HADDOCK AIR restraints slow CING to a crawl

VuisterLab / cing

Automated Validation of NMR Structures

http://nmr.le.ac.uk

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HADDOCK AIR restraints slow CING to a crawl #324

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago

What steps will reproduce the problem?
1. The DOCR xml files likely include references to ALL_ATOMS as in the NMR-STAR 
version. This has never been efficiently accounted for in CING. Therefore e.g. 
entry 2bgf takes about 4 hours mostly going over all atoms. We should probably 
optimize the code.

Original issue reported on code.google.com by jurge...@gmail.com on 24 Feb 2012 at 12:50

GoogleCodeExporter commented 9 years ago

Worked around as per revision 1142.

Original comment by jurge...@gmail.com on 24 Feb 2012 at 1:19