2 # CMake project file for UNRES with MD for single chains
5 enable_language (Fortran)
7 #================================
8 # Set source file lists
9 #================================
103 set(UNRES_MDM_SRC3 energy_p_new_barrier.F energy_p_new-sep_barrier.F gradient_p.F )
117 energy_p_new_barrier.F
118 energy_p_new-sep_barrier.F
169 set(UNRES_MDM_SRC0 ${UNRES_MDM_SRC0} dfa.F )
170 set(UNRES_MDM_PP_SRC ${UNRES_MDM_PP_SRC} dfa.F )
174 #================================================
175 # Set compiler flags for different sourcefiles
176 #================================================
177 if (Fortran_COMPILER_NAME STREQUAL "ifort")
178 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
179 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
180 # set(FFLAGS2 "-w -g -00 ")
181 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
182 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
183 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
184 # set(FFLAGS1 "-std=legacy -g -I. " )
185 # set(FFLAGS2 "-std=legacy -I. ")
186 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
187 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
188 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
189 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
191 set(FFLAGS0 "-I. -mcmodel=medium" )
192 set(FFLAGS3 "-I. -mcmodel=medium" )
193 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
196 # Add MPI compiler flags
198 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
199 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
200 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
201 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
202 endif(UNRES_WITH_MPI)
204 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
205 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
206 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
207 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
209 #=========================================
210 # Settings for GAB force field
211 #=========================================
212 if(UNRES_MD_FF STREQUAL "GAB" )
213 # set preprocesor flags
214 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
216 #=========================================
217 # Settings for E0LL2Y force field
218 #=========================================
219 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
220 # set preprocesor flags
221 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
222 elseif(UNRES_MD_FF STREQUAL "4P")
223 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
224 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
225 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
226 endif(UNRES_MD_FF STREQUAL "GAB")
229 set(CPPFLAGS "${CPPFLAGS} -DDFA")
233 #=========================================
234 # System specific flags
235 #=========================================
236 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
237 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
238 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
241 #=========================================
242 # Compiler specific flags
243 #=========================================
245 if (Fortran_COMPILER_NAME STREQUAL "ifort")
246 # Add ifort preprocessor flags
247 set(CPPFLAGS "${CPPFLAGS} -DPGI")
248 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
249 # Add new gfortran flags
250 set(CPPFLAGS "${CPPFLAGS} -DG77")
251 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
252 # Add old gfortran flags
253 set(CPPFLAGS "${CPPFLAGS} -DG77")
254 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
255 set(CPPFLAGS "${CPPFLAGS} -DPGI")
256 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
257 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
258 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
261 #=========================================
262 # Add MPI preprocessor flags
263 #=========================================
265 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
266 endif(UNRES_WITH_MPI)
269 #=========================================
270 # add 64-bit specific preprocessor flags
271 #=========================================
272 if (architektura STREQUAL "64")
273 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
274 endif (architektura STREQUAL "64")
278 # Apply preprocesor flags to *.F files
279 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
281 # Apply preprocesor flags to proc_proc.c
282 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
285 #========================================
286 # Setting binary name
287 #========================================
291 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
293 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
297 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
298 endif(UNRES_WITH_MPI)
300 #=========================================
301 # cinfo.f workaround for cmake
302 #=========================================
303 # get the current date
306 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
308 "C CMake generated file
310 include 'COMMON.IOUNITS'
311 write(iout,*)'++++ Compile info ++++'
312 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
315 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
316 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
317 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
318 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
319 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
320 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
321 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
324 " write(iout,*)'++++ End of compile info ++++'
330 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
332 #=========================================
333 # Set full unres MD-M sources
334 #=========================================
335 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
337 #=========================================
339 #=========================================
340 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
341 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
342 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
343 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
345 #=========================================
347 #=========================================
348 # link MPI library (libmpich.a)
350 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
351 endif(UNRES_WITH_MPI)
353 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
354 target_link_libraries( UNRES_BIN-MD-M xdrf )
356 #=========================================
358 #=========================================
359 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
361 #=========================================
363 #=========================================
365 #=========================================
366 # Generate data test files
367 #=========================================
369 #=========================================
371 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
375 #-----------------------------------------------------------------------------
376 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
377 #-----------------------------------------------------------------------------
378 DD=${CMAKE_SOURCE_DIR}/PARAM
379 export BONDPAR=$DD/bond.parm
380 export THETPAR=$DD/thetaml.5parm
381 export ROTPAR=$DD/scgauss.parm
382 export TORPAR=$DD/torsion_631Gdp.parm
383 export TORDPAR=$DD/torsion_double_631Gdp.parm
384 export ELEPAR=$DD/electr_631Gdp.parm
385 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
386 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
387 export SCPPAR=$DD/scp.parm
388 export SCCORPAR=$DD/sccor_pdb_shelly.dat
389 export PATTERN=$DD/patterns.cart
390 #-----------------------------------------------------------------------------
395 # File permissions workaround
397 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
398 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
399 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
404 #=========================================
406 #=========================================
408 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
410 SEED=-1111333 MD ONE_LETTER rescale_mode=2
411 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
412 reset_moment=1000 reset_vel=1000
413 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
414 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
415 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
416 WVDWPP=0.11371 WHPB=1.00000 &
417 CUTOFF=7.00000 WCORR4=0.00000
422 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
424 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
426 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
428 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
432 if(UNRES_CSA_FF STREQUAL "4P")
434 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
435 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
437 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
438 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
440 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
441 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
444 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
445 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
446 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
450 #=========================================
452 #=========================================
454 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
459 #-----------------------------------------------------------------------------
460 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
461 #-----------------------------------------------------------------------------
462 DD=${CMAKE_SOURCE_DIR}/PARAM
463 export BONDPAR=$DD/bond.parm
464 export THETPAR=$DD/thetaml.5parm
465 export ROTPAR=$DD/scgauss.parm
466 export TORPAR=$DD/torsion_631Gdp.parm
467 export TORDPAR=$DD/torsion_double_631Gdp.parm
468 export ELEPAR=$DD/electr_631Gdp.parm
469 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
470 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
471 #export SCCORPAR=$DD/rotcorr_AM1.parm
472 export SCCORPAR=$DD/sccor_am1_pawel.dat
473 export SCPPAR=$DD/scp.parm
474 export PATTERN=$DD/patterns.cart
476 #-----------------------------------------------------------------------------
477 echo CTEST_FULL_OUTPUT
479 ./csa_energy_check.sh $1
483 # File permissions workaround
485 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
486 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
487 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
489 endif(UNRES_CSA_FF STREQUAL "4P")
491 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
493 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
494 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
496 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
497 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
499 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
500 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
503 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
504 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
505 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
509 #=========================================
511 #=========================================
513 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
518 #-----------------------------------------------------------------------------
519 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
520 #-----------------------------------------------------------------------------
521 DD=${CMAKE_SOURCE_DIR}/PARAM
522 export BONDPAR=$DD/bond_AM1_ext_dum.parm
523 export THETPAR=$DD/theta_abinitio_old_ext.parm
524 export THETPARPDB=$DD/thetaml_ext.5parm
525 export ROTPARPDB=$DD/scgauss_ext.parm
526 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
527 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
528 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
529 export ELEPAR=$DD/electr_631Gdp_ext.parm
530 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
531 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
532 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
533 export SCPPAR=$DD/scp_ext.parm
534 export PATTERN=$DD/patterns.cart
535 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
537 #-----------------------------------------------------------------------------
538 echo CTEST_FULL_OUTPUT
539 $UNRES_BIN |grep -v GenSide
540 ./csa_energy_check.sh $1
544 # File permissions workaround
546 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
547 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
548 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
550 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
554 if(UNRES_MD_FF STREQUAL "E0LL2Y")
556 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
557 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
559 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
560 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
562 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
563 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
565 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
566 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
568 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
569 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
571 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
572 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
574 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
575 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
577 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
578 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
580 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
581 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
583 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
584 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
587 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
588 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
590 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
591 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
593 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
594 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
596 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
597 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
599 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
600 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
602 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
603 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
605 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
606 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
608 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
609 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
611 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
612 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
614 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
615 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
617 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
618 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
620 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
621 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
622 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
625 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
626 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
627 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
630 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
631 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
632 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
635 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
636 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
637 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
640 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
641 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
643 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
644 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
646 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
647 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
649 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
650 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
653 #=========================================
654 # test_prota_E0LL2Y.sh
655 #=========================================
657 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
662 #-----------------------------------------------------------------------------
663 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
664 #-----------------------------------------------------------------------------
665 DD=${CMAKE_SOURCE_DIR}/PARAM
666 export BONDPAR=$DD/bond_AM1_ext_dum.parm
667 export THETPAR=$DD/theta_abinitio_old_ext.parm
668 export THETPARPDB=$DD/thetaml_ext.5parm
669 export ROTPARPDB=$DD/scgauss_ext.parm
670 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
671 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
672 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
673 export ELEPAR=$DD/electr_631Gdp_ext.parm
674 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
675 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
676 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
677 export SCPPAR=$DD/scp_ext.parm
678 export PATTERN=$DD/patterns.cart
679 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
680 #-----------------------------------------------------------------------------
681 echo CTEST_FULL_OUTPUT
683 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
686 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
687 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
688 MESSAGE (STATUS "LAM MPI library detected")
689 set (boot_lam "-boot")
699 set (mpiexec "mpirun")
702 set (mpiexec "mpiexec")
707 # File permissions workaround
709 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
710 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
711 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
714 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
719 #-----------------------------------------------------------------------------
720 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
721 #-----------------------------------------------------------------------------
722 DD=${CMAKE_SOURCE_DIR}/PARAM
723 export BONDPAR=$DD/bond_AM1_ext_dum.parm
724 export THETPAR=$DD/theta_abinitio_old_ext.parm
725 export THETPARPDB=$DD/thetaml_ext.5parm
726 export ROTPARPDB=$DD/scgauss_ext.parm
727 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
728 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
729 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
730 export ELEPAR=$DD/electr_631Gdp_ext.parm
731 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
732 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
733 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
734 export SCPPAR=$DD/scp_ext.parm
735 export PATTERN=$DD/patterns.cart
736 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
737 #-----------------------------------------------------------------------------
738 echo CTEST_FULL_OUTPUT
739 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
740 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
744 # File permissions workaround
746 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_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
752 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
753 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
755 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
756 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
758 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
759 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
762 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
763 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
764 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
770 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
773 if(UNRES_CSA_FF STREQUAL "NEWCORR")
775 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
776 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
778 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
779 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
781 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
782 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
785 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
786 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
787 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
791 #=========================================
793 #=========================================
795 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
800 #-----------------------------------------------------------------------------
801 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
802 #-----------------------------------------------------------------------------
803 DD=${CMAKE_SOURCE_DIR}/PARAM
804 export BONDPAR=$DD/bond_AM1_ext_dum.parm
805 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
806 export THETPARPDB=$DD/thetaml_ext.5parm
807 export ROTPARPDB=$DD/scgauss_ext.parm
808 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
809 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
810 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
811 export ELEPAR=$DD/electr_631Gdp_ext.parm
812 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
813 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
814 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
815 export SCPPAR=$DD/scp_ext.parm
816 export PATTERN=$DD/patterns.cart
817 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
819 #-----------------------------------------------------------------------------
820 echo CTEST_FULL_OUTPUT
821 $UNRES_BIN |grep -v GenSide
822 ./csa_energy_check.sh $1
826 # File permissions workaround
828 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
829 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
830 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
836 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
840 if(UNRES_MD_FF STREQUAL "NEWCORR")
842 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
843 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
845 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
846 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
848 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
849 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
851 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
852 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
854 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
855 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
857 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
858 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
860 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
861 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
863 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
864 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
866 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
867 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
869 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
870 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
873 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
874 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
876 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
877 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
879 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
880 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
882 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
883 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
885 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
886 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
888 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
889 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
891 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
892 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
894 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
895 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
897 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
898 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
900 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
901 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
903 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
904 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
906 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
907 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
908 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
911 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_fit_hist.py
912 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
913 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
916 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
917 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
918 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
921 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_plot.py
922 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
923 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
926 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
927 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
929 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
930 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
932 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
933 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
935 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
936 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
938 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
939 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
941 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
942 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
946 #=========================================
947 # test_prota_E0LL2Y.sh
948 #=========================================
950 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
955 #-----------------------------------------------------------------------------
956 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
957 #-----------------------------------------------------------------------------
958 DD=${CMAKE_SOURCE_DIR}/PARAM
959 export BONDPAR=$DD/bond_AM1_ext_dum.parm
960 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
961 export THETPARPDB=$DD/thetaml_ext.5parm
962 export ROTPARPDB=$DD/scgauss_ext.parm
963 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
964 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
965 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
966 export ELEPAR=$DD/electr_631Gdp_ext.parm
967 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
968 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
969 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
970 export SCPPAR=$DD/scp_ext.parm
971 export PATTERN=$DD/patterns.cart
972 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
973 #-----------------------------------------------------------------------------
974 echo CTEST_FULL_OUTPUT
976 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
979 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
980 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
981 MESSAGE (STATUS "LAM MPI library detected")
982 set (boot_lam "-boot")
992 set (mpiexec "mpirun")
995 set (mpiexec "mpiexec")
1000 # File permissions workaround
1002 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1003 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1004 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1007 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1012 #-----------------------------------------------------------------------------
1013 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1014 #-----------------------------------------------------------------------------
1015 DD=${CMAKE_SOURCE_DIR}/PARAM
1016 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1017 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1018 export THETPARPDB=$DD/thetaml_ext.5parm
1019 export ROTPARPDB=$DD/scgauss_ext.parm
1020 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1021 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1022 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1023 export ELEPAR=$DD/electr_631Gdp_ext.parm
1024 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1025 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1026 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1027 export SCPPAR=$DD/scp_ext.parm
1028 export PATTERN=$DD/patterns.cart
1029 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1030 #-----------------------------------------------------------------------------
1031 echo CTEST_FULL_OUTPUT
1032 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1033 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1037 # File permissions workaround
1039 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_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
1046 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
1047 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
1049 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1050 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1052 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1053 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1055 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1056 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1057 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1060 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1061 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1067 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1073 if(NOT UNRES_WITH_MPI)
1075 if(UNRES_MD_FF STREQUAL "GAB")
1076 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1077 endif(UNRES_MD_FF STREQUAL "GAB")
1079 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1080 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1081 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1082 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1083 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1084 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1085 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1086 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1088 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1089 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1090 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1091 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1092 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1093 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1094 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1095 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1096 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1098 else(NOT UNRES_WITH_MPI)
1100 if(UNRES_CSA_FF STREQUAL "4P")
1101 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1102 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1103 endif(UNRES_CSA_FF STREQUAL "4P")
1105 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1106 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1107 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1108 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1110 if(UNRES_MD_FF STREQUAL "GAB")
1111 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1112 endif(UNRES_MD_FF STREQUAL "GAB")
1114 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1115 # no NH in src_MD-M code
1116 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 )
1117 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 )
1118 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1119 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1120 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1121 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 )
1122 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 )
1123 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 )
1124 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 )
1125 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1126 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1127 # no NH in src_MD-M code
1128 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1129 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1130 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1131 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1133 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1134 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1135 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1136 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1137 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1138 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1139 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1140 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1142 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1143 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1144 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1145 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)
1146 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 )
1148 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1150 if(UNRES_MD_FF STREQUAL "NEWCORR")
1151 # no NH in src_MD-M code
1152 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 )
1153 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 )
1154 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1155 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1156 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1157 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 )
1158 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 )
1159 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 )
1160 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 )
1161 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1162 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1163 # no NH in src_MD-M code
1164 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1165 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1166 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1167 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1169 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1170 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1171 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1172 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1173 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1174 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1175 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1176 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1179 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1180 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1181 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1182 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)
1183 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 )
1186 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1188 endif(NOT UNRES_WITH_MPI)