[bug #24300] Failure of the structure.read_pdb user function with merge=True and multiple structures and multiple models.

Edward d Auvergne

2016-01-11 08:36:23 UTC

URL:
<http://gna.org/bugs/?24300>

Summary: Failure of the structure.read_pdb user function with
merge=True and multiple structures and multiple models.
Project: relax
Submitted by: bugman
Submitted on: Mon 11 Jan 2016 08:36:23 AM UTC
Category: relax's source code
Specific analysis category: All analyses
Priority: 3 - Low
Severity: 2 - Minor
Status: In Progress
Assigned to: bugman
Originator Name:
Originator Email:
Open/Closed: Open
Release: 4.0.1
Discussion Lock: Any
Operating System: All systems

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Details:

The error is:

relax> structure.read_pdb(file='C-dom.pdb', dir=None, read_mol=None,
set_mol_name=['CaM A', 'CaM B', 'CaM C'], read_model=None, set_model_num=None,
alt_loc=None, verbosity=1, merge=True)

Internal relax PDB parser.
Opening the file 'C-dom.pdb' for reading.
Merging with molecule 'CaM A' of model 1 (from the original molecule number 1
of model 1).
Merging with molecule 'CaM B' of model 1 (from the original molecule number 2
of model 1).
Merging with molecule 'CaM C' of model 1 (from the original molecule number 3
of model 1).
Merging with molecule 'CaM A' of model 2 (from the original molecule number 1
of model 2).
RelaxError: The new molecule name of 'CaM A' in model 2 does not match the
corresponding molecule's name of 'CaM C' in model 1.

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<http://gna.org/bugs/?24300>

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