URL:
<http://gna.org/bugs/?21522>
Summary: Incorrect atom count in the MASTER record for PDB
files with multiple models.
Project: relax
Submitted by: bugman
Submitted on: Tue 21 Jan 2014 09:04:40 AM GMT
Category: relax's source code
Severity: 3 - Normal
Priority: 5 - Normal
Status: None
Privacy: Public
Assigned to: bugman
Originator Name:
Originator Email:
Open/Closed: Open
Discussion Lock: Any
Release: 3.1.3
Operating System: All systems
_______________________________________________________
Details:
The MASTER record created by the structure.write_pdb user function has the
incorrect number of ATOM and HETATM records in the MASTER record
(http://www.nmr-relax.com/api/3.0/lib.structure.pdb_write-module.html#master).
For example, the following code:
pipe.create('PDB models', 'N-state')
structure.add_model(model_num=1)
structure.add_model(model_num=2)
structure.add_atom(atom_name='N', res_name='Pro', res_num=2, pos=[1., 2., 3.],
element='N')
structure.write_pdb('aaa.pdb', force=True)
Will produce the PDB file:
REMARK 4 THIS FILE COMPLIES WITH FORMAT V. 3.30, JUL-2011.
REMARK 40 CREATED BY RELAX (HTTP://WWW.NMR-RELAX.COM).
MODEL 1
ATOM 1 N Pro 2 1.000 2.000 3.000 1.00 0.00 N
TER 2 Pro 2
ENDMDL
MODEL 2
ATOM 1 N Pro 2 1.000 2.000 3.000 1.00 0.00 N
TER 2 Pro 2
ENDMDL
MASTER 0 0 0 0 0 0 0 0 2 2 0 0
END
The numCoord and numTer values of 2 should both actually be 1.
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<http://gna.org/bugs/?21522>
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