------------------
763 DD=${CMAKE_SOURCE_DIR}/PARAM
764 export BONDPAR=$DD/bond_AM1_ext_dum.parm
765 export THETPAR=$DD/theta_abinitio_old_ext.parm
766 export THETPARPDB=$DD/thetaml_ext.5parm
767 export ROTPARPDB=$DD/scgauss_ext.parm
768 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
769 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
770 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
771 export ELEPAR=$DD/electr_631Gdp_ext.parm
772 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
773 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
774 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
775 export SCPPAR=$DD/scp_ext.parm
776 export PATTERN=$DD/patterns.cart
777 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
778 #-----------------------------------------------------------------------------
779 echo CTEST_FULL_OUTPUT
780 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
781 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
785 # File permissions workaround
787 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
788 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
789 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
793 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
794 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
796 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
797 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
799 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
800 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
803 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
804 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
805 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
811 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
814 if(UNRES_CSA_FF STREQUAL "NEWCORR")
816 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
817 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
819 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
820 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
822 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
823 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
826 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
827 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
828 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
832 #=========================================
834 #=========================================
836 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
841 #-----------------------------------------------------------------------------
842 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
843 #-----------------------------------------------------------------------------
844 DD=${CMAKE_SOURCE_DIR}/PARAM
845 export BONDPAR=$DD/bond_AM1_ext_dum.parm
846 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
847 export THETPARPDB=$DD/thetaml_ext.5parm
848 export ROTPARPDB=$DD/scgauss_ext.parm
849 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
850 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
851 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
852 export ELEPAR=$DD/electr_631Gdp_ext.parm
853 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
854 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
855 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
856 export SCPPAR=$DD/scp_ext.parm
857 export PATTERN=$DD/patterns.cart
858 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
860 #-----------------------------------------------------------------------------
861 echo CTEST_FULL_OUTPUT
862 $UNRES_BIN |grep -v GenSide
863 ./csa_energy_check.sh $1
867 # File permissions workaround
869 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
870 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
871 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
877 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
881 if(UNRES_MD_FF STREQUAL "NEWCORR")
883 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
884 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
886 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
887 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
889 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
890 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
892 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
893 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
895 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
896 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
898 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
899 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
901 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
902 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
904 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
905 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
907 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
908 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
910 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
911 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
914 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
915 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
917 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
918 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
920 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
921 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
923 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
924 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
926 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
927 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
929 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
930 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
932 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
933 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
935 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
936 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
938 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
939 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
941 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
942 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
944 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
945 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
947 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
948 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
949 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
952 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
953 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
954 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
957 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
958 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
959 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
962 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
963 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
964 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
967 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
968 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
970 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
971 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
973 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
974 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
976 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
977 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
979 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
980 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
982 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
983 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
987 #=========================================
988 # test_prota_E0LL2Y.sh
989 #=========================================
991 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
996 #-----------------------------------------------------------------------------
997 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
998 #-----------------------------------------------------------------------------
999 DD=${CMAKE_SOURCE_DIR}/PARAM
1000 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1001 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1002 export THETPARPDB=$DD/thetaml_ext.5parm
1003 export ROTPARPDB=$DD/scgauss_ext.parm
1004 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1005 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1006 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1007 export ELEPAR=$DD/electr_631Gdp_ext.parm
1008 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1009 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1010 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1011 export SCPPAR=$DD/scp_ext.parm
1012 export PATTERN=$DD/patterns.cart
1013 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1014 #-----------------------------------------------------------------------------
1015 echo CTEST_FULL_OUTPUT
1017 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1020 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1021 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
1022 MESSAGE (STATUS "LAM MPI library detected")
1023 set (boot_lam "-boot")
1030 set (mpiexec "srun")
1031 elseif(UNRES_MPIRUN)
1033 set (mpiexec "mpirun")
1036 set (mpiexec "mpiexec")
1041 # File permissions workaround
1043 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1044 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1045 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1048 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1053 #-----------------------------------------------------------------------------
1054 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1055 #-----------------------------------------------------------------------------
1056 DD=${CMAKE_SOURCE_DIR}/PARAM
1057 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1058 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1059 export THETPARPDB=$DD/thetaml_ext.5parm
1060 export ROTPARPDB=$DD/scgauss_ext.parm
1061 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1062 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1063 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1064 export ELEPAR=$DD/electr_631Gdp_ext.parm
1065 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1066 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1067 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1068 export SCPPAR=$DD/scp_ext.parm
1069 export PATTERN=$DD/patterns.cart
1070 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1071 #-----------------------------------------------------------------------------
1072 echo CTEST_FULL_OUTPUT
1073 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1074 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1078 # File permissions workaround
1080 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1081 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1082 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1087 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1088 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1090 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1091 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1093 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1094 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1096 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1097 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1099 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1100 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1102 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1103 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1104 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1107 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1108 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1111 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1117 if(NOT UNRES_WITH_MPI)
1119 if(UNRES_MD_FF STREQUAL "GAB")
1120 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1121 endif(UNRES_MD_FF STREQUAL "GAB")
1123 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1124 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1125 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1126 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1127 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1128 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1129 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1130 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1132 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1133 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1134 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1135 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1136 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1137 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1138 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1139 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1140 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1142 else(NOT UNRES_WITH_MPI)
1144 if(UNRES_CSA_FF STREQUAL "4P")
1145 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1146 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1147 endif(UNRES_CSA_FF STREQUAL "4P")
1149 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1150 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1151 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1152 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1154 if(UNRES_MD_FF STREQUAL "GAB")
1155 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1156 endif(UNRES_MD_FF STREQUAL "GAB")
1158 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1159 # no NH in src_MD-M code
1160 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 )
1161 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 )
1162 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1163 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1164 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1165 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 )
1166 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 )
1167 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 )
1168 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 )
1169 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1170 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1171 # no NH in src_MD-M code
1172 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1173 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1174 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1175 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1177 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1178 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1179 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1180 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1181 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1182 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1183 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1184 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1186 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1187 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1188 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1189 add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1190 add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1192 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1194 if(UNRES_MD_FF STREQUAL "NEWCORR")
1195 # no NH in src_MD-M code
1196 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 )
1197 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 )
1198 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1199 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1200 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1201 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 )
1202 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 )
1203 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 )
1204 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 )
1205 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1206 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1207 # no NH in src_MD-M code
1208 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1209 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1210 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1211 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1213 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1214 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1215 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1216 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1217 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1218 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1219 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1220 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1223 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1224 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1225 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1226 add_test(NAME UNRES_CHECKGRAD1_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1227 add_test(NAME UNRES_CHECKGRAD2_dfa COMMAND ${mpiexec} ${boot_lam} ${np} 2 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh checkgrad_dfa 1 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa)
1228 add_test(NAME UNRES_remd_dfa COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/dfa/test_mpi_E0LL2Y.sh remd_dfa 1 8 WORKING_DIRECTORY ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1231 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1233 endif(NOT UNRES_WITH_MPI)