djay0529 / mdanalysis

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speed up GRO/PDB file loading #212

Open GoogleCodeExporter opened 9 years ago

GoogleCodeExporter commented 9 years ago
I don't think this is a big surprise if I say that loading a gro file in 
MDAnalysis can be painfully slow.
I think there is place for enhancement and that it will be a good idea to have 
a fast and reliable solution working for release 1.0.

Original issue reported on code.google.com by sebastie...@gmail.com on 5 Feb 2015 at 4:23

GoogleCodeExporter commented 9 years ago

Original comment by richardjgowers on 5 Feb 2015 at 4:31

GoogleCodeExporter commented 9 years ago
I'm rejigging the topology readers into a class based structure for 0.9

Original comment by richardjgowers on 5 Feb 2015 at 4:32

GoogleCodeExporter commented 9 years ago
+1 for faster GRO (and PDB) readers (both as coordinates and topology readers). 
Probably cython would already provide a good compromise between ease of 
implementation and speed. 

This would be a very useful improvement for users (and also make interactive 
work much less painful).

Original comment by orbeckst on 5 Feb 2015 at 5:28

GoogleCodeExporter commented 9 years ago

Original comment by orbeckst on 5 Feb 2015 at 5:28

GoogleCodeExporter commented 9 years ago

Original comment by orbeckst on 10 Feb 2015 at 2:17