VIEWMOL can be extended using Python scripts. A number of such scripts
are part of the VIEWMOL distribution and come installed in the ``Run script"
menu or as output filter. The following scripts are included:
This script runs a short demonstration of VIEWMOL's capabilities.
It can be interrupted by pressing Ctrl-C.
- Set atom colors
This script allows to interactively change the colors for an element. It allows
to save the changes to the
viewmolrc file so that manual editing of this
file might no longer be necessary. If started from the ``Set atom colors" submenu
entry a dialog as shown in Fig. 15 is presented4.
The pulldown menu at the top allows to select which element to operate on. It
contains all the elements from the molecule(s) currently loaded in VIEWMOL.
The four colored boxes and associated buttons allow the selection of the element
color, the emission color, the ambient color, and the specular color. Pressing
the button brings up a color selection dialog. Beneath the buttons there are
two sliders which allow to change the transparency and the shininess for the
selected element. The three buttons at the bottom allow the user to confirm
the changes and therefore apply them permanently to the molecule(s), to
confirm the changes and also save them in the
in the users
HOME directory, or to cancel the changes and reverting
back to the original colors.
This is a script template which shows how to make Python scripts register
themselves with VIEWMOL. It does nothing useful.
- UFF optimization
If you have TURBOMOLE this script can be used to perform a geometry
optimization using the UFF module shipping with TURBOMOLE. The
necessary input files are generated, the UFF optimization is performed,
and the resulting structure is read back.
- Gaussian 98 input file
This script generates a complete input file for GAUSSIAN 98. It is not
accessible from the ``Run script" menu, but is installed as output filter
and can therefore be accessed through the ``Molecule/Save molecule ..."
menu items. The script presents the dialog shown in Fig. 16
which allows setting of various options for GAUSSIAN 98. This script
is courtesy of Stephan Schenk (firstname.lastname@example.org).
- ... presented4
script requires Tkinter and the Python Mega Widgets (Pmw) to be installed. Tkinter
is usually available with Python. The Python Mega Widgets can be found at
Jörg-Rüdiger Hill Fri Oct 31 14:19:21 CET 2003