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SVN archive Commit Log


Commit Date  
[r27061] by bugman

Created the Structure.test_displacement_molecules system test.

This will be used to implement the new molecules argument for the structure.displacement user
function.

2014-12-10 16:20:19 Tree
[r27060] by bugman

Removed some temporary printouts from the structure.align user function.

2014-12-10 16:07:08 Tree
[r27059] by bugman

Implemented the new molecules argument for the structure.rmsd user function.

This allows the RMSD between different molecules rather than different models to be calculated,
extending the functionality of this user function.

2014-12-10 16:03:24 Tree
[r27058] by bugman

Created the Structure.test_rmsd_molecules system test.

This will be used to implement a new molecules argument for the structure.rmsd user function so that
the RMSD between different molecules rather than different models can be calculated.

2014-12-10 15:37:18 Tree
[r27057] by bugman

Implemented the new molecules argument for the structure.align user function.

In addition to accepting the new argument, the user function backend has been redesigned for
flexibility. The assembly of coordinates and final rotations and translations now consist of three
loops over desired data pipes, all models, and all molecules. If the models or molecules arguments
are supplied, then the models or molecules in the loop which do not match are skipped. This logic
simplifies and cleans up the backend.

2014-12-10 14:56:46 Tree
[r27056] by bugman

Change to the Structure.test_align system test.

The molecules argument for the structure.align user function has been changed to match the models
argument, in that it now needs to be a list of lists with the first dimension matching the pipes
argument. This change is to help with the implementation of the new structure.align functionality.

2014-12-10 14:53:34 Tree
[r27055] by bugman

Some more fixes for the Structure.test_align_molecules system test.

2014-12-10 13:12:18 Tree
[r27054] by bugman

More changes for the new Structure.test_align_molecules system test.

2014-12-10 13:11:11 Tree
[r27053] by bugman

Modified the Structure.test_align_molecules system test.

This now simultaneously checks both the pipes and molecules arguments to the structure.align user
function.

2014-12-10 13:05:33 Tree
[r27052] by bugman

Created the Structure.test_align_molecules system test.

This will be used to extend the functionality of the structure.align user function to be able to
align different molecules in the same data pipe, rather than requiring either models or identically
named structures in different data pipes.

2014-12-10 12:58:30 Tree
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