/usr/share/xcrysden/examples/Scripting/g98cube.tcl is in xcrysden-data 1.5.53-1.
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#****** ScriptingExamples/g98cube.tcl ***
#
# NAME
# g98cube.tcl -- a simple example for display of MO from Gaussian cube file
#
# USAGE
# xcrysden --script g98cube.tcl
#
# COPYRIGHT
# Anton Kokalj (C) 2003
#
# PURPOSE
# This is a scripting example that shows how to display a particular
# molecular orbital (MO) from Gaussian cube file. In this example the
# 11th MO is displayed as isosurface + contours.
#
# AUTHOR
# Anton Kokalj
#
# CREATION DATE
# Fri Apr 4 15:21:53 CEST 2003
#
# SOURCE
# ------------------------------------------------------------------------
# Load the structure. The arguments to scripting::filter::g98cube are
# cube-file and the MO index, i.e., scripting::filter::g98cube
# cube_file mo_index
# ------------------------------------------------------------------------
scripting::filter::g98cube $env(XCRYSDEN_TOPDIR)/examples/GAUSSIAN_files/N2O_homo+lumo.cube.gz 11
# ------------------------------------------------------------------------
# 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
#----
# ------------------------------------------------------------------------
# zoom and rotate the structure
# ------------------------------------------------------------------------
scripting::zoom -0.35
scripting::rotate x -90
# ------------------------------------------------------------------------
# load the 3D scalar field
# ------------------------------------------------------------------------
scripting::scalarField3D::load
# ------------------------------------------------------------------------
# hide the isosurface control window
# ------------------------------------------------------------------------
IsoControl_Hide .iso
#
# description of scripting::scalarField3D::configure options:
#
# ------------------------------------------------------------------------
# OPTION:: ALLOWED-VALUES + Description STATUS
# ------------------------------------------------------------------------
# -isosurface 0|1 REQUIRED
# 0 = do not render isosurface
# 1 = render isosurface
#
# -interpolation_degree integer OPTIONAL
# degree of scalar-field interpolation
#
# -isolevel real REQUIRED
# the isovalue of isosurface
#
# -plusminus 0|1
# 0 = display only the isosurface of isovalue
# specified by -isolevel
# 1 = display the two isosurfaces of +-isovalue
#
# -revertsides pos|neg|{pos neg}
# pos = revert the front- and back-side of isovalue
# isosurface
# neg = revert the front- and back-side of -isovalue
# isosurface
# -revertnormals pos|neg|{pos neg}
# pos = revert the normals of isovalue isosurface
# neg = revert the normals of -isovalue isosurface
#
# -expand none|whole|specify
# none = do not expand the isosurface along the
# periodic directions
# whole = expand the isosurface over the
# whole structure along the periodic
# directions
# specify = expand the isosurface along the
# periodic directions as specified by
# -expand_X, -expand_Y, and -expand_Z
# factors
#
# -expand_X positive-integer
# expand isosurface n-times along the 1st
# periodic dimension
#
#
# -expand_Y positive-integer
# expand isosurface n-times along the 2nd
# periodic dimension
#
# -expand_Z positive-integer
# expand isosurface n-times along the 3rd
# periodic dimension
#
# -basalplane 0|1|2
# show the ith basal plane (0=xy, 1=xz, 2=yz)
# as colorplane and/or isolines (as specified by
# -colorplane and -isoline options)
#
# -colorbasis MONOCHROME|RAINBOW|RGB|GEOGRAPHIC|BLUE-WHITE-RED
# the color basis for the colorplane
#
# -scalefunction LINEAR|LOG10|SQRT|3th-ROOT|EXP(x)|EXP(x^2)
# the scalefunctions for contour/colorplane plots
#
# -expand2D none|whole|specify
# none = do not expand the contour/colorplane plots
# along the periodic directions
# whole = expand the contour/colorplane plots
# over the whole structure along the
# periodic directions
# specify = expand the contour/colorplane plots
# along the periodic directions as specified
# by -expand2D_X, -expand2D_Y, and
# -expand2D_Z factors
#
# -expand2D_X positive-integer
# expand contour/colorplane n-times along the 1st
# periodic dimension
#
#
# -expand2D_Y positive-integer
# expand contour/colorplane n-times along the 2nd
# periodic dimension
#
# -expand2D_Z positive-integer
# expand contour/colorplane n-times along the 3rd
# periodic dimension
#
# -colorplane 0|1
# do not display|display the colorplane
#
# -isoline 0|1
# do not display|display the isolines
#
# -colorplane_lighting 0|1
# 0 = do not perform lighting for colorplane
# 1 = perform lighting for colorplane
#
# -cpl_transparency 0|1
# 0 = render colorplane as non-transparent
# 1 = render colorplane as transparent
#
# -cpl_thermometer 0|1
# 0 = do not make a legend (i.e. thermometer) for
# colorplane colors
# 1 = make a legend (i.e. thermometer) for
# colorplane colors
#
# -2Dlowvalue real
# minimum rendered value of colorplane/isolines
#
# -2Dhighvalue real
# maximum rendered value of colorplane/isolines
#
# -2Dnisoline positive-integer
# number of isoline
#
# -anim_step positive-integer
# animation step
#
# -current_slide positive-integer
# iD (i.e. sequential number) of colorplane
#
# -isoline_color monocolor|{property color}
# monocolor = all isolines have the same color
# {property color} = isolines are colorer according
# to color-basis
#
# -isoline_width positive-integer
# width (i.e. thickness) of isolines
#
# -isoline_monocolor #rgb
# color of the monolor-type isolines
#
# ------------------------------------------------------------------------
#
#
# Example:
#
# scripting::scalarField3D::configure \
# -isosurface 1 \
# -interpolation_degree 2 \
# -isolevel 0.1 \
# -plusminus 1 \
# -revertsides {pos neg} \
# -revertnormal {pos neg} \
# -expand specify \
# -expand_X 1 \
# -expand_Y 1 \
# -expand_Z 1 \
# -basalplane 0 \
# -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 30 \
# -isoline_color monocolor \
# -isoline_width 3 \
# -isoline_monocolor \#000000
#
# ------------------------------------------------------------------------
# configure, i.e., specify how to render the scalar field
# ------------------------------------------------------------------------
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
# ------------------------------------------------------------------------
# render the 3D scalar field as requested by
# scripting::scalarField3D::configure
# ------------------------------------------------------------------------
scripting::scalarField3D::render
# ------------------------------------------------------------------------
# now lets print to file what we have on the display window
# ------------------------------------------------------------------------
# this will query the filename:
scripting::printToFile a.png; # here the colorplane legend is NOT printed
exit
# # while this will print directly to print.png:
# scripting::printToFile print.png; # here the colorplane legend is printed
# # while this will print directly to print.png:
# scripting::printToFile print.png windowdump; # here the colorplane legend is also printed
#****
# ------------------------------------------------------------------------
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