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Commit Date  
[r27079] by bugman

Another refinement for the structure ID strings returned by the assemble_coord_array() function.

2014-12-11 09:55:24 Tree
[r27078] by bugman

Converted the structure.displacement user function to the new pipes/models/molecules/atom_id design.

This allows the displacements to be calculated between atomic coordinates from different data pipes,
different structural models, and different molecules. The user function backend has been hugely
simplified as it now uses the new pipe_control.structure.main.assemble_coordinates() function.

The Structure.test_displacement system test has been updated for the user function argument changes.

2014-12-11 09:50:16 Tree
[r27077] by bugman

Converted the internal structural displacement object to use unique IDs rather than model numbers.

This allows the object to be much more flexible in what types of structures it can handle. This is
in preparation for a change in the structure.displacement user function.

2014-12-11 09:48:26 Tree
[r27076] by bugman

More improvements for the structure ID strings returned by the assemble_coord_array() function.

2014-12-11 09:43:48 Tree
[r27075] by bugman

More improvements for the structure ID strings returned by the assemble_coord_array() function.

2014-12-11 09:38:43 Tree
[r27074] by bugman

Changed the structure ID strings returned by the assemble_coord_array() function.

This is from the lib.structure.internal.coordinates module. The structural object name is only
included if more than one structural object has been supplied.

2014-12-11 09:33:05 Tree
[r27073] by bugman

The coordinate assembly function now returns list of unique IDs.

This is for each structural object, model and molecule.

2014-12-11 09:20:56 Tree
[r27072] by bugman

Comment fix.

2014-12-11 09:02:23 Tree
[r27071] by bugman

Tooltip standardisation for the structure.align and structure.find_pivot user functions.

2014-12-11 08:49:08 Tree
[r27070] by bugman

Shift of the atomic coordinate assembly code into the relax library.

Most of the pipe_control.structure.main.assemble_coordinates() function has been shifted into the
assemble_coord_array() function of the new lib.structure.internal.coordinates module. The
pipe_control function now only checks the arguments and assembles the structural objects from the
relax data store, and then calls assemble_coord_array() to do all of the work.

This code abstraction increases the usefulness of the atomic coordinate assembly and allows it to be
significantly expanded in the future, for example by being able to take sequence alignments into
consideration.

2014-12-11 08:44:53 Tree
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