r22045 - in /trunk: lib/structure/internal/ test_suite/shared_data/structures/diff_tensors/ test_suite/system_tests/ -- January 24, 2014 - 14:33

Author: bugman
Date: Fri Jan 24 14:33:51 2014
New Revision: 22045

URL: http://svn.gna.org/viewcvs/relax?rev=22045&view=rev
Log:
Better support for the writing out of multiple molecules by the 
structure.write_pdb user function.

This is for the internal structural object write_pdb() method.  Now each 
molecule is assigned a
different chain ID in the PDB file, and the chain IDs loaded into the 
structural object are ignored.
The chain IDs should however be preserved when using structure.read_pdb 
followed by
structure.write_pdb, without storing the ID.

A number of the Structure system tests had to be updated, as now the relax 
generated PDB files will
always write out a chain ID.


Modified:
    trunk/lib/structure/internal/object.py
    trunk/test_suite/shared_data/structures/diff_tensors/ellipsoid.pdb
    trunk/test_suite/shared_data/structures/diff_tensors/sphere.pdb
    trunk/test_suite/shared_data/structures/diff_tensors/spheroid.pdb
    trunk/test_suite/system_tests/structure.py

[This mail would be too long, it was shortened to contain the URLs only.]

Modified: trunk/lib/structure/internal/object.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/lib/structure/internal/object.py?rev=22045&r1=22044&r2=22045&view=diff

Modified: trunk/test_suite/shared_data/structures/diff_tensors/ellipsoid.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/diff_tensors/ellipsoid.pdb?rev=22045&r1=22044&r2=22045&view=diff

Modified: trunk/test_suite/shared_data/structures/diff_tensors/sphere.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/diff_tensors/sphere.pdb?rev=22045&r1=22044&r2=22045&view=diff

Modified: trunk/test_suite/shared_data/structures/diff_tensors/spheroid.pdb
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/shared_data/structures/diff_tensors/spheroid.pdb?rev=22045&r1=22044&r2=22045&view=diff

Modified: trunk/test_suite/system_tests/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/trunk/test_suite/system_tests/structure.py?rev=22045&r1=22044&r2=22045&view=diff