# # Copyright (C) 1999-2004 Liz Potterton, Peter Briggs # # This code is distributed under the terms and conditions of the # CCP4 Program Suite Licence Agreement as a CCP4 Library. # A copy of the CCP4 licence can be obtained by writing to the # CCP4 Secretary, Daresbury Laboratory, Warrington WA4 4AD, UK. # #CCP4i_cvs_Id $Id: aimless.def,v 1.2 2012/05/16 09:22:25 ccb Exp $ #CCP4I VERSION CCP4Interface 0.4 #CCP4I SCRIPT DEF aimless #CCP4I DATE 25/10/97 16:05:30 #CCP4I USER lizp @ [FileJoin [GetEnvPath CCP4I_TOP] tasks pointless.def] CUSTOM_POINTLESS _logical 0 POINTLESS_OPTIONS _logical 1 # true if one file and sorted HKLIN_SORTED _logical 0 CUSTOM_AIMLESS _logical 0 CUSTOM_OUTPUT _logical 0 MULTI_RUNS _logical 0 HTML_LOG _logical 1 # refine or onlymerge REFINE _logical 1 RUN_POINTLESS _logical 1 INPUT_FILES _list_of_text "" OUTPUT_FILES _list_of_text "" HKLIN _MTZ_file "" DIR_HKLIN _default_dirs "" HKLOUT _MTZ_file "" DIR_HKLOUT _default_dirs "" N_SCALA_HKLOUT _positiveint 0 SCALA_HKLOUT,0 _MTZ_file "" DIR_SCALA_HKLOUT,0 _default_dirs "" LABOUT_LABEL _text "" ANOMALOUS _logical 0 INSCALE _logical 1 RESTORE_FILE _scala_file "" DIR_RESTORE_FILE _default_dirs TEMPORARY INITIAL_ANALYSE _logical 0 HKLIN_SCALE _logical 0 HKLIN_FRACTIONCALC _logical 0 HKLIN_IPR _logical 0 HKLIN_XDET _logical 0 HKLIN_ROT _logical 0 TITLE _title_text "" AIMLESS_USE_HKLREF _logical 0 EXCLUDE_ANY _logical 0 EXCLUDE_BATCH _logical 0 N_EXCLUDE_BATCH _positiveint 1 EXCLUDE_BATCH_DEFINE,0 _pointless_batch_define RANGE EXCLUDE_BATCH_LIST,0 _list_of_int "" EXCLUDE_BATCH_FIRST,0 _int "" EXCLUDE_BATCH_LAST,0 _int "" EXCLUDE_BATCH_SERIES,0 _int "" EXCLUDE_BATCH_DEFINE,1 _pointless_batch_define RANGE EXCLUDE_BATCH_LIST,1 _list_of_int "" EXCLUDE_BATCH_FIRST,1 _int "" EXCLUDE_BATCH_LAST,1 _int "" EXCLUDE_BATCH_SERIES,1 _int "" EXCLUDE_RESOLUTION _logical 0 EXCLUDE_RESOLUTION_MIN _positivereal "" EXCLUDE_RESOLUTION_MAX _positivereal "" FILE_RESOLUTION_MIN,0 _positivereal "" FILE_RESOLUTION_MAX,0 _positivereal "" #EXCLUDE_DATASET _logical 0 #N_EXCLUDE_DATASETS _positiveint 1 # INTEGRATED, PROFILE, COMBINE IS_SET _logical 0 IS_MODE _scala_is_mode COMBINE IS_COMBINE_IMIDSET _logical 0 IS_COMBINE_IMID _positivereal 0.0 IS_COMBINE_POWERSET _logical 0 IS_COMBINE_POWER _positivereal 3.0 # partials IS_PARTIALS _logical 0 IS_PARTIALS_MINFRAC _positivereal "" IS_CHECK _logical 1 IS_TEST _logical 1 IS_TEST_MIN _positivereal 0.95 IS_TEST_MAX _positivereal 1.05 IS_CORRECT _logical 0 IS_CORRECT_LIMIT _positivereal "" IS_GAP _logical 0 ANOMALOUS_ON _logical 0 IF_ANOMALOUS_MATCH _logical 0 ANOMALOUS_MATCH _scala_anomalous_match INVERT ANOMALOUS_MATCH_SYM _text "" ANOMALOUS_PHIDIF _positivereal "" NRUNS _positiveint 1 RUN_SET _logical 0 RUN_DEFS,0 _positiveint 1 RUN_MODE,0 _scala_run_mode BATCHRANGE # run batch range RUN_IMIN,0 _positiveint "" RUN_IMAX,0 _positiveint "" # run resolution range RUN_RMIN,0 _positivereal "" RUN_RMAX,0 _positivereal "" RUN_MENU_0 _menu "" RUN_MENU_0_ALIAS _menu "" RUN_MENU _menu "" RUN_MENU_ALIAS _menu "" # false for onlymerge SHOW_SCALE_MODEL _logical 1 NSCALES _positiveint 1 # true to write SCALES command, else leave as default SCALES_SPEC,0 _logical 1 SCALES_RUN,0 _scala_scales_run "all runs" SCALES_MODE,0 _scala_scales_mode DEFAULT SCALES_BFACTOR,0 _scala_bfactor "no" SCALES_BROTATION,0 _scala_brotation NO_TIME SCALES_BFACTOR_TIME,0 _positiveint "" SCALES_ROTATION,0 _scala_rotation SPACING SCALES_ROTATION_ROT,0 _positiveint "5" SECONDARY_LMAX,0 _positiveint 4 SURFACE_LMAX,0 _positiveint 4 SURFACE_POLE,0 _text "" SCALES_SPEC,1 _logical 1 SCALES_RUN,1 _scala_scales_run "all runs" SCALES_MODE,1 _scala_scales_mode DEFAULT SCALES_BFACTOR,1 _scala_bfactor ON SCALES_BROTATION,1 _scala_brotation "BROTATION SPACING" SCALES_BFACTOR_TIME,1 _positiveint 20 SCALES_ROTATION,1 _scala_rotation SPACING SCALES_ROTATION_ROT,1 _positiveint "5" SECONDARY_LMAX,1 _positiveint 4 SURFACE_LMAX,1 _positiveint 4 SURFACE_POLE,1 _text "" SHOW_BFACTOR,0 _logical 0 SHOW_BFACTOR,1 _logical 0 TIE_ROTATION _logical 0 TIE_ROTATION_SD _positivereal "" TIE_SURFACE _logical 0 TIE_SURFACE_SD _positivereal 0.001 TIE_BFACTOR _logical 0 TIE_BFACTOR_SD _positivereal "10.0" TIE_ZEROB _logical 0 TIE_ZEROB_SD _positivereal "10.0" REFINE_OPTIONS _logical 0 CYCLES_FLAG _logical 0 CYCLES _positiveint 10 SELECT _logical 0 SELECT_IOVSDMIN _real 3.0 SELECT2 _logical 0 SELECT_EMIN _real 1.0 REJECT_SCALE _logical 0 REJECT_SDMAX _positivereal 6.0 REJECT_SDMAX2 _positivereal 6.0 # COMBINE or SEPARATE to compare across multiple datasets # true for COMBINE, false for SEPERATE REJECT_COMBINE _logical 1 MERGE_REJECT _logical 0 MERGE_REJECT_SDMAX _positivereal 6.0 MERGE_REJECT_SDMAX2 _positivereal 6.0 # true for COMBINE, false for SEPERATE MERGE_REJECT_COMBINE _logical 1 MERGE_REJECT_ALL _positivereal 8.0 REJECT_EMAX _logical 0 REJECT_EMAX_EMAX _positivereal 10.0 OUTPUT _logical 1 OUTPUT_TYPE _scala_output MERGED OUTPUT_TYPE_KEY _text "MERGED" #OUTPUT_REDUCED _logical 0 OUTPUT_SCALEPACK_TYPE _scala_output NONE OUTPUT_SCALEPACK_TYPE_KEY _text "" SD_CORRECT _logical 0 SD_REFINE _logical 1 SD_SAME _scala_sd_same "individual" SD_FIXSDB _logical 0 SD_DAMP_SET _logical 0 SD_DAMP _positivereal 0.05 SD_TIE_SDB _logical 1 SD_TIE_SDB_TARGET _real 0.0 SD_TIE_SDB_SD _positivereal 20.0 NSDS _positiveint 0 # run list SD_RUNS,0 _scala_scales_run "all runs" # full, partial SD_APPLY,0 _scala_sd_apply "all" SD_APPLY,1 _scala_sd_apply "all" SD_FAC,0 _real "" SD_B,0 _real "" SD_ADD,0 _real "" SHOW_TRUNCATE _logical 1 RUN_TRUNCATE _logical 1 APPLY_TRUNCATE _text WILSON CONTENTS_MODE _text NRES CONTENTS_NRES _positiveint "" FALLOFF _logical 1 EXCLUDE_INTENSITIES _logical 1 RUN_CAD _logical 1 # DATASET || USER COLUMN_ID_TYPE _scala_truncate_id DATASET TRUNCATE_PROG _scala_truncate_prog CTRUNCATE OUTPUT_I _logical 1 RUN_PATTERSON _logical 0 UNMERGED_TOGETHER _logical 0 # number of datasets in each file N_FILE_DATASETS,0 _positiveint 0 # true if multiple datasets in each file MULTIDATASETS,0 _logical 0 MULTIDATASETS,1 _logical 0 MULTIDATASETSOUT,0 _logical 0 MULTIDATASETSOUT,1 _logical 0 DATASETS_IN _list "" DATASETS_OUT _list "" LABELS_OUT _list "" ALLOW_DNAME_EDIT _logical 1 ALLOW_SAME_DNAME _logical 1 # Lists of names from input file (may be multiple datasets in file) FILE_PNAME,0 _text "" FILE_XNAME,0 _text "" FILE_DNAME,0 _text "" FILE_PNAME,1 _text "" FILE_XNAME,1 _text "" FILE_DNAME,1 _text "" ACCEPT_OVERLOADS _logical 0 ACCEPT_PKRATIO _logical 0 ACCEPT_BGGRADIENT _logical 0 ACCEPT_EDGE _logical 0 PKRATIO _positivereal 3.5 BGGRADIENT _positivereal 0.03 @ [FileJoin [GetEnvPath CCP4I_TOP] tasks uniqueify.def] # Over-ride the value set in uniqueify.def UNIQUEIFY _logical 0