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Commit Date  
[r14919] by bugman

Shifted out the Kabsch superimposition code into its own module.

2011-10-26 08:38:16 Tree
[r14918] by bugman

Added the centroid arg to the structure.displacement user function for pivoted motions.

By specifying the centroid position for all structures, a pivoted motion is assumed. All
displacements will be zero, and the angles will be that of the pivoting motion.

2011-10-26 08:25:23 Tree
[r14917] by bugman

The Structure.test_displacement() system test is now checking all of the numerical results.

2011-10-25 14:49:29 Tree
[r14916] by bugman

Fixes for the structure.displacement user function.

The rotations are now correctly calculated - the problem was that the numpy SVD is not transposing
the last matrix v. The technique is now labelled as the Kabsch algorithm.

2011-10-25 14:41:43 Tree
[r14915] by bugman

The structural model displacement data structure is now restored from the XML save files.

There are a few fixes for the to_xml() methods as well.

2011-10-25 14:24:30 Tree
[r14914] by bugman

Expanded the Structure.test_displacement() system test to test the XML save files.

2011-10-25 12:58:38 Tree
[r14913] by bugman

The structural model displacement objects are now stored in the relax XML save files.

2011-10-25 12:43:10 Tree
[r14912] by bugman

Implemented the back end of the structure.displacement user function.

This will still require some debugging, and the data objects will need to be stored in the XML save
files.

2011-10-25 12:20:22 Tree
[r14911] by bugman

Created the Structure.test_displacement() system test for checking the structure.displacement uf.

2011-10-25 09:55:00 Tree
[r14910] by bugman

Added the atom_id arg to the new structure.displacement user function front end.

This will be used to restrict the calculation to subsets of all atoms.

2011-10-25 09:08:47 Tree
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