Table of Contents
ScriptingExamples/g98cube_multiScript.tcl

Generated from g98cube_multiScript.tcl with ROBODoc v3.2.4 on Wed May 25 16:04:51 2005

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ScriptingExamples/g98cube_multiScript.tcl

NAME

 multiScript.tcl -- a simple example of Gaussian cube multi-job script (i.e. multiScript) 

USAGE

 xcrysden --script g98cube_multiScript.tcl

COPYRIGHT

 Anton Kokalj (C) 2003

PURPOSE

 This is a scripting example that shows how to produce a multi-jobs
 from a given Gaussian cube file.  It uses the scripting::multiScript
 facility. Many times, one might want to produce several plots of
 molecular orbitals of a given molecule. It would be desirable that
 the display parameters are exactly the same for all plots. This is
 one such example, where CO HOMO and LUMO molecular-orbitals are
 printed.

 The multiScript uses major and minor script. In the first script the
 loading of the files is specified, while in the latter script the
 operations of what to do with each file are defined. The usage of
 multiScript is:

 scripting::multiScript scriptMajor scriptMinor

 scripting::multiScript scriptMajor scriptMinor

WARNINGS

 Inside the major-script (i.e. scriptMajor) the scripting::exec
 should be used instead of scripting::open.

AUTHOR

 Anton Kokalj

CREATION DATE

 Sometime in February 2003
 

SOURCE

    scripting::multiScript {
    
        # ------------------------------------------------------------------------
        # This is the MAJOR script 
    
        # It opens a Gaussian cube file several times, each time giving an
        # index of requested MO, and then each "run" proceeds accoring to
        # minor script instructions
        # ------------------------------------------------------------------------
        global env
        set file [file join $env(XCRYSDEN_TOPDIR) examples GAUSSIAN_files N2O_homo+lumo.cube.gz]
        
        foreach MOindex {11 12} {
            # load the $file with a given $MOindex
            scripting::exec scripting::filter::g98cube $file $MOindex
            
            # rename print.png to $file.MO$MOindex.png
            if { [file exists print.png] } {
                set filehead [file tail [file rootname $file]]
                file rename -force print.png $filehead.MO$MOindex.png
            }
        }
    
    } {
    
        # ------------------------------------------------------------------------
        # This is the MINOR script
        #
        # It produces and prints the isosurface + colorplane
        # ------------------------------------------------------------------------
    
    
        # ------------------------------------------------------------------------
        # display the structure in appropriate display-mode
        # ------------------------------------------------------------------------
        
        scripting::lighting On
        scripting::displayMode3D Pipe&Ball
    
        # ------------------------------------------------------------------------
        # zoom and rotate the structure 
        # ------------------------------------------------------------------------
    
        scripting::zoom -0.5
        scripting::rotate x -90 
    
        # ------------------------------------------------------------------------
        # load the 3D scalar field
        # ------------------------------------------------------------------------
        
        scripting::scalarField3D::load
    
        # ------------------------------------------------------------------------
        # configure, i.e., specify how to render the scalar field
        #
        # for the usage see, for example, isosurface+colorplane+print.tcl file
        # ------------------------------------------------------------------------
    
        scripting::scalarField3D::configure \
            -isosurface           1 \
            -interpolation_degree 2 \
            -isolevel             0.1 \
            -plusminus            1 \
            -basalplane           2 \
            -colorbasis           BLUE-WHITE-RED \
            -scalefunction        LINEAR \
            -expand2D             specify \
            -expand2D_X           1 \
            -expand2D_Y           1 \
            -expand2D_Z           1 \
            -colorplane           1 \
            -isoline              1 \
            -colorplane_lighting  0 \
            -cpl_transparency     0 \
            -cpl_thermometer      1 \
            -2Dlowvalue           -0.1 \
            -2Dhighvalue          +0.1 \
            -2Dnisoline           11 \
            -anim_step            1 \
            -current_slide        19 \
            -isoline_color        monocolor \
            -isoline_width        3 \
            -isoline_monocolor    \#000000
    
        # ------------------------------------------------------------------------
        # hide the isosourface control window
        # ------------------------------------------------------------------------
        
        wm withdraw .iso
    
        # ------------------------------------------------------------------------
        # render the 3D scalar field as requested by 
        # scripting::scalarField3D::configure
        # ------------------------------------------------------------------------
        
        scripting::scalarField3D::render
        
        
        # # ------------------------------------------------------------------------
        # # revert the isosurface normals (this should be done after rendering of 
        # # isosurface)
        # # ------------------------------------------------------------------------
        # 
        # scripting::scalarField3D::configure -revertnormal {pos neg}
    
        # ------------------------------------------------------------------------
        # now lets print to file what we have on the display window
        # ------------------------------------------------------------------------
    
        scripting::printToFile print.png windowdump    
    
        # we've done all; exit
        exit 0
    }