dal2pov was written by Alexander A. Auer
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:
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
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:
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.
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|