Table of Contents
ScriptingExamples/atomic_labels.tcl

Generated from atomic_labels.tcl with ROBODoc v3.2.4 on Wed May 25 16:04:51 2005

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ScriptingExamples/atomic_labels.tcl

NAME

 atomic_labels.tcl -- shows how to edit atomic labels

USAGE

 xcrysden --script atomic_labels.tcl

COPYRIGHT

 Anton Kokalj (C) 2003

PURPOSE

 This is a scripting example that shows how to edit atomic labels
 using the scripting::atomicLabels namespace interface. There are two
 levels of atomic-labels, so-called, global and custom (see
 scripting::atomicLabels for explanation of the two items), and in
 this example we will edit both of them.

AUTHOR

 Anton Kokalj

CREATION DATE

 Fri Mar  7 17:12:59 CET 2003
 

SOURCE

    # ------------------------------------------------------------------------
    # load the structure (the argument to scription:open is the command line
    # ------------------------------------------------------------------------
    
    scripting::open --wien_struct $env(XCRYSDEN_TOPDIR)/examples/WIEN_struct_files/fe2p.struct
    
    
    # ------------------------------------------------------------------------
    # display the structure in appropriate display-mode
    # ------------------------------------------------------------------------
    
    #-----
    # uncomment this is for Lighting-On modes:
    #-----
    scripting::lighting On
    
    # choose a 3D-display mode
    
    #scripting::displayMode3D Stick
    #scripting::displayMode3D Pipe&Ball
    scripting::displayMode3D BallStick
    #scripting::displayMode3D SpaceFill
    #----
    
    # #---
    # # this is for Lighting-Off modes:
    # #---
    # scripting::lighting Off
    # 
    # # choose a 2D-display mode
    # 
    # #scripting::displayMode2D WireFrame  
    # #scripting::displayMode2D PointLine  
    # #scripting::displayMode2D Pipe&Ball  
    # #scripting::displayMode2D BallStick-1 
    # scripting::displayMode2D BallStick-2  
    # #scripting::displayMode2D SpaceFill  
    # #---
    
    
    # ------------------------------------------------------------------------
    # display atomic-labels, crystal-cells, unicolor-bonds, perspective
    # ------------------------------------------------------------------------
    
    foreach item { atomic-labels crystal-cells unicolor-bonds perspective } {
        scripting::display on $item
    }
    
    
    # ------------------------------------------------------------------------
    # rotate and zoom the structure
    # ------------------------------------------------------------------------
    
    scripting::zoom     +0.60
    scripting::rotate x +60
    scripting::rotate y +20
    scripting::rotate z +10
    
    
    # ------------------------------------------------------------------------
    # scripting::atomicLabels::global -- 
    #
    # let us change the global font. Create a new font by "font create ..."
    # Tk mechanism and then load it by scripting::atomLabels::global function
    # ------------------------------------------------------------------------
    
    set global_font [font create -family Times -size 30 -weight bold]
    
    scripting::atomicLabels::global -tkfont $global_font -brightcolor \#ffff55
    wait 500
    
    # ------------------------------------------------------------------------
    # scripting::atomicLabels::atomID --
    #
    # lets make few CUSTOM-ATOMIC-LABELS. Custom atomic label are those one
    # that were edited explicitly by scripting::atomicLabels::atomID or
    # scripting::atomicLabels::atomType commands (unless cleared by 
    # scripting::atomicLabels::clear).
    # ------------------------------------------------------------------------
    
    scripting::atomicLabels::atomID 21 -label "Fe(0th)" -brightcolor \#aaffaa
    wait 500
    scripting::atomicLabels::atomID 4  -label "Fe(1st)" -brightcolor \#aaffaa
    wait 500
    scripting::atomicLabels::atomID 5  -label "Fe(2nd)" -brightcolor \#aaffaa
    wait 500
    scripting::atomicLabels::atomID 17 -label "Fe(3rd)" -brightcolor \#aaffaa
    wait 500
    scripting::atomicLabels::atomID 11 -label "Fe(4th)" -brightcolor \#aaffaa
    wait 500
    
    # ------------------------------------------------------------------------
    # scripting::atomicLabels::atomType --
    #
    # lets change the labels for all P-atoms
    # ------------------------------------------------------------------------
    
    set type_font [font create -family Helvetica -size 17 -weight bold]
    
    scripting::atomicLabels::atomType P -label "Phosphorus" \
        -tkfont $type_font -brightcolor \#ffffff
    wait 500
    
    
    # ------------------------------------------------------------------------
    # scripting::atomicLabels::clear --
    #
    # lets clear some custom labels, hence they will become global
    # ------------------------------------------------------------------------
    
    scripting::atomicLabels::clear atomID   21
    wait 500
    scripting::atomicLabels::clear atomType P
    wait 500
    scripting::atomicLabels::clear all
    wait 500
    
    
    # ------------------------------------------------------------------------
    # lets make phosphorus labels again custom ones; change label to
    # P(yellow)
    # ------------------------------------------------------------------------
    
    scripting::atomicLabels::atomType P -label "P(yellow)" \
        -tkfont $type_font -brightcolor \#ffffff
    
    
    # ------------------------------------------------------------------------
    # scripting::atomicLabels::render --
    #
    # lets toggle the display of some labels
    # ------------------------------------------------------------------------
    
    repeat 10 {
        scripting::atomicLabels::render global off
        wait 500
        scripting::atomicLabels::render global on
        wait 500
        scripting::atomicLabels::render custom off
        wait 500
        scripting::atomicLabels::render custom on    
        wait 500
        scripting::atomicLabels::render atomType Fe off
        wait 500
        scripting::atomicLabels::render atomType Fe on
        wait 500
        scripting::atomicLabels::render atomID 4 off
        wait 500
        scripting::atomicLabels::render atomID 4 on
        wait 500
        scripting::atomicLabels::render atomID 5 off
        wait 500
        scripting::atomicLabels::render atomID 5 on
        wait 500
        scripting::atomicLabels::render atomID 17 off
        wait 500
        scripting::atomicLabels::render atomID 17 on
        wait 500
        scripting::atomicLabels::render atomID 11 off
        wait 500
        scripting::atomicLabels::render atomID 11 on
        wait 500    
    }
    
    # ------------------------------------------------------------------------