r14941 - /1.3/generic_fns/structure/internal.py -- October 28, 2011 - 16:12

Author: bugman
Date: Fri Oct 28 16:12:15 2011
New Revision: 14941

URL: http://svn.gna.org/viewcvs/relax?rev=14941&view=rev
Log:
The internal structural object no longer requires the 'ATOM' PDB record for 
creating PDB files.

This affects the structure.write_pdb user function.


Modified:
    1.3/generic_fns/structure/internal.py

Modified: 1.3/generic_fns/structure/internal.py
URL: 
http://svn.gna.org/viewcvs/relax/1.3/generic_fns/structure/internal.py?rev=14941&r1=14940&r2=14941&view=diff
==============================================================================
--- 1.3/generic_fns/structure/internal.py (original)
+++ 1.3/generic_fns/structure/internal.py Fri Oct 28 16:12:15 2011
@@ -1357,7 +1357,7 @@
                 atom_record = False
                 for i in xrange(len(mol.atom_name)):
                     # Write the ATOM record.
-                    if mol.pdb_record[i] == 'ATOM':
+                    if mol.pdb_record[i] in [None, 'ATOM']:
                         atom_record = True
                         file.write("%-6s%5s %4s%1s%3s %1s%4s%1s   
%8.3f%8.3f%8.3f%6.2f%6.2f      %4s%2s%2s\n" % ('ATOM', mol.atom_num[i], 
self._translate(mol.atom_name[i]), '', self._translate(mol.res_name[i]), 
self._translate(mol.chain_id[i]), self._translate(mol.res_num[i]), '', 
self._translate(mol.x[i], 'float'), self._translate(mol.y[i], 'float'), 
self._translate(mol.z[i], 'float'), 1.0, 0, self._translate(mol.seg_id[i]), 
self._translate(mol.element[i]), ''))
                         num_atom = num_atom + 1