AlphaBetaTest / cing

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Failed to get cv for backbone dihedrals for non-standard residue like cPro #270

Closed GoogleCodeExporter closed 9 years ago

GoogleCodeExporter commented 9 years ago
What steps will reproduce the problem?
1. Run:
cing --nosave --ipython -n $x --initPDB pdb$x.ent --ranges cv -v 9

What is the expected output? What do you see instead?

DEBUG: Skipping setCvBackboneSidechain for non-protein residue: PCA1
DEBUG: Pro cv phi,psi,avg 0.000803660132528 0.559896563057 0.227962319309 PRO13
DEBUG: Pro cv phi,psi,avg 0.182255539359 0.0752091465634 0.127089888503 PRO23
WARNING: Molecule.updateAll: <Dihedral PRO13.OMEGA: 0.1, 0.00> changed to 
<Residue A.cPRO13>
DEBUG: Pro cv phi,psi,avg 0.000803660132528 0.559896563057 0.227962319309 PRO13
==> Calculating rmsd's (ranges: None, models: 0-4)
DEBUG: Found cv list:  0.00  0.35  0.69  0.77  0.15  0.15  0.00  0.02  0.02  
0.07  0.22  0.18  0.00  0.39  0.42  0.13  0.00  0.63  0.30  0.13  0.04  0.59  
0.13  0.02  0.00  0.49  0.32  0.18  0.28  0.03  0.02  0.11  0.27  0.06  0.01  
0.00  0.01  0.01  0.00  0.01  0.01  0.01  0.01  0.22  0.31  0.07  0.38  0.30  
0.16  0.16  0.26  0.37  0.25  0.11  0.33  0.04  0.00
Ranges reset from cv to 1,6-13,16,20,24-25,29-45,50,55-57
----------- Project: 1bus -----------
created:    Mon Nov 29 18:12:39 2010
molecules:  [<Molecule "pdb1bus" (C:1,R:57,A:1189,M:5)>]
peaks:      []
distances:  []
dihedrals:  []
rdcs:       []
coplanars:  []
-------------------------------------
DEBUG: p.molecule.ranges: 1,6-13,16,20,24-25,29-45,50,55-57
--------Dropping to IPython--------

CING 1> r = mol.A.cPRO13

CING 2> r.getDeepByKeysOrDefault(0.0,CV_BACKBONE_STR) 
Out[2]: 0.0

Expected 0.23 previously set but must have been nuked by mutation.

Original issue reported on code.google.com by jurge...@gmail.com on 29 Nov 2010 at 5:16

GoogleCodeExporter commented 9 years ago
Not that important. cPro is about as abundant as an uncommon residue and I have 
limited time for them.

Original comment by jurge...@gmail.com on 4 Feb 2011 at 3:17

GoogleCodeExporter commented 9 years ago

Original comment by jurge...@gmail.com on 4 Feb 2011 at 3:17