relax SVN archive

svn+ssh://bugman@.../svn/relax/trunk

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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.
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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.
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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.
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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.
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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.
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