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 ${UNRES_MDM_PP_SRC} dfa.F )
174 #================================================
175 # Set compiler flags for different sourcefiles
176 #================================================
177 if (Fortran_COMPILER_NAME STREQUAL "ifort")
178 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
179 # set(FFLAGS1 "-w -g -d2 -CA -CB" )
180 # set(FFLAGS2 "-w -g -00 ")
181 set(FFLAGS3 "-w -ipo -mcmodel=medium -shared-intel" )
182 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
183 set(FFLAGS0 "-std=legacy -I. -mcmodel=medium" )
184 # set(FFLAGS1 "-std=legacy -g -I. " )
185 # set(FFLAGS2 "-std=legacy -I. ")
186 set(FFLAGS3 "-std=legacy -I. -mcmodel=medium" )
187 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
188 set(FFLAGS0 "-mcmodel=medium -Mlarge_arrays -I. " )
189 set(FFLAGS3 "-mcmodel=medium -Mlarge_arrays -I. " )
190 elseif (Fortran_COMPILER_NAME STREQUAL "ftn")
191 set(FFLAGS0 "-ip -w -mcmodel=medium -shared-intel" )
192 set(FFLAGS3 "-ip -w -mcmodel=medium -shared-intel" )
194 set(FFLAGS0 "-I. -mcmodel=medium" )
195 set(FFLAGS3 "-I. -mcmodel=medium" )
196 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
199 # Add MPI compiler flags
201 if (NOT MPI_Fortran_INCLUDE_PATH STREQUAL "")
202 set(FFLAGS0 "${FFLAGS0} -I${MPI_Fortran_INCLUDE_PATH}")
203 # set(FFLAGS1 "${FFLAGS1} -I${MPI_Fortran_INCLUDE_PATH}")
204 # set(FFLAGS2 "${FFLAGS2} -I${MPI_Fortran_INCLUDE_PATH}")
205 set(FFLAGS3 "${FFLAGS3} -I${MPI_Fortran_INCLUDE_PATH}")
207 endif(UNRES_WITH_MPI)
209 set_property(SOURCE ${UNRES_MDM_SRC0} APPEND PROPERTY COMPILE_FLAGS ${FFLAGS0} )
210 #set_property(SOURCE ${UNRES_MD_SRC1} PROPERTY COMPILE_FLAGS ${FFLAGS1} )
211 #set_property(SOURCE ${UNRES_MD_SRC2} PROPERTY COMPILE_FLAGS ${FFLAGS2} )
212 set_property(SOURCE ${UNRES_MDM_SRC3} PROPERTY COMPILE_FLAGS ${FFLAGS3} )
214 #=========================================
215 # Settings for GAB force field
216 #=========================================
217 if(UNRES_MD_FF STREQUAL "GAB" )
218 # set preprocesor flags
219 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC" )
221 #=========================================
222 # Settings for E0LL2Y force field
223 #=========================================
224 elseif(UNRES_MD_FF STREQUAL "E0LL2Y")
225 # set preprocesor flags
226 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0" )
227 elseif(UNRES_MD_FF STREQUAL "4P")
228 set(CPPFLAGS "UNRES -DISNAN -DSPLITELE -DLANG0 -DCRYST_BOND -DCRYST_THETA -DCRYST_SC -DSCCORPDB" )
229 elseif(UNRES_MD_FF STREQUAL "NEWCORR")
230 set(CPPFLAGS "PROCOR -DUNRES -DISNAN -DSPLITELE -DLANG0 -DNEWCORR -DCORRCD" )
231 endif(UNRES_MD_FF STREQUAL "GAB")
234 set(CPPFLAGS "${CPPFLAGS} -DDFA")
238 #=========================================
239 # System specific flags
240 #=========================================
241 if(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
242 set(CPPFLAGS "${CPPFLAGS} -DLINUX")
243 endif(${CMAKE_SYSTEM_NAME} MATCHES "Linux")
246 #=========================================
247 # Compiler specific flags
248 #=========================================
250 if (Fortran_COMPILER_NAME STREQUAL "ifort")
251 # Add ifort preprocessor flags
252 set(CPPFLAGS "${CPPFLAGS} -DPGI")
253 elseif (Fortran_COMPILER_NAME STREQUAL "f95")
254 # Add new gfortran flags
255 set(CPPFLAGS "${CPPFLAGS} -DG77")
256 elseif (Fortran_COMPILER_NAME STREQUAL "gfortran")
257 # Add old gfortran flags
258 set(CPPFLAGS "${CPPFLAGS} -DG77")
259 elseif (Fortran_COMPILER_NAME STREQUAL "pgf90")
260 set(CPPFLAGS "${CPPFLAGS} -DPGI")
261 FILE(COPY ${CMAKE_SOURCE_DIR}/source/lib/isnan_pgi.f DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
262 list(APPEND UNRES_MDM_SRC0 ${CMAKE_CURRENT_BINARY_DIR}/isnan_pgi.f)
263 endif (Fortran_COMPILER_NAME STREQUAL "ifort")
266 #=========================================
267 # Add MPI preprocessor flags
268 #=========================================
270 set(CPPFLAGS "${CPPFLAGS} -DMP -DMPI")
271 endif(UNRES_WITH_MPI)
274 #=========================================
275 # add 64-bit specific preprocessor flags
276 #=========================================
277 if (architektura STREQUAL "64")
278 set(CPPFLAGS "${CPPFLAGS} -DAMD64")
279 endif (architektura STREQUAL "64")
283 # Apply preprocesor flags to *.F files
284 set_property(SOURCE ${UNRES_MDM_PP_SRC} PROPERTY COMPILE_DEFINITIONS ${CPPFLAGS} )
286 # Apply preprocesor flags to proc_proc.c
287 #set_property(SOURCE proc_proc.c PROPERTY COMPILE_DEFINITIONS "SGI" )
290 #========================================
291 # Setting binary name
292 #========================================
296 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}_DFA.exe")
298 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_MPI_${UNRES_MD_FF}.exe")
302 set(UNRES_BIN "unresMD-mult_${Fortran_COMPILER_NAME}_single_${UNRES_MD_FF}.exe")
303 endif(UNRES_WITH_MPI)
305 #=========================================
306 # cinfo.f workaround for cmake
307 #=========================================
308 # get the current date
311 set(CINFO "${CMAKE_CURRENT_BINARY_DIR}/cinfo.f")
313 "C CMake generated file
315 include 'COMMON.IOUNITS'
316 write(iout,*)'++++ Compile info ++++'
317 write(iout,*)'Version ${UNRES_MAJOR}.${UNRES_MINOR} build ${UNRES_PATCH}'
320 CINFO_FORMAT(${CINFO} "Compiled" "${DATE}" )
321 CINFO_FORMAT(${CINFO} "Compiled by" "$ENV{USER}@$ENV{HOST}" )
322 CINFO_FORMAT(${CINFO} "OS name:" "${CMAKE_SYSTEM_NAME}" )
323 CINFO_FORMAT(${CINFO} "OS release:" "${CMAKE_SYSTEM}" )
324 CINFO_FORMAT(${CINFO} "Fortran Compiler:" "${CMAKE_Fortran_COMPILER}" )
325 CINFO_FORMAT(${CINFO} "MD Force field:" "${UNRES_MD_FF}" )
326 CINFO_FORMAT(${CINFO} "CPPFLAGS =" "${CPPFLAGS}")
329 " write(iout,*)'++++ End of compile info ++++'
335 set_property(SOURCE ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f PROPERTY COMPILE_FLAGS "${FFLAGS0} -I${CMAKE_CURRENT_SOURCE_DIR}")
337 #=========================================
338 # Set full unres MD-M sources
339 #=========================================
340 set(UNRES_MDM_SRCS ${UNRES_MDM_SRC0} ${UNRES_MDM_SRC3} ${CMAKE_CURRENT_BINARY_DIR}/cinfo.f )
342 #=========================================
344 #=========================================
345 add_executable(UNRES_BIN-MD-M ${UNRES_MDM_SRCS} )
346 set_target_properties(UNRES_BIN-MD-M PROPERTIES OUTPUT_NAME ${UNRES_BIN})
347 set_property(TARGET UNRES_BIN-MD-M PROPERTY RUNTIME_OUTPUT_DIRECTORY ${CMAKE_BINARY_DIR}/bin )
348 #add_dependencies (${UNRES_BIN} ${UNRES_XDRFLIB})
350 #=========================================
352 #=========================================
353 # link MPI library (libmpich.a)
355 target_link_libraries( UNRES_BIN-MD-M ${MPI_Fortran_LIBRARIES} )
356 endif(UNRES_WITH_MPI)
358 #message("UNRES_XDRFLIB=${UNRES_XDRFLIB}")
359 target_link_libraries( UNRES_BIN-MD-M xdrf )
361 #=========================================
363 #=========================================
364 install(TARGETS UNRES_BIN-MD-M DESTINATION ${CMAKE_INSTALL_PREFIX}/unres/MD)
366 #=========================================
368 #=========================================
370 #=========================================
371 # Generate data test files
372 #=========================================
374 #=========================================
376 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
380 #-----------------------------------------------------------------------------
381 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
382 #-----------------------------------------------------------------------------
383 DD=${CMAKE_SOURCE_DIR}/PARAM
384 export BONDPAR=$DD/bond.parm
385 export THETPAR=$DD/thetaml.5parm
386 export ROTPAR=$DD/scgauss.parm
387 export TORPAR=$DD/torsion_631Gdp.parm
388 export TORDPAR=$DD/torsion_double_631Gdp.parm
389 export ELEPAR=$DD/electr_631Gdp.parm
390 export SIDEPAR=$DD/sc_GB_opt.1gab_3S_qclass5no310-shan2-sc-16-10-8k
391 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
392 export SCPPAR=$DD/scp.parm
393 export SCCORPAR=$DD/sccor_pdb_shelly.dat
394 export PATTERN=$DD/patterns.cart
395 #-----------------------------------------------------------------------------
400 # File permissions workaround
402 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_single_ala.sh
403 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
404 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
409 #=========================================
411 #=========================================
413 file(WRITE ${CMAKE_CURRENT_BINARY_DIR}/ala10.inp
415 SEED=-1111333 MD ONE_LETTER rescale_mode=2
416 nstep=15000 ntwe=100 ntwx=1000 dt=0.1 lang=0 tbf t_bath=300 damax=1.0 &
417 reset_moment=1000 reset_vel=1000
418 WLONG=1.35279 WSCP=1.59304 WELEC=0.71534 WBOND=1.00000 WANG=1.13873 &
419 WSCLOC=0.16258 WTOR=1.98599 WTORD=1.57069 WCORRH=0.42887 WCORR5=0.00000 &
420 WCORR6=0.00000 WEL_LOC=0.16036 WTURN3=1.68722 WTURN4=0.66230 WTURN6=0.00000 &
421 WVDWPP=0.11371 WHPB=1.00000 &
422 CUTOFF=7.00000 WCORR4=0.00000
427 90.0000 90.0000 90.0000 90.000 90.000 90.000 90.000 90.000
429 180.0000 180.0000 180.0000 180.000 180.000 180.000 180.000 180.000
431 110.0000 110.0000 110.0000 100.000 110.000 100.000 110.000 110.000
433 -120.0000 -120.0000 -120.000 -120.000 -120.000 -120.000 -120.000 -120.000
437 if(UNRES_CSA_FF STREQUAL "4P")
439 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_4P.inp
440 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
442 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.inp
443 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
445 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local_4P.CSA.native.int
446 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
449 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
450 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
451 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
455 #=========================================
457 #=========================================
459 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
464 #-----------------------------------------------------------------------------
465 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
466 #-----------------------------------------------------------------------------
467 DD=${CMAKE_SOURCE_DIR}/PARAM
468 export BONDPAR=$DD/bond.parm
469 export THETPAR=$DD/thetaml.5parm
470 export ROTPAR=$DD/scgauss.parm
471 export TORPAR=$DD/torsion_631Gdp.parm
472 export TORDPAR=$DD/torsion_double_631Gdp.parm
473 export ELEPAR=$DD/electr_631Gdp.parm
474 export SIDEPAR=$DD/sc_GB_opt.4P5_iter33_3r
475 export FOURIER=$DD/fourier_opt.parm.1igd_hc_iter3_3
476 #export SCCORPAR=$DD/rotcorr_AM1.parm
477 export SCCORPAR=$DD/sccor_am1_pawel.dat
478 export SCPPAR=$DD/scp.parm
479 export PATTERN=$DD/patterns.cart
481 #-----------------------------------------------------------------------------
482 echo CTEST_FULL_OUTPUT
484 ./csa_energy_check.sh $1
488 # File permissions workaround
490 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_4P.sh
491 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
492 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
494 endif(UNRES_CSA_FF STREQUAL "4P")
496 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
498 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa.inp
499 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
501 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.inp
502 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
504 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
505 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
508 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/csa_energy_check.sh
509 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
510 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
514 #=========================================
516 #=========================================
518 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
523 #-----------------------------------------------------------------------------
524 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
525 #-----------------------------------------------------------------------------
526 DD=${CMAKE_SOURCE_DIR}/PARAM
527 export BONDPAR=$DD/bond_AM1_ext_dum.parm
528 export THETPAR=$DD/theta_abinitio_old_ext.parm
529 export THETPARPDB=$DD/thetaml_ext.5parm
530 export ROTPARPDB=$DD/scgauss_ext.parm
531 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
532 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
533 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
534 export ELEPAR=$DD/electr_631Gdp_ext.parm
535 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
536 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
537 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
538 export SCPPAR=$DD/scp_ext.parm
539 export PATTERN=$DD/patterns.cart
540 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
542 #-----------------------------------------------------------------------------
543 echo CTEST_FULL_OUTPUT
544 $UNRES_BIN |grep -v GenSide
545 ./csa_energy_check.sh $1
549 # File permissions workaround
551 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
552 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
553 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
555 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
559 if(UNRES_MD_FF STREQUAL "E0LL2Y")
561 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
562 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
564 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
565 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
567 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_ENE_m.inp
568 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
570 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_MIN_CART.inp
571 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
573 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_micro.inp
574 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
576 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_INT.inp
577 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
579 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_MIN_REGULAR_INT.inp
580 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
582 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_B.inp
583 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
585 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_L.inp
586 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
588 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_NH.inp
589 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
592 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
593 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
595 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y_remd.inp
596 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
598 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0_min.inp
599 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
601 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
602 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
604 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
605 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
607 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
608 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
610 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ber.inp
611 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
613 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-ene.inp
614 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
616 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-lang.inp
617 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
619 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-micro.inp
620 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
622 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-min.inp
623 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
625 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
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_fit_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_hist.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/matplotlib_plot.py
641 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
642 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
645 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
646 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
648 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_CHECKGRAD.inp
649 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
651 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1DKZcut-checkgrad.inp
652 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
654 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
655 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*" )
658 #=========================================
659 # test_prota_E0LL2Y.sh
660 #=========================================
662 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
667 #-----------------------------------------------------------------------------
668 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
669 #-----------------------------------------------------------------------------
670 DD=${CMAKE_SOURCE_DIR}/PARAM
671 export BONDPAR=$DD/bond_AM1_ext_dum.parm
672 export THETPAR=$DD/theta_abinitio_old_ext.parm
673 export THETPARPDB=$DD/thetaml_ext.5parm
674 export ROTPARPDB=$DD/scgauss_ext.parm
675 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
676 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
677 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
678 export ELEPAR=$DD/electr_631Gdp_ext.parm
679 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
680 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
681 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
682 export SCPPAR=$DD/scp_ext.parm
683 export PATTERN=$DD/patterns.cart
684 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
685 #-----------------------------------------------------------------------------
686 echo CTEST_FULL_OUTPUT
688 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
691 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
692 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
693 MESSAGE (STATUS "LAM MPI library detected")
694 set (boot_lam "-boot")
704 set (mpiexec "mpirun")
707 set (mpiexec "mpiexec")
712 # File permissions workaround
714 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
715 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
716 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
719 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
724 #-----------------------------------------------------------------------------
725 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
726 #-----------------------------------------------------------------------------
727 DD=${CMAKE_SOURCE_DIR}/PARAM
728 export BONDPAR=$DD/bond_AM1_ext_dum.parm
729 export THETPAR=$DD/theta_abinitio_old_ext.parm
730 export THETPARPDB=$DD/thetaml_ext.5parm
731 export ROTPARPDB=$DD/scgauss_ext.parm
732 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
733 export TORPAR=$DD/torsion_631Gdp_old_ext.parm
734 export TORDPAR=$DD/torsion_double_631Gdp_old_ext.parm
735 export ELEPAR=$DD/electr_631Gdp_ext.parm
736 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
737 export FOURIER=$DD/fourier_opt_ext.parm.1igd_hc_iter3_3
738 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
739 export SCPPAR=$DD/scp_ext.parm
740 export PATTERN=$DD/patterns.cart
741 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
742 #-----------------------------------------------------------------------------
743 echo CTEST_FULL_OUTPUT
744 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
745 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
749 # File permissions workaround
751 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
752 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
753 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
757 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa
758 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
760 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
761 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
763 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
764 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
767 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
768 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
769 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
775 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
778 if(UNRES_CSA_FF STREQUAL "NEWCORR")
780 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa.inp
781 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
783 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_csa_local.inp
784 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
786 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1l2y_csa_local.CSA.native.int
787 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
790 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/csa_energy_check.sh
791 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
792 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
796 #=========================================
798 #=========================================
800 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
805 #-----------------------------------------------------------------------------
806 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
807 #-----------------------------------------------------------------------------
808 DD=${CMAKE_SOURCE_DIR}/PARAM
809 export BONDPAR=$DD/bond_AM1_ext_dum.parm
810 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
811 export THETPARPDB=$DD/thetaml_ext.5parm
812 export ROTPARPDB=$DD/scgauss_ext.parm
813 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
814 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
815 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
816 export ELEPAR=$DD/electr_631Gdp_ext.parm
817 export SIDEPAR=$DD/scinter_GB_ext_lip.parm
818 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
819 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
820 export SCPPAR=$DD/scp_ext.parm
821 export PATTERN=$DD/patterns.cart
822 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
824 #-----------------------------------------------------------------------------
825 echo CTEST_FULL_OUTPUT
826 $UNRES_BIN |grep -v GenSide
827 ./csa_energy_check.sh $1
831 # File permissions workaround
833 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_csa_E0LL2Y.sh
834 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
835 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
841 endif(UNRES_CSA_FF STREQUAL "NEWCORR")
845 if(UNRES_MD_FF STREQUAL "NEWCORR")
847 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota.pdb
848 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
850 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres.pdb
851 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
853 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_ENE_m.inp
854 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
856 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_MIN_CART.inp
857 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
859 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_micro.inp
860 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
862 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_INT.inp
863 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
865 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1l2y_MIN_REGULAR_INT.inp
866 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
868 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_B.inp
869 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
871 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_L.inp
872 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
874 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_NH.inp
875 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
878 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1L2Y.pdb
879 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
881 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1L2Y_remd.inp
882 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
884 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1ei0_min.inp
885 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
887 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1ei0.pdb
888 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
890 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut.pdb
891 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
893 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/1dkz_cut_unres.pdb
894 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
896 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ber.inp
897 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
899 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-ene.inp
900 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
902 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-lang.inp
903 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
905 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-micro.inp
906 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
908 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-min.inp
909 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
911 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_unres_energy_check_mult.sh
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_fit_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_hist.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/matplotlib_plot.py
927 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
928 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
931 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
932 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
934 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/prota_CHECKGRAD.inp
935 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
937 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/1DKZcut-checkgrad.inp
938 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
940 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
941 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.pdb" )
943 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/homology_mult/
944 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} FILES_MATCHING PATTERN "*.sco" )
946 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/newcorr/Ts866_checkgrad_full.inp
947 DESTINATION ${CMAKE_CURRENT_BINARY_DIR} )
951 #=========================================
952 # test_prota_E0LL2Y.sh
953 #=========================================
955 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
960 #-----------------------------------------------------------------------------
961 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
962 #-----------------------------------------------------------------------------
963 DD=${CMAKE_SOURCE_DIR}/PARAM
964 export BONDPAR=$DD/bond_AM1_ext_dum.parm
965 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
966 export THETPARPDB=$DD/thetaml_ext.5parm
967 export ROTPARPDB=$DD/scgauss_ext.parm
968 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
969 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
970 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
971 export ELEPAR=$DD/electr_631Gdp_ext.parm
972 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
973 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
974 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
975 export SCPPAR=$DD/scp_ext.parm
976 export PATTERN=$DD/patterns.cart
977 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
978 #-----------------------------------------------------------------------------
979 echo CTEST_FULL_OUTPUT
981 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
984 # MESSAGE (STATUS "${MPI_Fortran_LIBRARIES}")
985 if ("${MPI_Fortran_LIBRARIES}" MATCHES "lam")
986 MESSAGE (STATUS "LAM MPI library detected")
987 set (boot_lam "-boot")
997 set (mpiexec "mpirun")
1000 set (mpiexec "mpiexec")
1005 # File permissions workaround
1007 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_prota_E0LL2Y.sh
1008 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1009 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1012 FILE(WRITE ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1017 #-----------------------------------------------------------------------------
1018 UNRES_BIN=${CMAKE_BINARY_DIR}/bin/${UNRES_BIN}
1019 #-----------------------------------------------------------------------------
1020 DD=${CMAKE_SOURCE_DIR}/PARAM
1021 export BONDPAR=$DD/bond_AM1_ext_dum.parm
1022 export THETPAR=$DD/theta_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1023 export THETPARPDB=$DD/thetaml_ext.5parm
1024 export ROTPARPDB=$DD/scgauss_ext.parm
1025 export ROTPAR=$DD/rotamers_AM1_aura_ext.10022007.parm
1026 export TORPAR=$DD/torsion_abinitio.parm-2d-all-DL-03-02-2cos
1027 export TORDPAR=$DD/pot_tord_G631_DIL_ext.parm
1028 export ELEPAR=$DD/electr_631Gdp_ext.parm
1029 export SIDEPAR=$DD//scinter_GB_ext_lip.parm
1030 export FOURIER=$DD/fourier_opt.parm.OPT_TRP1_FSD_Villin_E0L_QHK_N9L_LX7_BDD_I18
1031 export SCCORPAR=$DD/sccor_am1_pawel_ext.dat
1032 export SCPPAR=$DD/scp_ext.parm
1033 export PATTERN=$DD/patterns.cart
1034 export LIPTRANPAR=$DD/Lip_tran_initial_ext.parm
1035 #-----------------------------------------------------------------------------
1036 echo CTEST_FULL_OUTPUT
1037 ${mpiexec} ${boot_lam} ${np} $3 $UNRES_BIN | grep -v traj1file
1038 ./prota_unres_energy_check_mult.sh $1 ${UNRES_BIN}
1042 # File permissions workaround
1044 FILE( COPY ${CMAKE_CURRENT_BINARY_DIR}/scripts/test_mpi_E0LL2Y.sh
1045 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}
1046 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1051 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1052 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.sco" )
1054 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1055 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.pdb" )
1057 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa/
1058 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*.dat" )
1060 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/checkgrad.awk
1061 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1063 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/matplotlib_hist.py
1064 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa )
1066 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/prota_unres_energy_check_mult.sh
1067 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1068 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE
1071 FILE(COPY ${CMAKE_SOURCE_DIR}/ctest/dfa_newcorr/
1072 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa FILES_MATCHING PATTERN "*" )
1075 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1081 if(NOT UNRES_WITH_MPI)
1083 if(UNRES_MD_FF STREQUAL "GAB")
1084 add_test(NAME UNRES_M_MD_Ala10 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1085 endif(UNRES_MD_FF STREQUAL "GAB")
1087 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1088 add_test(NAME UNRES_M_ENE_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_ENE_m 1 )
1089 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1090 add_test(NAME UNRES_M_MIN_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_MIN_CART 1 )
1091 add_test(NAME UNRES_M_MIN_INT COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_INT 1 )
1092 add_test(NAME UNRES_M_REGULAR COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_MIN_REGULAR_INT 1 )
1093 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1l2y_micro 1 )
1094 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_L 1 )
1096 # add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_NH 1 )
1097 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1L2Y_B 1 )
1098 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ene 1 )
1099 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-checkgrad 1 )
1100 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-min 1 )
1101 add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-micro 1 )
1102 add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-ber 1 )
1103 add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh 1DKZcut-lang 1 )
1104 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1106 else(NOT UNRES_WITH_MPI)
1108 if(UNRES_CSA_FF STREQUAL "4P")
1109 add_test(NAME UNRES_CSA_global COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_4P )
1110 add_test(NAME UNRES_CSA_local COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_4P.sh 1l2y_csa_local_4P )
1111 endif(UNRES_CSA_FF STREQUAL "4P")
1113 if(UNRES_CSA_FF STREQUAL "E0LL2Y")
1114 # add_test(NAME UNRES_CSA_global_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa )
1115 # add_test(NAME UNRES_CSA_local_E0LL2Y COMMAND ${mpiexec} ${boot_lam} ${np} 4 ${CMAKE_CURRENT_BINARY_DIR}/test_csa_E0LL2Y.sh 1l2y_csa_local )
1116 endif(UNRES_CSA_FF STREQUAL "E0LL2Y")
1118 if(UNRES_MD_FF STREQUAL "GAB")
1119 add_test(NAME UNRES_M_MD_MPI_Ala10 COMMAND ${mpiexec} ${boot_lam} ${CMAKE_CURRENT_BINARY_DIR}/test_single_ala.sh )
1120 endif(UNRES_MD_FF STREQUAL "GAB")
1122 if(UNRES_MD_FF STREQUAL "E0LL2Y")
1123 # no NH in src_MD-M code
1124 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 )
1125 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 )
1126 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1127 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1128 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1129 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 )
1130 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 )
1131 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 )
1132 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 )
1133 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1134 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1135 # no NH in src_MD-M code
1136 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1137 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1138 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1139 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1141 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1142 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1143 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1144 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1145 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1146 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1147 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1148 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1150 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1151 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1152 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1153 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)
1154 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 )
1156 endif(UNRES_MD_FF STREQUAL "E0LL2Y")
1158 if(UNRES_MD_FF STREQUAL "NEWCORR")
1159 # no NH in src_MD-M code
1160 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 )
1161 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 )
1162 add_test(NAME UNRES_M_CHECKGRAD_prota COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh prota_CHECKGRAD 2 2 )
1163 add_test(NAME UNRES_M_CHECKGRAD1_prota COMMAND ${mpiexec} ${boot_lam} ${np} 1 ${CMAKE_CURRENT_BINARY_DIR}/test_prota_E0LL2Y.sh prota_CHECKGRAD 1 )
1164 add_test(NAME UNRES_M_CHECKGRAD_homology COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh Ts866_checkgrad_full 2 2 )
1165 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 )
1166 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 )
1167 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 )
1168 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 )
1169 add_test(NAME UNRES_M_MD_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1l2y_micro 2 2 )
1170 add_test(NAME UNRES_M_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_L 2 2 )
1171 # no NH in src_MD-M code
1172 ## add_test(NAME UNRES_M_NoseHoover COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_NH 2 2 )
1173 add_test(NAME UNRES_M_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_B 2 2 )
1174 add_test(NAME UNRES_M_remd COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1L2Y_remd 1 8 )
1175 add_test(NAME UNRES_M_ss_static_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1ei0_min 1 2 )
1177 add_test(NAME UNRES_M_multi_ene COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 2 2 )
1178 add_test(NAME UNRES_M_multi_ene1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ene 1 1 )
1179 add_test(NAME UNRES_M_multi_checkgrad COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 2 2 )
1180 add_test(NAME UNRES_M_multi_checkgrad1 COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-checkgrad 1 1 )
1181 add_test(NAME UNRES_M_multi_min COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-min 2 2 )
1182 # add_test(NAME UNRES_M_multi_microcanonical COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-micro 2 2 )
1183 # add_test(NAME UNRES_M_multi_Berendsen COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-ber 2 2 )
1184 # add_test(NAME UNRES_M_multi_Langevin COMMAND sh ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh 1DKZcut-lang 2 2 )
1187 FILE(COPY ${CMAKE_CURRENT_BINARY_DIR}/test_mpi_E0LL2Y.sh
1188 DESTINATION ${CMAKE_CURRENT_BINARY_DIR}/dfa
1189 FILE_PERMISSIONS OWNER_READ OWNER_WRITE OWNER_EXECUTE GROUP_READ GROUP_EXECUTE WORLD_READ WORLD_EXECUTE )
1190 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)
1191 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 )
1194 endif(UNRES_MD_FF STREQUAL "NEWCORR")
1196 endif(NOT UNRES_WITH_MPI)