# # 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 $Id$ # ====================================================================== # sortmtz.tcl -- # ======================================================================= #----------------------------------------------------------------------- proc sortmtz_setup { typedefname arrayname } { #----------------------------------------------------------------------- upvar #0 $typedefname typedef set typedef(_scala_sort) { menu { "ascending" "descending" } { "ASCEND" "DESCEND" } } set typedef(_sortmtz_batch_select) { menu { "All batches" "Batch range" } { ALL RANGE } } set typedef(_sortmtz_batch_edit) { menu { "increment by" "renumber from" } { ADD START } } set typedef(_reindex_mode) { menu { "choosing a standard transformation" "entering reflection transformation" "defining new reciprocal axes" "matching reciprocal vectors" } { STD HKL AXIS MATCH } } set typedef(_reindex_operator) { varmenu REINDEX_OPS_MENU REINDEX_OPS_ALIAS 15 } return 1 } #--------------------------------------------------------------- proc reindex_operator { arrayname } { #--------------------------------------------------------------- upvar #0 $arrayname array #Update the 'standard' operators when user selects an MTZ file set ops None if { [file exists [set filename [GetFullFileName0 $arrayname HKLIN]]] && [GetParamFromFile MTZ $filename SPACE_GROUP_NAME space_group] && [GetTwinData $space_group ops] } { set ops [linsert $ops 0 "h,k,l" ] } else { set ops [list None ] } UpdateVariableMenu $arrayname initialise 0 REINDEX_OPS_MENU $ops \ REINDEX_OPS_ALIAS $ops set array(OPERATOR) [lindex $ops 0] if { [lsearch -regexp $ops None] < 0 } { reindex_update_matrix $arrayname } } #--------------------------------------------------------------- proc reindex_update_matrix { arrayname } { #--------------------------------------------------------------- upvar #0 $arrayname array # Set the REINDEX parameters from the user selected 'standard' operator # These are values used by reindex set trans [split $array(OPERATOR) ,] set array(REINDEX_H) [lindex $trans 0] set array(REINDEX_K) [lindex $trans 1] set array(REINDEX_L) [lindex $trans 2] } #----------------------------------------------------------------------- proc sortmtz_run { arrayname } { #----------------------------------------------------------------------- upvar #0 $arrayname array set array(INPUT_FILES) "" if { $array(ONEINPUTFILE) } { set array(INPUT_FILES) HKLIN } else { set array(INPUT_FILES) "" for { set n 1 } { $n <= $array(N_SORT_HKLIN) } { incr n } { append array(INPUT_FILES) " SORT_HKLIN,$n" } } return 1 } #----------------------------------------------------------------------- proc scala_sort_hklin { arrayname counter } { #----------------------------------------------------------------------- CreateInputFileLine line \ "Enter input MTZ file name (HKLIN)" \ "MTZ in" \ SORT_HKLIN DIR_SORT_HKLIN \ -command "sortmtz_set_sort $arrayname" } #---------------------------------------------------------------------- proc sortmtz_set_sort { arrayname } { #---------------------------------------------------------------------- upvar #0 $arrayname array if { $array(IFREINDEX) } { set ncol [GetMtzColumnList [GetFullFileName0 $arrayname HKLIN] \ name_list type_list def_name * ] } else { set ncol [GetMtzColumnList [GetFullFileName0 $arrayname SORT_HKLIN,1] \ name_list type_list def_name * ] } if { $ncol > 0 } { set array(SORT_KEYS) "H K L" if { [lsearch $name_list "M/ISYM" ] > -1 } { append array(SORT_KEYS) " M/ISYM" } if { [lsearch $name_list "BATCH" ] > -1 } { append array(SORT_KEYS) " BATCH" } } } #------------------------------------------------------------------ proc Sortmtz_oneinputfile { arrayname } { #------------------------------------------------------------------ upvar #0 $arrayname array if { $array(IFREINDEX) || $array(IFREBATCH) } { set array(ONEINPUTFILE) 1 } else { set array(ONEINPUTFILE) 0 } } #---------------------------------------------------------------------- proc Sortmtz_rebatch { arrayname counter } { #---------------------------------------------------------------------- upvar #0 $arrayname array CreateLine line \ label "For" \ widget BATCH_SELECT_MODE \ widget BATCH_EDIT_MODE \ widget BATCH_NUMBER -oblig \ toggle_display BATCH_SELECT_MODE,$counter open ALL CreateLine line \ label "For" \ widget BATCH_SELECT_MODE \ widget BATCH_RANGE_1 -oblig \ label to \ widget BATCH_RANGE_2 -oblig \ widget BATCH_EDIT_MODE \ widget BATCH_NUMBER -oblig \ toggle_display BATCH_SELECT_MODE,$counter open RANGE } #---------------------------------------------------------------------- proc sortmtz_task_window { arrayname } { #---------------------------------------------------------------------- upvar #0 $arrayname array if { [CreateTaskWindow $arrayname \ "Sort/Reindex MTZ Files" "Sort/Reindex" \ [ list "Reindex Details" \ "Advanced reindexing options" \ "Edit Batch Numbers" "Sorting Details" ] ] == 0 } return SetProgramHelpFile reindex OpenFolder protocol CreateTitleLine line TITLE CreateLine line \ message "Run Reindex to change indexing and/or spacegroup" \ widget IFREINDEX \ -command "Sortmtz_oneinputfile $arrayname" \ label "Change space group and/or reindex reflections" SetProgramHelpFile rebatch CreateLine line \ message "Run Rebatch program to edit the batch numbers" \ widget IFREBATCH \ -command "Sortmtz_oneinputfile $arrayname" \ label "Reset the batch number(s)" OpenFolder file OpenSubFrame frame -toggle_display ONEINPUTFILE open 0 SetProgramHelpFile "sortmtz" CreateLine line \ label "Unsorted MTZ file(s):" \ -italic CreateExtendingFrame N_SORT_HKLIN scala_sort_hklin \ "Enter name of MTZ file to sort" \ "Add File" \ [list SORT_HKLIN \ DIR_SORT_HKLIN ] CloseSubFrame CreateInputFileLine line \ "Enter input MTZ file name (HKLIN)" \ "MTZ in" \ HKLIN DIR_HKLIN \ -fileout HKLOUT DIR_HKLOUT _sort \ -command "sortmtz_set_sort $arrayname" \ -command "reindex_operator $arrayname" \ -toggle_display ONEINPUTFILE open 1 \ -setfileparam space_group_name SPACE_GROUP CreateLine line \ label "Output MTZ file:" -italic \ toggle_display ONEINPUTFILE open 0 CreateOutputFileLine line \ "Enter merged/sorted MTZ file name (HKLOUT)" \ "MTZ out" \ HKLOUT DIR_HKLOUT #-----------------------------------------------------reindex OpenFolder 1 IFREINDEX open 1 hide SetProgramHelpFile reindex CreateLine line \ message "Define transformation matrix (REINDEX or MATCH)" \ help reindex \ label "Define transformation matrix by defining new" \ widget REINDEX_MODE CreateLine line \ message "Reindexing matrix (REINDEX)" \ help reindex \ label "Apply reindex matrix" \ widget OPERATOR \ -command "reindex_update_matrix $arrayname" \ toggle_display REINDEX_MODE open STD CreateLine line \ message "Input reindexing matrix in form like 'h -k -h/2-l/2' (REINDEX)" \ help reindex \ label "Use matrix h=" \ widget REINDEX_H \ label " k=" \ widget REINDEX_K \ label " l=" \ widget REINDEX_L \ toggle_display REINDEX_MODE open HKL CreateLine line \ message "Input reindexing definition as applied to reciprocal axes(REINDEX)" \ help reindex \ label "Set a* =" \ widget REINDEX_A \ label " b*=" \ widget REINDEX_B \ label " c*=" \ widget REINDEX_C \ toggle_display REINDEX_MODE open AXIS CreateLine line \ message "Input reindexing definition in terms of matching reciprocal axes(MATCH)" \ help reindex \ label "Match equation" \ widget REINDEX_MATCH -width 60 \ toggle_display REINDEX_MODE open MATCH CreateLine line \ message "Specify new spacegroup for new MTZ file (SYMMETRY)" \ help symmetry \ widget CHANGE_SPACE_GROUP -toggleon \ label "Change spacegroup to" \ widget SPACE_GROUP CreateLine line \ message "NO reduce allowed for merged files only (NOREDUCE)" \ help noreduce \ widget IFREDUCE \ label "Reduce reflections to the asymmetric unit" #-----------------------------------------------------advanced reindex OpenFolder 2 IFREINDEX closed 1 hide CreateLine line \ message "Allow the reindexing to invert the hand (nb NORMALLY UNWISE) (LEFTHAND)" \ widget IFLEFTHAND \ label "Invert the hand" #--------------------------------------------------------------rebatch OpenFolder 3 IFREBATCH open 1 hide CreateExtendingFrame N_BATCH Sortmtz_rebatch \ "Select batch range and the edit mode" \ "Add a batch edit" \ [list BATCH_SELECT_MODE BATCH_EDIT_MODE BATCH_NUMBER BATCH_RANGE_1 BATCH_RANGE_2 ] #-------------------------------------------------------Sortmtz OpenFolder 4 SetProgramHelpFile sortmtz CreateLine line \ label "Sort in" \ widget SORT_ASCEND \ label "order of" \ widget SORT_KEYS \ -width 30 reindex_operator $arrayname }