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
108 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
121 energy_p_new_barrier.F
122 energy_p_new-sep_barrier.F
182 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
183 set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
187 #================================================
188 # Set compiler flags for different sourcefiles
189 #================================================
190 if (Fortran_COMPILER_NAME STREQUAL "ifort")
191 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
192 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
193 # set(FFLAGS2 "-w -g -00 ")
194 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
195 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
196 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
197 # set(FFLAGS1 "-std=legacy -g -I. " )
198 # set(FFLAGS2 "-std=legacy -I. ")
199 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
200 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
201 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
202 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
203 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
204 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
205 set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
207 set(FFLAGS0 "-I. -mcmodel=medium" )
208 set(FFLAGS3 "-I. -mcmodel=medium" )
209 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
212 # Add MPI compiler flags
214 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
215 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
216 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
217 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
218 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
220 endif(UNRES_WITH_MPI)
222 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
223 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
224 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
225 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
227 #=========================================
228 # Settings for GAB force field
229 #=========================================
230 if(UNRES_MD_FF STREQUAL "GAB" )
231 # set preprocesor flags
232 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DFOURBODY" )
234 #=========================================
235 # Settings for E0LL2Y force field
236 #=========================================
237 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
238 # set preprocesor flags
239 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DFOURBODY" )
240 elseif(UNRES_MD_FF STREQUAL "4P")
241 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB -DFOURBODY" )
242 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
243 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
244 endif(UNRES_MD_FF STREQUAL "GAB")
247 set(CPPFLAGS "${CPPFLAGS} -DDFA")
252 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG " )
254 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
258 #=========================================
259 # System specific flags
260 #=========================================
261 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
262 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
263 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
266 #=========================================
267 # Compiler specific flags
268 #=========================================
270 if (Fortran_COMPILER_NAME STREQUAL "ifort")
271 # Add ifort preprocessor flags
272 set(CPPFLAGS "${CPPFLAGS} -DPGI")
273 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
274 # Add new gfortran flags
275 set(CPPFLAGS "${CPPFLAGS} -DG77")
276 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
277 # Add old gfortran flags
278 set(CPPFLAGS "${CPPFLAGS} -DG77")
279 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
280 set(CPPFLAGS "${CPPFLAGS} -DPGI")
281 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
282 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
283 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
286 #=========================================
287 # Add MPI preprocessor flags
288 #=========================================
290 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
291 endif(UNRES_WITH_MPI)
294 #=========================================
295 # add 64-bit specific preprocessor flags
296 #=========================================
297 if (architektura STREQUAL "64")
298 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
299 endif (architektura STREQUAL "64")
303 # Apply preprocesor flags to *.F files
304 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
306 # Apply preprocesor flags to proc_proc.c
307 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
310 #========================================
311 # Setting binary name
312 #========================================
321 set(HCD-5D "_HCD-5D-SUMSLD")
323 set(HCD-5D "_HCD-5D")
329 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
332 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
333 endif(UNRES_WITH_MPI)
335 #=========================================
336 # cinfo.f workaround for cmake
337 #=========================================
338 # get the current date
341 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
343 "C CMake generated file
345 include 'COMMON.IOUNITS'
346 write(iout,*)'++++ Compile info ++++'
347 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
350 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
351 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
352 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
353 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
354 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
355 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
356 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
359 " write(iout,*)'++++ End of compile info ++++'
365 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
367 #=========================================
368 # Set full unres MD-M sources
369 #=========================================
370 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
372 #=========================================
374 #=========================================
375 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
376 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
377 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
378 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
380 #=========================================
382 #=========================================
383 # link MPI library (libmpich.a)
385 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
386 endif(UNRES_WITH_MPI)
388 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
389 target_link_libraries( UNRES_BIN-MD-M xdrf )
391 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
393 #=========================================
395 #=========================================
396 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
398 #=========================================
400 #=========================================
402 #=========================================
403 # Generate data test files
404 #=========================================
406 #=========================================
408 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
412 #-----------------------------------------------------------------------------
413 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
414 #-----------------------------------------------------------------------------
415 DD=${CMAKE_SOURCE_DIR}/PARAM
416 export BONDPAR=$DD/bond.parm
417 export THETPAR=$DD/thetaml.5parm
418 export ROTPAR=$DD/scgauss.parm
419 export TORPAR=$DD/torsion_631Gdp.parm
420 export TORDPAR=$DD/torsion_double_631Gdp.parm
421 export ELEPAR=$DD/electr_631Gdp.parm
422 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
423 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
424 export SCPPAR=$DD/scp.parm
425 export SCCORPAR=$DD/sccor_pdb_shelly.dat
426 export PATTERN=$DD/patterns.cart
427 #-----------------------------------------------------------------------------
432 # File permissions workaround
434 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
435 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
436 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
441 #=========================================
443 #=========================================
445 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
447 SEED=-1111333 MD ONE_LETTER rescale_mode=2
448 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
449 reset_moment=1000 reset_vel=1000
450 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
451 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
452 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
453 WVDWPP=0.11371 WHPB=1.00000 &
454 CUTOFF=7.00000 WCORR4=0.00000
459 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
461 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
463 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
465 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
469 if(UNRES_CSA_FF STREQUAL "4P")
471 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
472 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
474 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
475 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
477 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
478 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
481 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
482 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
483 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
487 #=========================================
489 #=========================================
491 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
496 #-----------------------------------------------------------------------------
497 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
498 #-----------------------------------------------------------------------------
499 DD=${CMAKE_SOURCE_DIR}/PARAM
500 export BONDPAR=$DD/bond.parm
501 export THETPAR=$DD/thetaml.5parm
502 export ROTPAR=$DD/scgauss.parm
503 export TORPAR=$DD/torsion_631Gdp.parm
504 export TORDPAR=$DD/torsion_double_631Gdp.parm
505 export ELEPAR=$DD/electr_631Gdp.parm
506 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
507 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
508 #export SCCORPAR=$DD/rotcorr_AM1.parm
509 export SCCORPAR=$DD/sccor_am1_pawel.dat
510 export SCPPAR=$DD/scp.parm
511 export PATTERN=$DD/patterns.cart
513 #-----------------------------------------------------------------------------
514 echo CTEST_FULL_OUTPUT
516 ./csa_energy_check.sh $1
520 # File permissions workaround
522 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
523 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
524 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
526 endif(UNRES_CSA_FF STREQUAL "4P")
528 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
530 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
531 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
533 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
534 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
536 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
537 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
540 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
541 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
542 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
546 #=========================================
548 #=========================================
550 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
555 #-----------------------------------------------------------------------------
556 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
557 #-----------------------------------------------------------------------------
558 DD=${CMAKE_SOURCE_DIR}/PARAM
559 export BONDPAR=$DD/bond_AM1_ext_dum.parm
560 export THETPAR=$DD/theta_abinitio_old_ext.parm
561 export THETPARPDB=$DD/thetaml_ext.5parm
562 export ROTPARPDB=$DD/scgauss_ext.parm
563 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
564 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
565 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
566 export ELEPAR=$DD/electr_631Gdp_ext.parm
567 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
568 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
569 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
570 export SCPPAR=$DD/scp_ext.parm
571 export PATTERN=$DD/patterns.cart
572 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
574 #-----------------------------------------------------------------------------
575 echo CTEST_FULL_OUTPUT
576 $UNRES_BIN |grep -v GenSide
577 ./csa_energy_check.sh $1
581 # File permissions workaround
583 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
584 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
585 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
587 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
591 if(UNRES_MD_FF STREQUAL "E0LL2Y")
593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
594 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
597 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
600 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
603 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
606 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
608 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
609 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
611 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
612 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
614 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
615 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
617 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
618 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
620 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
621 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
624 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
625 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
627 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
628 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
631 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
633 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
634 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
636 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
637 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
639 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
640 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
642 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
643 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
645 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
646 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
648 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
649 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
651 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
652 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
654 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
655 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
657 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
658 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
659 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
662 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
663 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
664 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
667 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
668 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
669 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
672 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
673 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
674 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
677 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
678 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
680 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
681 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
683 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
684 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
686 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
687 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
690 #=========================================
691 # test_prota_E0LL2Y.sh
692 #=========================================
694 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
699 #-----------------------------------------------------------------------------
700 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
701 #-----------------------------------------------------------------------------
702 DD=${CMAKE_SOURCE_DIR}/PARAM
703 export BONDPAR=$DD/bond_AM1_ext_dum.parm
704 export THETPAR=$DD/theta_abinitio_old_ext.parm
705 export THETPARPDB=$DD/thetaml_ext.5parm
706 export ROTPARPDB=$DD/scgauss_ext.parm
707 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
708 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
709 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
710 export ELEPAR=$DD/electr_631Gdp_ext.parm
711 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
712 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
713 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
714 export SCPPAR=$DD/scp_ext.parm
715 export PATTERN=$DD/patterns.cart
716 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
717 #-----------------------------------------------------------------------------
718 echo CTEST_FULL_OUTPUT
720 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
723 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
724 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
725 MESSAGE (STATUS "LAM MPI library detected")
726 set (boot_lam "-boot")
736 set (mpiexec "mpirun")
739 set (mpiexec "mpiexec")
744 # File permissions workaround
746 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
747 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
748 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
751 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
756 #-----------------------------------------------------------------------------
757 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
758 #-----------------------------------------------------------------------------
759 DD=${CMAKE_SOURCE_DIR}/PARAM
760 export BONDPAR=$DD/bond_AM1_ext_dum.parm
761 export THETPAR=$DD/theta_abinitio_old_ext.parm
762 export THETPARPDB=$DD/thetaml_ext.5parm
763 export ROTPARPDB=$DD/scgauss_ext.parm
764 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
765 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
766 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
767 export ELEPAR=$DD/electr_631Gdp_ext.parm
768 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
769 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
770 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
771 export SCPPAR=$DD/scp_ext.parm
772 export PATTERN=$DD/patterns.cart
773 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
774 #-----------------------------------------------------------------------------
775 echo CTEST_FULL_OUTPUT
776 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
777 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
781 # File permissions workaround
783 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
784 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
785 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
789 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
790 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
792 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
793 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
795 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
796 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
799 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
800 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
801 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
807 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
810 if(UNRES_CSA_FF STREQUAL "NEWCORR")
812 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
813 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
815 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
816 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
818 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
819 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
822 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
823 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
824 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
828 #=========================================
830 #=========================================
832 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
837 #-----------------------------------------------------------------------------
838 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
839 #-----------------------------------------------------------------------------
840 DD=${CMAKE_SOURCE_DIR}/PARAM
841 export BONDPAR=$DD/bond_AM1_ext_dum.parm
842 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
843 export THETPARPDB=$DD/thetaml_ext.5parm
844 export ROTPARPDB=$DD/scgauss_ext.parm
845 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
846 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
847 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
848 export ELEPAR=$DD/electr_631Gdp_ext.parm
849 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
850 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
851 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
852 export SCPPAR=$DD/scp_ext.parm
853 export PATTERN=$DD/patterns.cart
854 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
856 #-----------------------------------------------------------------------------
857 echo CTEST_FULL_OUTPUT
858 $UNRES_BIN |grep -v GenSide
859 ./csa_energy_check.sh $1
863 # File permissions workaround
865 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
866 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
867 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
873 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
877 if(UNRES_MD_FF STREQUAL "NEWCORR")
879 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
880 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
882 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
883 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
885 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
886 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
888 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
889 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
891 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
892 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
894 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
895 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
897 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
898 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
900 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
901 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
903 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
904 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
906 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
907 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
910 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
911 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
913 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
914 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
916 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
917 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
919 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
920 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
922 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
923 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
925 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
926 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
928 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
929 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
932 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
934 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
935 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
937 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
938 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
940 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
941 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
943 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
944 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
945 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
948 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
949 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
950 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
953 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
954 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
955 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
958 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
959 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
960 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
963 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
964 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
966 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
967 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
969 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
970 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
972 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
973 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
975 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
976 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
978 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
979 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
983 #=========================================
984 # test_prota_E0LL2Y.sh
985 #=========================================
987 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
992 #-----------------------------------------------------------------------------
993 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
994 #-----------------------------------------------------------------------------
995 DD=${CMAKE_SOURCE_DIR}/PARAM
996 export BONDPAR=$DD/bond_AM1_ext_dum.parm
997 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
998 export THETPARPDB=$DD/thetaml_ext.5parm
999 export ROTPARPDB=$DD/scgauss_ext.parm
1000 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1001 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1002 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1003 export ELEPAR=$DD/electr_631Gdp_ext.parm
1004 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1005 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1006 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1007 export SCPPAR=$DD/scp_ext.parm
1008 export PATTERN=$DD/patterns.cart
1009 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1010 #-----------------------------------------------------------------------------
1011 echo CTEST_FULL_OUTPUT
1013 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1016 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1017 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
1018 MESSAGE (STATUS "LAM MPI library detected")
1019 set (boot_lam "-boot")
1026 set (mpiexec "srun")
1027 elseif(UNRES_MPIRUN)
1029 set (mpiexec "mpirun")
1032 set (mpiexec "mpiexec")
1037 # File permissions workaround
1039 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1040 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1041 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1044 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1049 #-----------------------------------------------------------------------------
1050 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1051 #-----------------------------------------------------------------------------
1052 DD=${CMAKE_SOURCE_DIR}/PARAM
1053 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1054 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1055 export THETPARPDB=$DD/thetaml_ext.5parm
1056 export ROTPARPDB=$DD/scgauss_ext.parm
1057 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1058 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1059 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1060 export ELEPAR=$DD/electr_631Gdp_ext.parm
1061 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1062 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1063 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1064 export SCPPAR=$DD/scp_ext.parm
1065 export PATTERN=$DD/patterns.cart
1066 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1067 #-----------------------------------------------------------------------------
1068 echo CTEST_FULL_OUTPUT
1069 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1070 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1074 # File permissions workaround
1076 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1077 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1078 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1083 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1084 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1086 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1087 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1089 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1090 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1092 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1093 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1095 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1096 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1098 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1099 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1100 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1103 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1104 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1107 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1113 if(NOT UNRES_WITH_MPI)
1115 if(UNRES_MD_FF STREQUAL "GAB")
1116 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1117 endif(UNRES_MD_FF STREQUAL "GAB")
1119 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1120 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1121 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1122 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1123 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1124 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1125 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1126 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1128 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1129 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1130 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1131 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1132 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1133 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1134 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1135 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1136 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1138 else(NOT UNRES_WITH_MPI)
1140 if(UNRES_CSA_FF STREQUAL "4P")
1141 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1142 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1143 endif(UNRES_CSA_FF STREQUAL "4P")
1145 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1146 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1147 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1148 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1150 if(UNRES_MD_FF STREQUAL "GAB")
1151 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1152 endif(UNRES_MD_FF STREQUAL "GAB")
1154 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1155 # no NH in src_MD-M code
1156 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 )
1157 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 )
1158 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1159 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1160 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1161 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 )
1162 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 )
1163 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 )
1164 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 )
1165 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1166 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1167 # no NH in src_MD-M code
1168 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1169 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1170 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1171 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1173 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1174 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1175 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1176 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1177 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1178 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1179 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1180 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1182 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1183 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1184 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1185 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)
1186 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 )
1188 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1190 if(UNRES_MD_FF STREQUAL "NEWCORR")
1191 # no NH in src_MD-M code
1192 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 )
1193 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 )
1194 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1195 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1196 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1197 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 )
1198 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 )
1199 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 )
1200 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 )
1201 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1202 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1203 # no NH in src_MD-M code
1204 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1205 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1206 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1207 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1209 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1210 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1211 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1212 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1213 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1214 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1215 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1216 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1219 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1220 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1221 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1222 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)
1223 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)
1224 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 )
1227 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1229 endif(NOT UNRES_WITH_MPI)