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 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
119 energy_p_new_barrier.F
120 energy_p_new-sep_barrier.F
178 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
179 set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
183 #================================================
184 # Set compiler flags for different sourcefiles
185 #================================================
186 if (Fortran_COMPILER_NAME STREQUAL "ifort")
187 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
188 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
189 # set(FFLAGS2 "-w -g -00 ")
190 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
191 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
192 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
193 # set(FFLAGS1 "-std=legacy -g -I. " )
194 # set(FFLAGS2 "-std=legacy -I. ")
195 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
196 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
197 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
198 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
199 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
200 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
201 set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
203 set(FFLAGS0 "-I. -mcmodel=medium" )
204 set(FFLAGS3 "-I. -mcmodel=medium" )
205 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
208 # Add MPI compiler flags
210 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
211 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
212 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
213 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
214 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
216 endif(UNRES_WITH_MPI)
218 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
219 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
220 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
221 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
223 #=========================================
224 # Settings for GAB force field
225 #=========================================
226 if(UNRES_MD_FF STREQUAL "GAB" )
227 # set preprocesor flags
228 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
230 #=========================================
231 # Settings for E0LL2Y force field
232 #=========================================
233 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
234 # set preprocesor flags
235 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
236 elseif(UNRES_MD_FF STREQUAL "4P")
237 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
238 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
239 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD -DFIVEDIAG -DLBFGS" )
240 endif(UNRES_MD_FF STREQUAL "GAB")
243 set(CPPFLAGS "${CPPFLAGS} -DDFA")
247 #=========================================
248 # System specific flags
249 #=========================================
250 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
251 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
252 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
255 #=========================================
256 # Compiler specific flags
257 #=========================================
259 if (Fortran_COMPILER_NAME STREQUAL "ifort")
260 # Add ifort preprocessor flags
261 set(CPPFLAGS "${CPPFLAGS} -DPGI")
262 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
263 # Add new gfortran flags
264 set(CPPFLAGS "${CPPFLAGS} -DG77")
265 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
266 # Add old gfortran flags
267 set(CPPFLAGS "${CPPFLAGS} -DG77")
268 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
269 set(CPPFLAGS "${CPPFLAGS} -DPGI")
270 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
271 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
272 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
275 #=========================================
276 # Add MPI preprocessor flags
277 #=========================================
279 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
280 endif(UNRES_WITH_MPI)
283 #=========================================
284 # add 64-bit specific preprocessor flags
285 #=========================================
286 if (architektura STREQUAL "64")
287 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
288 endif (architektura STREQUAL "64")
292 # Apply preprocesor flags to *.F files
293 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
295 # Apply preprocesor flags to proc_proc.c
296 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
299 #========================================
300 # Setting binary name
301 #========================================
305 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D_DFA.exe")
307 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_HCD-5D.exe")
311 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}_HCD-5D.exe")
312 endif(UNRES_WITH_MPI)
314 #=========================================
315 # cinfo.f workaround for cmake
316 #=========================================
317 # get the current date
320 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
322 "C CMake generated file
324 include 'COMMON.IOUNITS'
325 write(iout,*)'++++ Compile info ++++'
326 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
329 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
330 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
331 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
332 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
333 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
334 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
335 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
338 " write(iout,*)'++++ End of compile info ++++'
344 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
346 #=========================================
347 # Set full unres MD-M sources
348 #=========================================
349 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
351 #=========================================
353 #=========================================
354 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
355 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
356 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
357 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
359 #=========================================
361 #=========================================
362 # link MPI library (libmpich.a)
364 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
365 endif(UNRES_WITH_MPI)
367 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
368 target_link_libraries( UNRES_BIN-MD-M xdrf )
370 #=========================================
372 #=========================================
373 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
375 #=========================================
377 #=========================================
379 #=========================================
380 # Generate data test files
381 #=========================================
383 #=========================================
385 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
389 #-----------------------------------------------------------------------------
390 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
391 #-----------------------------------------------------------------------------
392 DD=${CMAKE_SOURCE_DIR}/PARAM
393 export BONDPAR=$DD/bond.parm
394 export THETPAR=$DD/thetaml.5parm
395 export ROTPAR=$DD/scgauss.parm
396 export TORPAR=$DD/torsion_631Gdp.parm
397 export TORDPAR=$DD/torsion_double_631Gdp.parm
398 export ELEPAR=$DD/electr_631Gdp.parm
399 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
400 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
401 export SCPPAR=$DD/scp.parm
402 export SCCORPAR=$DD/sccor_pdb_shelly.dat
403 export PATTERN=$DD/patterns.cart
404 #-----------------------------------------------------------------------------
409 # File permissions workaround
411 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
412 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
413 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
418 #=========================================
420 #=========================================
422 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
424 SEED=-1111333 MD ONE_LETTER rescale_mode=2
425 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
426 reset_moment=1000 reset_vel=1000
427 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
428 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
429 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
430 WVDWPP=0.11371 WHPB=1.00000 &
431 CUTOFF=7.00000 WCORR4=0.00000
436 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
438 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
440 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
442 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
446 if(UNRES_CSA_FF STREQUAL "4P")
448 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
449 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
451 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
452 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
454 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
455 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
458 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
459 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
460 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
464 #=========================================
466 #=========================================
468 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
473 #-----------------------------------------------------------------------------
474 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
475 #-----------------------------------------------------------------------------
476 DD=${CMAKE_SOURCE_DIR}/PARAM
477 export BONDPAR=$DD/bond.parm
478 export THETPAR=$DD/thetaml.5parm
479 export ROTPAR=$DD/scgauss.parm
480 export TORPAR=$DD/torsion_631Gdp.parm
481 export TORDPAR=$DD/torsion_double_631Gdp.parm
482 export ELEPAR=$DD/electr_631Gdp.parm
483 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
484 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
485 #export SCCORPAR=$DD/rotcorr_AM1.parm
486 export SCCORPAR=$DD/sccor_am1_pawel.dat
487 export SCPPAR=$DD/scp.parm
488 export PATTERN=$DD/patterns.cart
490 #-----------------------------------------------------------------------------
491 echo CTEST_FULL_OUTPUT
493 ./csa_energy_check.sh $1
497 # File permissions workaround
499 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
500 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
501 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
503 endif(UNRES_CSA_FF STREQUAL "4P")
505 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
507 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
508 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
510 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
511 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
513 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
514 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
517 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
518 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
519 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
523 #=========================================
525 #=========================================
527 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
532 #-----------------------------------------------------------------------------
533 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
534 #-----------------------------------------------------------------------------
535 DD=${CMAKE_SOURCE_DIR}/PARAM
536 export BONDPAR=$DD/bond_AM1_ext_dum.parm
537 export THETPAR=$DD/theta_abinitio_old_ext.parm
538 export THETPARPDB=$DD/thetaml_ext.5parm
539 export ROTPARPDB=$DD/scgauss_ext.parm
540 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
541 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
542 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
543 export ELEPAR=$DD/electr_631Gdp_ext.parm
544 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
545 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
546 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
547 export SCPPAR=$DD/scp_ext.parm
548 export PATTERN=$DD/patterns.cart
549 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
551 #-----------------------------------------------------------------------------
552 echo CTEST_FULL_OUTPUT
553 $UNRES_BIN |grep -v GenSide
554 ./csa_energy_check.sh $1
558 # File permissions workaround
560 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
561 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
562 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
564 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
568 if(UNRES_MD_FF STREQUAL "E0LL2Y")
570 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
571 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
573 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
574 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
576 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
577 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
579 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
580 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
582 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
583 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
585 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
586 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
588 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
589 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
591 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
592 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
594 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
595 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
597 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
598 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
601 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
602 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
604 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
605 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
607 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
608 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
610 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
611 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
613 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
614 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
616 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
617 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
619 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
620 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
623 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
625 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
626 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
628 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
629 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
631 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
632 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
634 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
635 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
636 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
639 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
640 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
641 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
644 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
645 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
646 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
649 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
650 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
651 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
654 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
655 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
657 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
658 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
660 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
661 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
663 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
664 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
667 #=========================================
668 # test_prota_E0LL2Y.sh
669 #=========================================
671 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
676 #-----------------------------------------------------------------------------
677 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
678 #-----------------------------------------------------------------------------
679 DD=${CMAKE_SOURCE_DIR}/PARAM
680 export BONDPAR=$DD/bond_AM1_ext_dum.parm
681 export THETPAR=$DD/theta_abinitio_old_ext.parm
682 export THETPARPDB=$DD/thetaml_ext.5parm
683 export ROTPARPDB=$DD/scgauss_ext.parm
684 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
685 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
686 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
687 export ELEPAR=$DD/electr_631Gdp_ext.parm
688 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
689 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
690 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
691 export SCPPAR=$DD/scp_ext.parm
692 export PATTERN=$DD/patterns.cart
693 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
694 #-----------------------------------------------------------------------------
695 echo CTEST_FULL_OUTPUT
697 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
700 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
701 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
702 MESSAGE (STATUS "LAM MPI library detected")
703 set (boot_lam "-boot")
713 set (mpiexec "mpirun")
716 set (mpiexec "mpiexec")
721 # File permissions workaround
723 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
724 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
725 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
728 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
733 #-----------------------------------------------------------------------------
734 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
735 #-----------------------------------------------------------------------------
736 DD=${CMAKE_SOURCE_DIR}/PARAM
737 export BONDPAR=$DD/bond_AM1_ext_dum.parm
738 export THETPAR=$DD/theta_abinitio_old_ext.parm
739 export THETPARPDB=$DD/thetaml_ext.5parm
740 export ROTPARPDB=$DD/scgauss_ext.parm
741 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
742 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
743 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
744 export ELEPAR=$DD/electr_631Gdp_ext.parm
745 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
746 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
747 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
748 export SCPPAR=$DD/scp_ext.parm
749 export PATTERN=$DD/patterns.cart
750 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
751 #-----------------------------------------------------------------------------
752 echo CTEST_FULL_OUTPUT
753 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
754 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
758 # File permissions workaround
760 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
761 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
762 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
766 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
767 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
769 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
770 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
772 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
773 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
776 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
777 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
778 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
784 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
787 if(UNRES_CSA_FF STREQUAL "NEWCORR")
789 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
790 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
792 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
793 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
795 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
796 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
799 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
800 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
801 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
805 #=========================================
807 #=========================================
809 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
814 #-----------------------------------------------------------------------------
815 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
816 #-----------------------------------------------------------------------------
817 DD=${CMAKE_SOURCE_DIR}/PARAM
818 export BONDPAR=$DD/bond_AM1_ext_dum.parm
819 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
820 export THETPARPDB=$DD/thetaml_ext.5parm
821 export ROTPARPDB=$DD/scgauss_ext.parm
822 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
823 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
824 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
825 export ELEPAR=$DD/electr_631Gdp_ext.parm
826 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
827 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
828 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
829 export SCPPAR=$DD/scp_ext.parm
830 export PATTERN=$DD/patterns.cart
831 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
833 #-----------------------------------------------------------------------------
834 echo CTEST_FULL_OUTPUT
835 $UNRES_BIN |grep -v GenSide
836 ./csa_energy_check.sh $1
840 # File permissions workaround
842 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
843 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
844 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
850 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
854 if(UNRES_MD_FF STREQUAL "NEWCORR")
856 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
857 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
859 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
860 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
862 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
863 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
865 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
866 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
868 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
869 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
871 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
872 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
874 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
875 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
877 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
878 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
880 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
881 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
883 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
884 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
887 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
888 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
890 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
891 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
893 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
894 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
896 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
897 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
899 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
900 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
902 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
903 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
905 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
906 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
908 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
909 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
911 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
912 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
914 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
915 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
917 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
918 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
920 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
921 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
922 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
925 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
926 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
927 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
930 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
931 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
932 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
935 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
936 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
937 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
940 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
941 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
943 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
944 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
946 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
947 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
949 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
950 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
952 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
953 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
955 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
956 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
960 #=========================================
961 # test_prota_E0LL2Y.sh
962 #=========================================
964 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
969 #-----------------------------------------------------------------------------
970 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
971 #-----------------------------------------------------------------------------
972 DD=${CMAKE_SOURCE_DIR}/PARAM
973 export BONDPAR=$DD/bond_AM1_ext_dum.parm
974 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
975 export THETPARPDB=$DD/thetaml_ext.5parm
976 export ROTPARPDB=$DD/scgauss_ext.parm
977 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
978 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
979 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
980 export ELEPAR=$DD/electr_631Gdp_ext.parm
981 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
982 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
983 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
984 export SCPPAR=$DD/scp_ext.parm
985 export PATTERN=$DD/patterns.cart
986 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
987 #-----------------------------------------------------------------------------
988 echo CTEST_FULL_OUTPUT
990 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
993 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
994 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
995 MESSAGE (STATUS "LAM MPI library detected")
996 set (boot_lam "-boot")
1003 set (mpiexec "srun")
1004 elseif(UNRES_MPIRUN)
1006 set (mpiexec "mpirun")
1009 set (mpiexec "mpiexec")
1014 # File permissions workaround
1016 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1017 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1018 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1021 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1026 #-----------------------------------------------------------------------------
1027 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1028 #-----------------------------------------------------------------------------
1029 DD=${CMAKE_SOURCE_DIR}/PARAM
1030 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1031 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1032 export THETPARPDB=$DD/thetaml_ext.5parm
1033 export ROTPARPDB=$DD/scgauss_ext.parm
1034 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1035 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1036 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1037 export ELEPAR=$DD/electr_631Gdp_ext.parm
1038 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1039 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1040 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1041 export SCPPAR=$DD/scp_ext.parm
1042 export PATTERN=$DD/patterns.cart
1043 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1044 #-----------------------------------------------------------------------------
1045 echo CTEST_FULL_OUTPUT
1046 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1047 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1051 # File permissions workaround
1053 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1054 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1055 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1060 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1061 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1063 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1064 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1066 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1067 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1069 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1070 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1072 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1073 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1075 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1076 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1077 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1080 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1081 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1084 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1090 if(NOT UNRES_WITH_MPI)
1092 if(UNRES_MD_FF STREQUAL "GAB")
1093 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1094 endif(UNRES_MD_FF STREQUAL "GAB")
1096 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1097 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1098 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1099 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1100 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1101 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1102 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1103 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1105 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1106 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1107 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1108 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1109 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1110 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1111 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1112 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1113 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1115 else(NOT UNRES_WITH_MPI)
1117 if(UNRES_CSA_FF STREQUAL "4P")
1118 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1119 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1120 endif(UNRES_CSA_FF STREQUAL "4P")
1122 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1123 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1124 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1125 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1127 if(UNRES_MD_FF STREQUAL "GAB")
1128 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1129 endif(UNRES_MD_FF STREQUAL "GAB")
1131 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1132 # no NH in src_MD-M code
1133 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 )
1134 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 )
1135 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1136 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1137 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1138 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 )
1139 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 )
1140 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 )
1141 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 )
1142 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1143 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1144 # no NH in src_MD-M code
1145 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1146 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1147 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1148 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1150 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1151 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1152 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1153 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1154 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1155 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1156 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1157 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1159 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1160 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1161 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1162 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)
1163 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 )
1165 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1167 if(UNRES_MD_FF STREQUAL "NEWCORR")
1168 # no NH in src_MD-M code
1169 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 )
1170 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 )
1171 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1172 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1173 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1174 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 )
1175 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 )
1176 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 )
1177 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 )
1178 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1179 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1180 # no NH in src_MD-M code
1181 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1182 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1183 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1184 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1186 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1187 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1188 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1189 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1190 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1191 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1192 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1193 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1196 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1197 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1198 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1199 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)
1200 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 )
1203 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1205 endif(NOT UNRES_WITH_MPI)