# # 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 $Id$ # ====================================================================== # sfanal.tcl -- # # CCP4Interface # # ======================================================================= # procedure which is run automatically before drawing the interface # used to set up variables, menus etc #--------------------------------------------------------------------- proc sfanal_setup { typedefVar arrayname } { #--------------------------------------------------------------------- upvar #0 $typedefVar typedef upvar #0 $arrayname array # Define the 'format type' menu DefineMenu _sftools_format_in [list "CCP4 (mtz)" \ "mdf (old BIOMOL)" \ "BIOMOL ascii format" \ "X-PLOR" \ "TNT" \ "Phases formats" \ "XtalView fin format" \ "XtalView phs format" \ "XtalView double fin" ] \ [ list MTZ \ MDF \ SND \ XPL \ TNT \ 31 \ FIN \ PHS \ DF] DefineMenu _sftools_format_out [list "CCP4 (mtz)" \ "mdf (old BIOMOL)" \ "BIOMOL ascii format" \ "X-PLOR" \ "TNT" \ "Phases formats" \ "XtalView fin format" \ "XtalView phs format" \ "XtalView double fin" ] \ [ list MTZ \ MDF \ SND \ XPL \ TNT \ 31 \ FIN \ PHS \ DF] DefineMenu _sftools_action [ list "data correlation" \ "analysis of phase differences" \ "plotting of data" \ "data completeness analysis" ] \ [ list CORREL \ PHASHFT \ PLOT \ COMPLETE ] DefineMenu _sftools_cosine [ list "phase difference in degrees" \ "cosine of the phase difference" ] \ [ list DEGREES COSINE ] DefineMenu _sftools_versus [ list "resolution" "the X-axis column" ] \ [ list RESOL COL ] DefineMenu _sftools_mode [ list "number of reflections per bin" \ "cumulative completeness" ] \ [ list NUMBERS CUMULATIVE ] DefineMenu _sftools_asunit [ list "CCP4" \ "BIOMOL" \ "TNT" ] \ [ list CCP4 \ BIOMOL \ TNT ] # procedure must return success code (1) for drawing task window to continue return 1 } # procedure to draw task window #--------------------------------------------------------------------- proc sfanal_task_window { arrayname } { #--------------------------------------------------------------------- upvar #0 $arrayname array if { [CreateTaskWindow $arrayname \ "Analyse Structure Factor Files" "Sftools" \ [ list "Data Correlation" \ "Phase Differences" \ "Plotting" \ "Completeness" \ "Settings" ] ] == 0 } return SetProgramHelpFile "sftools" set array(INITIALISED) 0 #=PROTOCOL============================================================== OpenFolder protocol CreateTitleLine line TITLE CreateLine line \ message "Select operation to perform on reflection data" \ help examples \ label "Perform" \ widget SF_ACTION #=FILES================================================================ OpenFolder file CreateInputFileLine line \ "Enter name of input reflection file" \ "Input file" \ HKLIN DIR_HKLIN \ -setfileparam RESOLUTION_MIN MIN_RESOL \ -setfileparam RESOLUTION_MAX MAX_RESOL #==========================================================Correlation OpenFolder 1 SF_ACTION open CORREL hide CreateLine line \ label "Plot the correlation and R-factor between two columns of data" CreateLabinLine line \ "Choose first column" \ HKLIN "Column1 " F1 {} \ -help "CORREL" CreateLabinLine line \ "Choose second column" \ HKLIN "Column2 " F2 {} \ -help "CORREL" #==========================================================Phase Shift OpenFolder 2 SF_ACTION open PHASHFT hide CreateLine line \ label "Plot average phase difference between two sets of phases" CreateLabinLine line \ "Choose first column of phases" \ HKLIN "Set 1 " PHI1 {} \ -help "PHASHFT" CreateLabinLine line \ "Choose second column of phases" \ HKLIN "Set 2 " PHI2 {} \ -help "PHASHFT" CreateLine line \ help "PHASHFT" \ message "Plot phase difference (in degrees) or its cosine" \ label "Plot the" \ widget SF_COSINE #==========================================================Plotting OpenFolder 3 SF_ACTION open PLOT hide CreateLine line \ help "PLOT" \ message "Plot bin-wise averages of data in one column again resolution, or against another column" \ label "Plot bin-wise averages of data in the Y-axis column against" \ widget SF_VERSUS CreateLabinLine line \ "Choose column to plot on the x-axis" \ HKLIN "X-axis " F2 {} \ -toggle_display SF_VERSUS hide RESOL \ -help "PLOT" CreateLabinLine line \ "Choose column to plot on the y-axis" \ HKLIN "Y-axis " F1 {} \ -help "PLOT" #==========================================================Completeness OpenFolder 4 SF_ACTION open COMPLETE hide CreateLine line \ help "COMPLETE" \ message "Plot number of reflections or cumulative completeness, per resolution bin" \ label "Analyse the" \ widget SF_MODE CreateLabinLine line \ "Choose which column to use for completeness analysis" \ HKLIN "in column " F1 {} \ -help "COMPLETE" CreateLine line \ message "Select asymmetric unit definition" \ help "COMPLETE" \ label "Only reflections in the" \ widget SF_ASUNIT \ label "asymmetric unit will be used." #==========================================================Settings OpenFolder 5 open CreateLine line \ message "Select number of bins to split the x-axis into" \ label "Put the data into" \ widget NSHELLS \ label "bins for output" CreateLine line \ message "Apply resolution limits" \ widget SF_RESOL \ message "Minimum resolution" \ label "Resolution range from minimum" \ widget MIN_RESOL \ label "to" \ message "Maximum resolution" \ widget MAX_RESOL \ toggle_display SF_ACTION hide [ list PLOT COMPLETE ] CreateLine line \ message "Apply resolution limits" \ widget SF_RESOL \ label "Maximum resolution" \ message "Maximum resolution" \ widget MAX_RESOL \ toggle_display SF_ACTION open COMPLETE } #-------------------------------------------------------------- proc sfanal_run { arrayname } { #-------------------------------------------------------------- return [StartLoggraph] } #------------------------------------------------------------------ proc sfanal_review { arrayname job_id } { #------------------------------------------------------------------ upvar #0 $arrayname array # This procedure called after sftools has completed successfully # Will try to update loggraph - there may be a problem if sftools # has been faster than loggraph which should have send message to # LGServerReceive # To give loggraph a chance to get started use UpdateLoggraph to # call itself recursively until UpdateLoggraph [GetLogFileName $job_id] 0 1000 5001 return 1 }