I first started thinking about this program while working on my master thesis.

I'm doing computational chemistry research and have to work frequently with xyz coordinate files. Many times it came to my mind that things would be much simpler if a certain atom could lie in a certain position compared to the principle axes. Doing this requires some simple, but time consuming, mathematics. Ideally this could be done by my computer. Due to a lack of time during my master thesis I did'nt start programming yet.

Nowadays I'm still working with computational chemistry and I decided it would be time to write my little program. And here we are, a first version has been released. It's still very basical, but does everything I need it to do and it's already much more user friendly than some other program I have been using for this purpose :-) But there are always improvements to be made (see future goals).

Download:

xyz-ops version 0.2

Release Notes: Release v0.2: Calculate angle between two vectors. Project a vector onto a plane (xy,xz,yz) and calculate the angle between the projection and one of the major axes. Rotate a certain atom onto a certain axis. Release v0.1: Read coordinates from a standardized xyz coordinate file. Display coordinates on screen. Translate the system (by centering a certain atom). Rotate the system around the principal cartesian axes. Convert between atomic units and angstrom. Save the coordinates to a file. CVS: 23-09-2002: K. Somers added a great future. Now we're able to rotate a certain atom to a certain axis. 20-09-2002: K. Somers joined the project. Added functions to calculate some angles.

Future Goals: Design a graphical user interface. Adapt the program to be more flexible towards the input files. Allow output to a variety of formats. ...

This site is hosted by:


Webmaster:Kris Gaethofs
Last Updated: 26 september 2002