r22046 - in /branches/double_rotor: ./ lib/geometry/ lib/structure/internal/ lib/structure/represent/ test_suite/shared_data... -- January 24, 2014 - 15:37

Author: bugman
Date: Fri Jan 24 15:37:48 2014
New Revision: 22046

URL: http://svn.gna.org/viewcvs/relax?rev=22046&view=rev
Log:
Merged revisions 22041-22045 via svnmerge from 
svn+ssh://bugman@xxxxxxxxxxx/svn/relax/trunk

........
  r22041 | bugman | 2014-01-23 14:27:58 +0100 (Thu, 23 Jan 2014) | 5 lines
  
  Created the lib.geometry.vectors.unit_vector_from_2point() function.
  
  This is used to quickly calculate the unit vector between two points.
........
  r22042 | bugman | 2014-01-23 15:35:52 +0100 (Thu, 23 Jan 2014) | 5 lines
  
  The lib.structure.represent.rotor.rotor_pdb() function can now handle 
multiple rotors.
  
  Previously this function would fail if called twice with the same 
structural object.
........
  r22043 | bugman | 2014-01-23 15:37:00 +0100 (Thu, 23 Jan 2014) | 5 lines
  
  Added the has_molecule() method to the relax internal structural object.
  
  This is used to quickly check if a molecule name already exists in the 
structural object.
........
  r22044 | bugman | 2014-01-24 11:50:00 +0100 (Fri, 24 Jan 2014) | 5 lines
  
  More improvements for handling multiple rotors in the 
lib.structure.represent.rotor.rotor_pdb() function.
  
  The atom numbering is now better handled.
........
  r22045 | bugman | 2014-01-24 14:33:51 +0100 (Fri, 24 Jan 2014) | 11 lines
  
  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:
    branches/double_rotor/   (props changed)
    branches/double_rotor/lib/geometry/vectors.py
    branches/double_rotor/lib/structure/internal/object.py
    branches/double_rotor/lib/structure/represent/rotor.py
    
branches/double_rotor/test_suite/shared_data/structures/diff_tensors/ellipsoid.pdb
    
branches/double_rotor/test_suite/shared_data/structures/diff_tensors/sphere.pdb
    
branches/double_rotor/test_suite/shared_data/structures/diff_tensors/spheroid.pdb
    branches/double_rotor/test_suite/system_tests/structure.py

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

Modified: branches/double_rotor/lib/geometry/vectors.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/lib/geometry/vectors.py?rev=22046&r1=22045&r2=22046&view=diff

Modified: branches/double_rotor/lib/structure/internal/object.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/lib/structure/internal/object.py?rev=22046&r1=22045&r2=22046&view=diff

Modified: branches/double_rotor/lib/structure/represent/rotor.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/lib/structure/represent/rotor.py?rev=22046&r1=22045&r2=22046&view=diff

Modified: 
branches/double_rotor/test_suite/shared_data/structures/diff_tensors/ellipsoid.pdb
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/shared_data/structures/diff_tensors/ellipsoid.pdb?rev=22046&r1=22045&r2=22046&view=diff

Modified: 
branches/double_rotor/test_suite/shared_data/structures/diff_tensors/sphere.pdb
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/shared_data/structures/diff_tensors/sphere.pdb?rev=22046&r1=22045&r2=22046&view=diff

Modified: 
branches/double_rotor/test_suite/shared_data/structures/diff_tensors/spheroid.pdb
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/shared_data/structures/diff_tensors/spheroid.pdb?rev=22046&r1=22045&r2=22046&view=diff

Modified: branches/double_rotor/test_suite/system_tests/structure.py
URL: 
http://svn.gna.org/viewcvs/relax/branches/double_rotor/test_suite/system_tests/structure.py?rev=22046&r1=22045&r2=22046&view=diff