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Commit Date  
[r27087] by bugman

Fixes for the structure.superimpose and structure.align user functions.

The fit_to_mean() and fit_to_first() functions of lib.structure.superimpose where being incorrectly
called, in that they expect a list of elements and not lists of lists.

2014-12-11 10:49:26 Tree
[r27086] by bugman

Modified the Structure.test_bug_22070_structure_superimpose_after_deletion system test.

This now calls the structure.align user function after calling the structure.superimpose user
function to better test a condition that can trigger bugs.

2014-12-11 10:46:04 Tree
[r27085] by bugman

Documentation fix for the assemble_coord_array() function.

The return values for lib.structure.internal.coordinates.assemble_coord_array() were incorrectly
documented.

2014-12-11 10:42:40 Tree
[r27084] by bugman

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

The user function arguments have not changed, however the backend now uses the new
pipe_control.structure.main.assemble_coordinates() function. This is to simply decrease the number
of failure points possible in the structure user functions. The change has no effect on the user
function use or results.

2014-12-11 10:37:33 Tree
[r27083] by bugman

Created the internal structural object model_list() method.

This is to simplify the assembly of a list of all current models in the structural object.

2014-12-11 10:34:24 Tree
[r27082] by bugman

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

This allows the RMSD calculation to work on atomic coordinates from different data pipes, different
structural models, and different molecules. The user function backend uses the new
pipe_control.structure.main.assemble_coordinates() function.

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

2014-12-11 10:20:03 Tree
[r27081] by bugman

Docstring spelling fixes for the steady-state NOE and relaxation curve-fitting auto-analyses.

2014-12-11 10:03:54 Tree
[r27080] by bugman

Updated the Structure.test_displacement_molecules system test.

This is for the changes to the structure.displacement user function.

2014-12-11 09:55:53 Tree
[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
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