From: Andrew R Turner <andrew.turner@ed...> - 2008-06-04 13:14:41
I have had a first attempt at creating a dialog to build Gaussian
input files using the Jmol application. The new source has been
uploaded to the turner-dialogs branch on SourceForge.
Before I go any further in refining the interface (the GUI is a little
rough and ready) and developing one for plotting isosurfaces I would
be interested in experienced Jmol developers' input on what I have
done so far. Is the coding style consistent with Jmol? Do I have the
right idea where I have modified existing routines (particularly
Eval.java)? Can you suggest any improvements?
Here is a list of the changes:
* Added org/openscience/jmol/app/GaussianDialog.java - The Gaussian
input builder dialog class.
* Modified org/openscience/jmol/app/GuiMap.java and
org/openscience/jmol/app/Jmol.java to add an entry for the dialog in
the Tools menu.
* Modified Write method in org/jmol/viewer/Eval.java to write Gaussian
input files. For example:
write coord "test.com" route "# HF/6-31G opt" charge 0 multiplicity 1
* Added a new getData method in org/jmol/viewer/Viewer.java for
formatting Gaussian input.
* Modified existing getData method in org/jmol/viewer/Viewer.java to
return a simple list of atoms with Cartesian coordinates.
Please let me know what you think.
Dr Andrew R. Turner
Research Computing Officer
t: +44 (0)131 650 7748
p: School of Chemistry
University of Edinburgh
The University of Edinburgh is a charitable body, registered in
Scotland, with registration number SC005336.