dal2pov

Author

dal2pov was written by Alexander A. Auer

Description

dal2pov is a Perl script that processes a DALTON output file and creates an input file for the POV-Ray raytracer, then calls povray to generate the graphics.

dal2pov was written in order to make use of the POV-Ray raytracer to get high-quality visualization and representation of DALTON results:

  • 2D high quality images
  • Display geometries using different models (ball and stick etc.)
  • Display the path of geometry optimizations or vibrational modes using vectors
  • Create sequences of images that can be animated, showing the molecule rotating or displaying molecular vibrations

Requirements

  • Perl
  • POV-Ray - a ray-tracing program (available for most platforms)

Please note that the following files from the POV-Ray distribution should be placed in the same directory as the dal2pov script:

chars.inc
colors.inc
finish.inc
shapes.inc
textures.inc

res120.ini
res320.ini
res640.ini
res800.ini
rotate.ini
vect1.ini

textures.v2
                

Usage

To run the script just copy a Dalton output file into the directory where you have the dal2pov.perl script, check that POV-Ray can be called (which povray) and type:

perl dal2pov.perl
                

This will give you a list of options for the script:

usage: perl dal2pov.perl infile flag1 flag2

infile : DALTON input/outputfile
flag1  : specifier for infile
         1 =  geometry optimization output (*OPTIMIZE)
         2 =  final geometry most forms of DALTON output (*WALK etc.)
         3 =  input geometry from DALTON output
         4 =  display path of geometry optimization
         5 =  generate a picture displaying the normal mode
              given as third argument like for normal mode 12 :
              perl dal2pov 5 0 12
         6 =  same as 5) but display the vibration in an animation
flag2  : specifier for interactive mode
         1 =  ask for model, animation and axes and size of Pov. picture
         2 =  ask for 1), zoom, rotation and scaling of vibrations
         3 =  ask for 1),2) dummy atoms, background color and glass-bonds
             (dummy atoms have to contain "xx" in their label !!)
everything else =>  use default values everywhere
                

When dal2pov has processed an output file, two files should be created. The molecule.pov file is the POV-Ray input file which one should have a look at, the syntax is not too complex. The molecule.tga file is the actual picture, if an animation has been requested you`ll get a whole bunch of them. These can now be viewed and converted.

Examples

The water molecule displayed using different models:

Ball and stick Stick Space-filling

One of the normal modes of C2H4O displayed using vectors (../static) and as a small animation:

Normal mode shown as vectors
Normal mode shown as animation

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