# # 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 $Id$ # Utils for various interfaces to sftools - the selection tools #--------------------------------------------------------------------- proc sftools_utils_run { arrayname } { #--------------------------------------------------------------------- upvar #0 $arrayname array # Make sure resolution max/min are the right (ie. wrong) way round if { $array(N_SELECT_CRITERIA) >= 0 } { set array(SELECT_MODE,1) [GetValue $arrayname SELECT_MODE1,1] for { set n 1 } { $n <= $array(N_SELECT_CRITERIA) } { incr n } { if { [StringSame [GetValue $arrayname SELECT_CRITERIA,$n] RESO ] } { switch [GetValue $arrayname SELECT_RESO_MODE,$n] \ RANGE { if { ![IfSet $array(SELECT_RESO_MAX,$n)] } { set array(SELECT_RESO_MODE,$n) minimum } elseif { ![IfSet $array(SELECT_RESO_MIN,$n)] } { set array(SELECT_RESO_MODE,$n) maximum } elseif { $array(SELECT_RESO_MIN,$n) < $array(SELECT_RESO_MAX,$n) } { set tt $array(SELECT_RESO_MIN,$n) puts "tt $tt" set array(SELECT_RESO_MIN,$n) $array(SELECT_RESO_MAX,$n) set array(SELECT_RESO_MAX,$n) $tt } } MAX { set array(SELECT_RESO_MIN,$n) {} } MIN { set array(SELECT_RESO_MAX,$n) {} } } } } return 1 } #--------------------------------------------------------------------- proc sftools_utils_setup { typedefVar arrayname } { #--------------------------------------------------------------------- upvar #0 $typedefVar typedef upvar #0 $arrayname array DefineMenu _sftools_select_mode [list "and" "and not" "plus" "plus not"] \ [list {} NOT PLUS "PLUS NOT" ] DefineMenu _sftools_select_mode1 [list includes excludes ] \ [list PLUS "PLUS NOT" ] DefineMenu _sftools_select_criteria [list "based on column data values" \ "based on comparison of column data" \ "based on resolution" \ "based on indices (hkl)" \ "which are centrosymmetric" \ "which are systematically absent" \ "outside the asymmetric unit" \ "centrosymmetric with illegal phase" \ "on an n-fold symmetry axis" \ "data missing in specified column" \ "data present in specified column" \ "all reflections"] \ [ list COL \ COMPARE \ RESO \ INDEX \ CENTRO \ SYSABS \ ASUERR \ PHAERR \ MULTI \ MISSING \ PRESENT \ ALL] DefineMenu _sftools_operators [list "equal to" \ "not equal to" \ "greater than" \ "greater than or equal to" \ "less than" \ "less than or equal to" ] \ [ list "=" \ "<>" \ ">" \ ">=" \ "<" \ "<=" ] DefineMenu _sftools_resolution_mode [list maximum minimum ] \ [list MAX MIN ] DefineMenu _sftools_index_operators [list "equal to" \ "not equal to" \ "greater than" \ "greater than or equal to" \ "less than" \ "less than or equal to" \ zone ] \ [ list "=" \ "<>" \ ">" \ ">=" \ "<" \ "<=" \ zone ] DefineMenu _sftools_index_h [list {} "+ H" "- H" ] DefineMenu _sftools_index_k [list {} "+ K" "- K" ] DefineMenu _sftools_index_l [list {} "+ L" "- L" ] return 1 } #----------------------------------------------------------------- proc SftoolsSelection { arrayname } { #----------------------------------------------------------------- upvar #0 $arrayname array CreateExtendingFrame N_SELECT_CRITERIA SftoolsSelLine \ "Select reflections for set" \ "Add Selection Criteria" \ [list SELECT_MODE \ SELECT_MODE1 \ SELECT_CRITERIA \ SELECT_COL_1 \ SELECT_COL_2 \ SELECT_RESO_MODE \ SELECT_RESO_MAX \ SELECT_RESO_MIN \ SELECT_COL_OP \ SELECT_COL_VAL \ SELECT_COMPARE_OP \ SELECT_INDEX_H \ SELECT_INDEX_K \ SELECT_INDEX_L \ SELECT_INDEX_OP \ SELECT_INDEX_SUM \ SELECT_N_FOLD ] } #----------------------------------------------------------------------- proc SftoolsSelLine { arrayname counter } { #----------------------------------------------------------------------- if { $counter == 1 } { CreateLine line \ help select_examples \ label "Selection" \ widget SELECT_MODE1 \ label reflections \ message "Choose criteria for selecting the reflections" \ widget SELECT_CRITERIA } else { CreateLine line \ message "Include/exclude the selected reflections" \ help SELECT \ widget SELECT_MODE \ label "reflections" \ message "Choose criteria for selecting the reflections" \ widget SELECT_CRITERIA } # Resolution selection OpenSubFrame frame \ -toggle_display [Indxv SELECT_CRITERIA $counter ] open RESO CreateLine line \ help SELECT \ label " Set resolution" \ widget SELECT_RESO_MODE \ widget SELECT_RESO_MIN \ toggle_display [Indxv SELECT_RESO_MODE $counter ] open MIN CreateLine line \ help SELECT \ label " Set resolution" \ widget SELECT_RESO_MODE \ widget SELECT_RESO_MAX \ toggle_display [Indxv SELECT_RESO_MODE $counter ] open MAX CreateLine line \ help SELECT \ label " Set resolution" \ widget SELECT_RESO_MODE \ label from \ widget SELECT_RESO_MIN \ label "to" \ widget SELECT_RESO_MAX \ toggle_display [Indxv SELECT_RESO_MODE $counter ] open RANGE CloseSubFrame # Column value selection OpenSubFrame frame \ -toggle_display [Indxv SELECT_CRITERIA $counter ] open COL CreateLabinLine line \ "Choose label of column to use" \ HKLIN " Column" SELECT_COL_1 {} CreateLine line \ help SELECT \ label " value" \ label {} \ message "Choose an operator" \ widget SELECT_COL_OP \ message "Enter value to compare with the value in the specified column" \ widget SELECT_COL_VAL \ CloseSubFrame # Compare columns OpenSubFrame frame \ -toggle_display [Indxv SELECT_CRITERIA $counter ] open COMPARE CreateLabinLine line \ "Choose label of column to use" \ HKLIN " First" SELECT_COL_1 {} \ -sigma "second" SELECT_COL_2 {} \ -toggle_display [Indxv SELECT_CRITERIA $counter ] open COMPARE CreateLine line \ message "Select reflections which satisfy criteria" \ label " Value in first column" \ widget SELECT_COMPARE_OP \ label "value in second column" CloseSubFrame # Select on indices CreateLine line \ help SELECT \ label " Select reflections satisfying " \ message "Set constants for equality e.g. 1h-1k+0l=0 gives plane h-k=0" \ widget SELECT_INDEX_H \ widget SELECT_INDEX_K \ widget SELECT_INDEX_L \ widget SELECT_INDEX_OP \ message "Set the right-hand side of the expression to be satisfied" \ widget SELECT_INDEX_SUM \ toggle_display [Indxv SELECT_CRITERIA $counter ] open INDEX CreateLine line \ help SELECT \ message "Set an integer value n for the n-fold axis" \ label " Specify the multiplicity n of the axis:" \ widget SELECT_N_FOLD \ toggle_display [Indxv SELECT_CRITERIA $counter ] open [list MULTI] CreateLabinLine line \ "Select label of column to use" \ HKLIN " Column" SELECT_COL_1 {} \ -toggle_display [Indxv SELECT_CRITERIA $counter ] open [list MISSING PRESENT] } #----------------------------------------------------------------------- proc SftoolsList { arrayname } { #----------------------------------------------------------------------- CreateLine line \ label "Select columns to list" -italic CreateLabinLine line \ "Choose columns to list" \ HKLIN " First" LIST_COL_1 {} \ -sigma "second" LIST_COL_2 {} CreateLabinLine line \ "Choose columns to list" \ HKLIN " third" LIST_COL_3 {} \ -sigma "fourth" LIST_COL_4 {} CreateLabinLine line \ "Choose columns to list" \ HKLIN " fifth" LIST_COL_5 {} \ -sigma "sixth" LIST_COL_6 {} }