A Python port of C++ QuteMol
- Author
Naveen Michaud-Agrawal
- Year
2007
- License
GPL v2
Warning
Code is broken but might be useful as a starting point for new projects. Use the Issue Tracker to start a discussion or fork and send pull requests or make it your own!
Naveen wrote the code some time in 2007 and it is made public with his permission. He says:
pyQuteMol was a direct port of the C++ Qutemol (http://qutemol.sourceforge.net/), so I guess it falls under the same license (GPL)? Most of the interesting work is done in the shader code which was copied verbatim from Qutemol (my only improvement was using numpy arrays to populate the opengl buffers so I could hook it into MDAnalysis to animate trajectories). The code should be workable if somebody is familiar with OpenGL (particularly the new programmable pipeline) and how to set it up in python (I think I had a port to pyglet at one point since that supported vertex and fragment shaders). Feel free to use/abuse as you see fit (I guess within the constraints of the GPL :)
Note
Installation is broken. The description here outlines how it should have worked.
Try :
python setup.py buildCompiling on Mac OS X 10.6.5 with MacPorts failed because glewpy appears to be broken and glewpy is not maintained anymore (Macports Ticket 18066). Perhaps it needs to be rewritten with PyOpenGL?
Usage:
qutemol.py PREFIX IS_TRJ IS_COARSEGRAIN- PREFIX: Looks for
PREFIX.pdborPREFIX.psf PREFIX.dcd. - IS_TRJ: 0: look for pdb; 1: look for psf/dcd combo
- IS_COARSEGRAIN: 0: atomistic; 1: hacks for coarse grained structures