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
107 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
120 energy_p_new_barrier.F
121 energy_p_new-sep_barrier.F
180 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
181 set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
185 #================================================
186 # Set compiler flags for different sourcefiles
187 #================================================
188 if (Fortran_COMPILER_NAME STREQUAL "ifort")
189 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
190 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
191 # set(FFLAGS2 "-w -g -00 ")
192 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
193 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
194 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
195 # set(FFLAGS1 "-std=legacy -g -I. " )
196 # set(FFLAGS2 "-std=legacy -I. ")
197 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
198 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
199 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
200 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
201 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
202 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
203 set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
205 set(FFLAGS0 "-I. -mcmodel=medium" )
206 set(FFLAGS3 "-I. -mcmodel=medium" )
207 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
210 # Add MPI compiler flags
212 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
213 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
214 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
215 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
216 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
218 endif(UNRES_WITH_MPI)
220 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
221 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
222 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
223 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
225 #=========================================
226 # Settings for GAB force field
227 #=========================================
228 if(UNRES_MD_FF STREQUAL "GAB" )
229 # set preprocesor flags
230 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
232 #=========================================
233 # Settings for E0LL2Y force field
234 #=========================================
235 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
236 # set preprocesor flags
237 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
238 elseif(UNRES_MD_FF STREQUAL "4P")
239 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
240 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
241 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
242 endif(UNRES_MD_FF STREQUAL "GAB")
245 set(CPPFLAGS "${CPPFLAGS} -DDFA")
249 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
252 #=========================================
253 # System specific flags
254 #=========================================
255 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
256 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
257 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
260 #=========================================
261 # Compiler specific flags
262 #=========================================
264 if (Fortran_COMPILER_NAME STREQUAL "ifort")
265 # Add ifort preprocessor flags
266 set(CPPFLAGS "${CPPFLAGS} -DPGI")
267 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
268 # Add new gfortran flags
269 set(CPPFLAGS "${CPPFLAGS} -DG77")
270 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
271 # Add old gfortran flags
272 set(CPPFLAGS "${CPPFLAGS} -DG77")
273 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
274 set(CPPFLAGS "${CPPFLAGS} -DPGI")
275 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
276 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
277 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
280 #=========================================
281 # Add MPI preprocessor flags
282 #=========================================
284 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
285 endif(UNRES_WITH_MPI)
288 #=========================================
289 # add 64-bit specific preprocessor flags
290 #=========================================
291 if (architektura STREQUAL "64")
292 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
293 endif (architektura STREQUAL "64")
297 # Apply preprocesor flags to *.F files
298 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
300 # Apply preprocesor flags to proc_proc.c
301 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
304 #========================================
305 # Setting binary name
306 #========================================
314 set(HCD-5D "_HCD-5D")
319 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
322 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
323 endif(UNRES_WITH_MPI)
325 #=========================================
326 # cinfo.f workaround for cmake
327 #=========================================
328 # get the current date
331 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
333 "C CMake generated file
335 include 'COMMON.IOUNITS'
336 write(iout,*)'++++ Compile info ++++'
337 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
340 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
341 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
342 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
343 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
344 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
345 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
346 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
349 " write(iout,*)'++++ End of compile info ++++'
355 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
357 #=========================================
358 # Set full unres MD-M sources
359 #=========================================
360 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
362 #=========================================
364 #=========================================
365 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
366 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
367 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
368 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
370 #=========================================
372 #=========================================
373 # link MPI library (libmpich.a)
375 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
376 endif(UNRES_WITH_MPI)
378 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
379 target_link_libraries( UNRES_BIN-MD-M xdrf )
381 #=========================================
383 #=========================================
384 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
386 #=========================================
388 #=========================================
390 #=========================================
391 # Generate data test files
392 #=========================================
394 #=========================================
396 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
400 #-----------------------------------------------------------------------------
401 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
402 #-----------------------------------------------------------------------------
403 DD=${CMAKE_SOURCE_DIR}/PARAM
404 export BONDPAR=$DD/bond.parm
405 export THETPAR=$DD/thetaml.5parm
406 export ROTPAR=$DD/scgauss.parm
407 export TORPAR=$DD/torsion_631Gdp.parm
408 export TORDPAR=$DD/torsion_double_631Gdp.parm
409 export ELEPAR=$DD/electr_631Gdp.parm
410 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
411 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
412 export SCPPAR=$DD/scp.parm
413 export SCCORPAR=$DD/sccor_pdb_shelly.dat
414 export PATTERN=$DD/patterns.cart
415 #-----------------------------------------------------------------------------
420 # File permissions workaround
422 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
423 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
424 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
429 #=========================================
431 #=========================================
433 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
435 SEED=-1111333 MD ONE_LETTER rescale_mode=2
436 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
437 reset_moment=1000 reset_vel=1000
438 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
439 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
440 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
441 WVDWPP=0.11371 WHPB=1.00000 &
442 CUTOFF=7.00000 WCORR4=0.00000
447 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
449 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
451 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
453 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
457 if(UNRES_CSA_FF STREQUAL "4P")
459 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
460 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
462 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
463 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
465 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
466 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
470 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
471 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
475 #=========================================
477 #=========================================
479 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
484 #-----------------------------------------------------------------------------
485 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
486 #-----------------------------------------------------------------------------
487 DD=${CMAKE_SOURCE_DIR}/PARAM
488 export BONDPAR=$DD/bond.parm
489 export THETPAR=$DD/thetaml.5parm
490 export ROTPAR=$DD/scgauss.parm
491 export TORPAR=$DD/torsion_631Gdp.parm
492 export TORDPAR=$DD/torsion_double_631Gdp.parm
493 export ELEPAR=$DD/electr_631Gdp.parm
494 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
495 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
496 #export SCCORPAR=$DD/rotcorr_AM1.parm
497 export SCCORPAR=$DD/sccor_am1_pawel.dat
498 export SCPPAR=$DD/scp.parm
499 export PATTERN=$DD/patterns.cart
501 #-----------------------------------------------------------------------------
502 echo CTEST_FULL_OUTPUT
504 ./csa_energy_check.sh $1
508 # File permissions workaround
510 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
511 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
512 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
514 endif(UNRES_CSA_FF STREQUAL "4P")
516 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
518 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
519 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
521 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
522 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
524 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
525 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
528 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
529 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
530 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
534 #=========================================
536 #=========================================
538 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
543 #-----------------------------------------------------------------------------
544 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
545 #-----------------------------------------------------------------------------
546 DD=${CMAKE_SOURCE_DIR}/PARAM
547 export BONDPAR=$DD/bond_AM1_ext_dum.parm
548 export THETPAR=$DD/theta_abinitio_old_ext.parm
549 export THETPARPDB=$DD/thetaml_ext.5parm
550 export ROTPARPDB=$DD/scgauss_ext.parm
551 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
552 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
553 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
554 export ELEPAR=$DD/electr_631Gdp_ext.parm
555 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
556 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
557 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
558 export SCPPAR=$DD/scp_ext.parm
559 export PATTERN=$DD/patterns.cart
560 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
562 #-----------------------------------------------------------------------------
563 echo CTEST_FULL_OUTPUT
564 $UNRES_BIN |grep -v GenSide
565 ./csa_energy_check.sh $1
569 # File permissions workaround
571 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
572 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
573 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
575 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
579 if(UNRES_MD_FF STREQUAL "E0LL2Y")
581 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
582 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
584 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
585 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
587 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
588 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
590 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
591 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
594 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
597 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
600 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
603 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
606 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
608 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
609 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
613 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
615 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
616 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
618 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
619 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
621 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
622 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
624 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
625 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
627 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
628 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
631 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
633 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
634 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
636 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
637 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
639 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
640 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
642 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
643 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
645 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
646 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
647 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
650 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
651 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
652 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
655 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
656 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
657 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
660 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
661 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
662 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
665 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
666 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
668 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
669 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
671 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
672 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
674 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
675 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
678 #=========================================
679 # test_prota_E0LL2Y.sh
680 #=========================================
682 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
687 #-----------------------------------------------------------------------------
688 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
689 #-----------------------------------------------------------------------------
690 DD=${CMAKE_SOURCE_DIR}/PARAM
691 export BONDPAR=$DD/bond_AM1_ext_dum.parm
692 export THETPAR=$DD/theta_abinitio_old_ext.parm
693 export THETPARPDB=$DD/thetaml_ext.5parm
694 export ROTPARPDB=$DD/scgauss_ext.parm
695 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
696 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
697 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
698 export ELEPAR=$DD/electr_631Gdp_ext.parm
699 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
700 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
701 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
702 export SCPPAR=$DD/scp_ext.parm
703 export PATTERN=$DD/patterns.cart
704 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
705 #-----------------------------------------------------------------------------
706 echo CTEST_FULL_OUTPUT
708 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
711 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
712 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
713 MESSAGE (STATUS "LAM MPI library detected")
714 set (boot_lam "-boot")
724 set (mpiexec "mpirun")
727 set (mpiexec "mpiexec")
732 # File permissions workaround
734 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
735 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
736 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
739 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
744 #-----------------------------------------------------------------------------
745 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
746 #-----------------------------------------------------------------------------
747 DD=${CMAKE_SOURCE_DIR}/PARAM
748 export BONDPAR=$DD/bond_AM1_ext_dum.parm
749 export THETPAR=$DD/theta_abinitio_old_ext.parm
750 export THETPARPDB=$DD/thetaml_ext.5parm
751 export ROTPARPDB=$DD/scgauss_ext.parm
752 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
753 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
754 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
755 export ELEPAR=$DD/electr_631Gdp_ext.parm
756 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
757 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
758 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
759 export SCPPAR=$DD/scp_ext.parm
760 export PATTERN=$DD/patterns.cart
761 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
762 #-----------------------------------------------------------------------------
763 echo CTEST_FULL_OUTPUT
764 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
765 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
769 # File permissions workaround
771 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
772 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
773 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
777 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
778 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
780 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
781 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
783 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
784 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
787 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
788 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
789 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
795 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
798 if(UNRES_CSA_FF STREQUAL "NEWCORR")
800 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
801 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
803 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
804 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
806 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
807 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
810 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
811 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
812 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
816 #=========================================
818 #=========================================
820 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
825 #-----------------------------------------------------------------------------
826 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
827 #-----------------------------------------------------------------------------
828 DD=${CMAKE_SOURCE_DIR}/PARAM
829 export BONDPAR=$DD/bond_AM1_ext_dum.parm
830 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
831 export THETPARPDB=$DD/thetaml_ext.5parm
832 export ROTPARPDB=$DD/scgauss_ext.parm
833 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
834 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
835 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
836 export ELEPAR=$DD/electr_631Gdp_ext.parm
837 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
838 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
839 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
840 export SCPPAR=$DD/scp_ext.parm
841 export PATTERN=$DD/patterns.cart
842 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
844 #-----------------------------------------------------------------------------
845 echo CTEST_FULL_OUTPUT
846 $UNRES_BIN |grep -v GenSide
847 ./csa_energy_check.sh $1
851 # File permissions workaround
853 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
854 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
855 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
861 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
865 if(UNRES_MD_FF STREQUAL "NEWCORR")
867 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
868 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
870 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
871 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
873 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
874 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
876 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
877 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
879 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
880 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
882 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
883 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
885 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
886 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
888 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
889 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
891 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
892 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
894 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
895 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
898 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
899 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
901 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
902 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
904 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
905 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
907 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
908 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
910 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
911 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
913 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
914 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
916 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
917 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
919 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
920 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
922 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
923 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
925 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
926 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
928 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
929 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
932 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
933 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
936 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
937 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
938 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
941 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
942 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
943 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
946 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
947 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
948 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
951 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
952 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
954 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
955 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
957 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
958 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
960 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
961 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
963 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
964 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
966 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
967 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
971 #=========================================
972 # test_prota_E0LL2Y.sh
973 #=========================================
975 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
980 #-----------------------------------------------------------------------------
981 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
982 #-----------------------------------------------------------------------------
983 DD=${CMAKE_SOURCE_DIR}/PARAM
984 export BONDPAR=$DD/bond_AM1_ext_dum.parm
985 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
986 export THETPARPDB=$DD/thetaml_ext.5parm
987 export ROTPARPDB=$DD/scgauss_ext.parm
988 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
989 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
990 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
991 export ELEPAR=$DD/electr_631Gdp_ext.parm
992 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
993 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
994 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
995 export SCPPAR=$DD/scp_ext.parm
996 export PATTERN=$DD/patterns.cart
997 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
998 #-----------------------------------------------------------------------------
999 echo CTEST_FULL_OUTPUT
1001 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1004 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1005 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
1006 MESSAGE (STATUS "LAM MPI library detected")
1007 set (boot_lam "-boot")
1014 set (mpiexec "srun")
1015 elseif(UNRES_MPIRUN)
1017 set (mpiexec "mpirun")
1020 set (mpiexec "mpiexec")
1025 # File permissions workaround
1027 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1028 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1029 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1032 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1037 #-----------------------------------------------------------------------------
1038 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1039 #-----------------------------------------------------------------------------
1040 DD=${CMAKE_SOURCE_DIR}/PARAM
1041 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1042 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1043 export THETPARPDB=$DD/thetaml_ext.5parm
1044 export ROTPARPDB=$DD/scgauss_ext.parm
1045 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1046 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1047 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1048 export ELEPAR=$DD/electr_631Gdp_ext.parm
1049 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1050 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1051 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1052 export SCPPAR=$DD/scp_ext.parm
1053 export PATTERN=$DD/patterns.cart
1054 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1055 #-----------------------------------------------------------------------------
1056 echo CTEST_FULL_OUTPUT
1057 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1058 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1062 # File permissions workaround
1064 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1065 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1066 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1071 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1072 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1074 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1075 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1077 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1078 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1080 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1081 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1083 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1084 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1086 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1087 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1088 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1091 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1092 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1095 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1101 if(NOT UNRES_WITH_MPI)
1103 if(UNRES_MD_FF STREQUAL "GAB")
1104 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1105 endif(UNRES_MD_FF STREQUAL "GAB")
1107 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1108 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1109 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1110 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1111 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1112 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1113 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1114 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1116 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1117 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1118 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1119 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1120 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1121 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1122 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1123 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1124 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1126 else(NOT UNRES_WITH_MPI)
1128 if(UNRES_CSA_FF STREQUAL "4P")
1129 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1130 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1131 endif(UNRES_CSA_FF STREQUAL "4P")
1133 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1134 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1135 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1136 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1138 if(UNRES_MD_FF STREQUAL "GAB")
1139 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1140 endif(UNRES_MD_FF STREQUAL "GAB")
1142 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1143 # no NH in src_MD-M code
1144 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 )
1145 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 )
1146 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1147 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1148 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1149 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 )
1150 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 )
1151 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 )
1152 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 )
1153 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1154 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1155 # no NH in src_MD-M code
1156 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1157 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1158 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1159 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1161 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1162 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1163 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1164 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1165 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1166 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1167 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1168 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1170 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1171 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1172 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1173 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)
1174 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 )
1176 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1178 if(UNRES_MD_FF STREQUAL "NEWCORR")
1179 # no NH in src_MD-M code
1180 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 )
1181 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 )
1182 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1183 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1184 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1185 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 )
1186 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 )
1187 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 )
1188 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 )
1189 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1190 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1191 # no NH in src_MD-M code
1192 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1193 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1194 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1195 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1197 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1198 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1199 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1200 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1201 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1202 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1203 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1204 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1207 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1208 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1209 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1210 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)
1211 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 )
1214 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1216 endif(NOT UNRES_WITH_MPI)