Author: bugman
Date: Wed Oct 1 19:44:39 2014
New Revision: 26121
URL: http://svn.gna.org/viewcvs/relax?rev=26121&view=rev
Log:
Bug fix for the CONECT records created by the structure.write_pdb user function.
The atom numbers inside the structural object were being used for the CONECT
records rather than the
atom numbers used within the PDB file.
Modified:
trunk/lib/structure/internal/object.py
Modified: trunk/lib/structure/internal/object.py
URL:
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=26121&r1=26120&r2=26121&view=diff
==============================================================================
--- trunk/lib/structure/internal/object.py (original)
+++ trunk/lib/structure/internal/object.py Wed Oct 1 19:44:39 2014
@@ -2937,11 +2937,7 @@
# Convert the atom indices to atom numbers.
for k in range(4):
if bonded[k] != '':
- if mol.atom_num[bonded[k]] != None:
- bonded[k] = mol.atom_num[bonded[k]]
- else:
- bonded[k] = bonded[k] + 1
- bonded_shifted[k] = bonded[k] +
atom_counts[index]
+ bonded_shifted[k] = bonded[k] + 1 +
atom_counts[index]
# Write the CONECT record.
pdb_write.conect(file, serial=i+1+atom_counts[index],
bonded1=bonded_shifted[0], bonded2=bonded_shifted[1],
bonded3=bonded_shifted[2], bonded4=bonded_shifted[3])
_______________________________________________
relax (http://www.nmr-relax.com)
This is the relax-commits mailing list
[email protected]
To unsubscribe from this list, get a password
reminder, or change your subscription options,
visit the list information page at
https://mail.gna.org/listinfo/relax-commits
