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 :)
Try
python setup.py build
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
pip install pillow pip install cython pip install PyOpenGL pip install mdanalysis # install freeglut and glew python setup.py build_ext --inplace --verbose
python qutemol.py 1crn.pdb 0 0
# pygfx pip install -U pygfx glfw pip install pylinalg pip install gemmi python multi_select.py
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