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")
251 set(CPPFLAGS "${CPPFLAGS} -DFIVEDIAG -DLBFGS" )
254 #=========================================
255 # System specific flags
256 #=========================================
257 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
258 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
259 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
262 #=========================================
263 # Compiler specific flags
264 #=========================================
266 if (Fortran_COMPILER_NAME STREQUAL "ifort")
267 # Add ifort preprocessor flags
268 set(CPPFLAGS "${CPPFLAGS} -DPGI")
269 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
270 # Add new gfortran flags
271 set(CPPFLAGS "${CPPFLAGS} -DG77")
272 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
273 # Add old gfortran flags
274 set(CPPFLAGS "${CPPFLAGS} -DG77")
275 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
276 set(CPPFLAGS "${CPPFLAGS} -DPGI")
277 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
278 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
279 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
282 #=========================================
283 # Add MPI preprocessor flags
284 #=========================================
286 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
287 endif(UNRES_WITH_MPI)
290 #=========================================
291 # add 64-bit specific preprocessor flags
292 #=========================================
293 if (architektura STREQUAL "64")
294 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
295 endif (architektura STREQUAL "64")
299 # Apply preprocesor flags to *.F files
300 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
302 # Apply preprocesor flags to proc_proc.c
303 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
306 #========================================
307 # Setting binary name
308 #========================================
316 set(HCD-5D "_HCD-5D")
321 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
324 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}${HCD-5D}${DFA}.exe")
325 endif(UNRES_WITH_MPI)
327 #=========================================
328 # cinfo.f workaround for cmake
329 #=========================================
330 # get the current date
333 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
335 "C CMake generated file
337 include 'COMMON.IOUNITS'
338 write(iout,*)'++++ Compile info ++++'
339 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
342 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
343 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
344 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
345 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
346 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
347 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
348 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
351 " write(iout,*)'++++ End of compile info ++++'
357 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
359 #=========================================
360 # Set full unres MD-M sources
361 #=========================================
362 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
364 #=========================================
366 #=========================================
367 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
368 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
369 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
370 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
372 #=========================================
374 #=========================================
375 # link MPI library (libmpich.a)
377 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
378 endif(UNRES_WITH_MPI)
380 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
381 target_link_libraries( UNRES_BIN-MD-M xdrf )
383 set(CMAKE_EXE_LINKER_FLAGS "${CMAKE_EXE_LINKER_FLAGS} -mcmodel=medium -shared-intel")
385 #=========================================
387 #=========================================
388 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
390 #=========================================
392 #=========================================
394 #=========================================
395 # Generate data test files
396 #=========================================
398 #=========================================
400 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
404 #-----------------------------------------------------------------------------
405 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
406 #-----------------------------------------------------------------------------
407 DD=${CMAKE_SOURCE_DIR}/PARAM
408 export BONDPAR=$DD/bond.parm
409 export THETPAR=$DD/thetaml.5parm
410 export ROTPAR=$DD/scgauss.parm
411 export TORPAR=$DD/torsion_631Gdp.parm
412 export TORDPAR=$DD/torsion_double_631Gdp.parm
413 export ELEPAR=$DD/electr_631Gdp.parm
414 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
415 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
416 export SCPPAR=$DD/scp.parm
417 export SCCORPAR=$DD/sccor_pdb_shelly.dat
418 export PATTERN=$DD/patterns.cart
419 #-----------------------------------------------------------------------------
424 # File permissions workaround
426 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
427 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
428 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
433 #=========================================
435 #=========================================
437 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
439 SEED=-1111333 MD ONE_LETTER rescale_mode=2
440 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
441 reset_moment=1000 reset_vel=1000
442 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
443 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
444 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
445 WVDWPP=0.11371 WHPB=1.00000 &
446 CUTOFF=7.00000 WCORR4=0.00000
451 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
453 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
455 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
457 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
461 if(UNRES_CSA_FF STREQUAL "4P")
463 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
464 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
466 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
467 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
469 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
470 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
473 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
474 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
475 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
479 #=========================================
481 #=========================================
483 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
488 #-----------------------------------------------------------------------------
489 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
490 #-----------------------------------------------------------------------------
491 DD=${CMAKE_SOURCE_DIR}/PARAM
492 export BONDPAR=$DD/bond.parm
493 export THETPAR=$DD/thetaml.5parm
494 export ROTPAR=$DD/scgauss.parm
495 export TORPAR=$DD/torsion_631Gdp.parm
496 export TORDPAR=$DD/torsion_double_631Gdp.parm
497 export ELEPAR=$DD/electr_631Gdp.parm
498 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
499 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
500 #export SCCORPAR=$DD/rotcorr_AM1.parm
501 export SCCORPAR=$DD/sccor_am1_pawel.dat
502 export SCPPAR=$DD/scp.parm
503 export PATTERN=$DD/patterns.cart
505 #-----------------------------------------------------------------------------
506 echo CTEST_FULL_OUTPUT
508 ./csa_energy_check.sh $1
512 # File permissions workaround
514 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
515 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
516 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
518 endif(UNRES_CSA_FF STREQUAL "4P")
520 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
522 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
523 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
525 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
526 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
528 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
529 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
532 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
533 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
534 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
538 #=========================================
540 #=========================================
542 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
547 #-----------------------------------------------------------------------------
548 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
549 #-----------------------------------------------------------------------------
550 DD=${CMAKE_SOURCE_DIR}/PARAM
551 export BONDPAR=$DD/bond_AM1_ext_dum.parm
552 export THETPAR=$DD/theta_abinitio_old_ext.parm
553 export THETPARPDB=$DD/thetaml_ext.5parm
554 export ROTPARPDB=$DD/scgauss_ext.parm
555 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
556 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
557 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
558 export ELEPAR=$DD/electr_631Gdp_ext.parm
559 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
560 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
561 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
562 export SCPPAR=$DD/scp_ext.parm
563 export PATTERN=$DD/patterns.cart
564 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
566 #-----------------------------------------------------------------------------
567 echo CTEST_FULL_OUTPUT
568 $UNRES_BIN |grep -v GenSide
569 ./csa_energy_check.sh $1
573 # File permissions workaround
575 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
576 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
577 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
579 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
583 if(UNRES_MD_FF STREQUAL "E0LL2Y")
585 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
586 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
588 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
589 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
591 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
592 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
594 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
595 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
597 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
598 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
600 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
601 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
603 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
604 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
606 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
607 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
609 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
610 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
612 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
613 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
616 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
617 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
619 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
620 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
623 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
625 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
626 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
628 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
629 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
631 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
632 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
634 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
635 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
637 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
638 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
640 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
641 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
643 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
644 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
646 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
647 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
649 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
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/matplotlib_fit_hist.py
655 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
656 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
659 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
660 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
661 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
664 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
665 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
666 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
669 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
670 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
672 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
673 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
675 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
676 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
678 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
679 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
682 #=========================================
683 # test_prota_E0LL2Y.sh
684 #=========================================
686 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
691 #-----------------------------------------------------------------------------
692 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
693 #-----------------------------------------------------------------------------
694 DD=${CMAKE_SOURCE_DIR}/PARAM
695 export BONDPAR=$DD/bond_AM1_ext_dum.parm
696 export THETPAR=$DD/theta_abinitio_old_ext.parm
697 export THETPARPDB=$DD/thetaml_ext.5parm
698 export ROTPARPDB=$DD/scgauss_ext.parm
699 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
700 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
701 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
702 export ELEPAR=$DD/electr_631Gdp_ext.parm
703 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
704 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
705 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
706 export SCPPAR=$DD/scp_ext.parm
707 export PATTERN=$DD/patterns.cart
708 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
709 #-----------------------------------------------------------------------------
710 echo CTEST_FULL_OUTPUT
712 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
715 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
716 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
717 MESSAGE (STATUS "LAM MPI library detected")
718 set (boot_lam "-boot")
728 set (mpiexec "mpirun")
731 set (mpiexec "mpiexec")
736 # File permissions workaround
738 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
739 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
740 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
743 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
748 #-----------------------------------------------------------------------------
749 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
750 #-----------------------------------------------------------------------------
751 DD=${CMAKE_SOURCE_DIR}/PARAM
752 export BONDPAR=$DD/bond_AM1_ext_dum.parm
753 export THETPAR=$DD/theta_abinitio_old_ext.parm
754 export THETPARPDB=$DD/thetaml_ext.5parm
755 export ROTPARPDB=$DD/scgauss_ext.parm
756 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
757 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
758 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
759 export ELEPAR=$DD/electr_631Gdp_ext.parm
760 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
761 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
762 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
763 export SCPPAR=$DD/scp_ext.parm
764 export PATTERN=$DD/patterns.cart
765 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
766 #-----------------------------------------------------------------------------
767 echo CTEST_FULL_OUTPUT
768 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
769 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
773 # File permissions workaround
775 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
776 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
777 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
781 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
782 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
784 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
785 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
787 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
788 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
791 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
792 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
793 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
799 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
802 if(UNRES_CSA_FF STREQUAL "NEWCORR")
804 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
805 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
807 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
808 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
810 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
811 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
814 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
815 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
816 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
820 #=========================================
822 #=========================================
824 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
829 #-----------------------------------------------------------------------------
830 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
831 #-----------------------------------------------------------------------------
832 DD=${CMAKE_SOURCE_DIR}/PARAM
833 export BONDPAR=$DD/bond_AM1_ext_dum.parm
834 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
835 export THETPARPDB=$DD/thetaml_ext.5parm
836 export ROTPARPDB=$DD/scgauss_ext.parm
837 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
838 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
839 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
840 export ELEPAR=$DD/electr_631Gdp_ext.parm
841 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
842 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
843 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
844 export SCPPAR=$DD/scp_ext.parm
845 export PATTERN=$DD/patterns.cart
846 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
848 #-----------------------------------------------------------------------------
849 echo CTEST_FULL_OUTPUT
850 $UNRES_BIN |grep -v GenSide
851 ./csa_energy_check.sh $1
855 # File permissions workaround
857 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
858 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
859 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
865 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
869 if(UNRES_MD_FF STREQUAL "NEWCORR")
871 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
872 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
874 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
875 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
877 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
878 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
880 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
881 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
883 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
884 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
886 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
887 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
889 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
890 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
892 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
893 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
895 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
896 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
898 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
899 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
902 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
903 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
905 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
906 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
908 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
909 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
911 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
912 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
914 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
915 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
917 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
918 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
920 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
921 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
923 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
924 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
926 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
927 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
929 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
930 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
932 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
933 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
935 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
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/matplotlib_fit_hist.py
941 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
942 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
945 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
946 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
947 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
950 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
951 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
952 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
955 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
956 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
958 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
959 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
961 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
962 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
964 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
965 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
967 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
968 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
970 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
971 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
975 #=========================================
976 # test_prota_E0LL2Y.sh
977 #=========================================
979 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
984 #-----------------------------------------------------------------------------
985 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
986 #-----------------------------------------------------------------------------
987 DD=${CMAKE_SOURCE_DIR}/PARAM
988 export BONDPAR=$DD/bond_AM1_ext_dum.parm
989 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
990 export THETPARPDB=$DD/thetaml_ext.5parm
991 export ROTPARPDB=$DD/scgauss_ext.parm
992 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
993 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
994 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
995 export ELEPAR=$DD/electr_631Gdp_ext.parm
996 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
997 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
998 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
999 export SCPPAR=$DD/scp_ext.parm
1000 export PATTERN=$DD/patterns.cart
1001 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1002 #-----------------------------------------------------------------------------
1003 echo CTEST_FULL_OUTPUT
1005 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1008 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
1009 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
1010 MESSAGE (STATUS "LAM MPI library detected")
1011 set (boot_lam "-boot")
1018 set (mpiexec "srun")
1019 elseif(UNRES_MPIRUN)
1021 set (mpiexec "mpirun")
1024 set (mpiexec "mpiexec")
1029 # File permissions workaround
1031 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1032 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1033 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1036 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1041 #-----------------------------------------------------------------------------
1042 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1043 #-----------------------------------------------------------------------------
1044 DD=${CMAKE_SOURCE_DIR}/PARAM
1045 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1046 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1047 export THETPARPDB=$DD/thetaml_ext.5parm
1048 export ROTPARPDB=$DD/scgauss_ext.parm
1049 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1050 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1051 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1052 export ELEPAR=$DD/electr_631Gdp_ext.parm
1053 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1054 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1055 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1056 export SCPPAR=$DD/scp_ext.parm
1057 export PATTERN=$DD/patterns.cart
1058 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1059 #-----------------------------------------------------------------------------
1060 echo CTEST_FULL_OUTPUT
1061 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1062 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1066 # File permissions workaround
1068 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1069 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1070 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1075 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1076 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1078 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1079 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1081 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1082 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1084 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1085 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1087 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1088 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1090 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1091 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1092 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1095 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1096 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1099 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1105 if(NOT UNRES_WITH_MPI)
1107 if(UNRES_MD_FF STREQUAL "GAB")
1108 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1109 endif(UNRES_MD_FF STREQUAL "GAB")
1111 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1112 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1113 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1114 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1115 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1116 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1117 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1118 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1120 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1121 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1122 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1123 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1124 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1125 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1126 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1127 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1128 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1130 else(NOT UNRES_WITH_MPI)
1132 if(UNRES_CSA_FF STREQUAL "4P")
1133 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1134 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1135 endif(UNRES_CSA_FF STREQUAL "4P")
1137 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1138 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1139 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1140 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1142 if(UNRES_MD_FF STREQUAL "GAB")
1143 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1144 endif(UNRES_MD_FF STREQUAL "GAB")
1146 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1147 # no NH in src_MD-M code
1148 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 )
1149 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 )
1150 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1151 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1152 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1153 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 )
1154 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 )
1155 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 )
1156 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 )
1157 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1158 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1159 # no NH in src_MD-M code
1160 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1161 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1162 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1163 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1165 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1166 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1167 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1168 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1169 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1170 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1171 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1172 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1174 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1175 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1176 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1177 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)
1178 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 )
1180 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1182 if(UNRES_MD_FF STREQUAL "NEWCORR")
1183 # no NH in src_MD-M code
1184 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 )
1185 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 )
1186 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1187 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1188 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1189 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 )
1190 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 )
1191 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 )
1192 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 )
1193 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1194 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1195 # no NH in src_MD-M code
1196 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1197 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1198 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1199 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1201 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1202 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1203 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1204 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1205 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1206 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1207 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1208 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1211 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1212 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1213 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1214 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)
1215 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 )
1218 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1220 endif(NOT UNRES_WITH_MPI)