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SVN archive Commit Log


Commit Date  
[r14925] by bugman

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

This only implements the 'fit to first' algorithm. The 'fit to mean' is yet to be implemented.

2011-10-26 10:24:24 Tree
[r14924] by bugman

Shifted the structural API calc_displacement() method into the main module.

2011-10-26 09:51:44 Tree
[r14923] by bugman

Created the arg_check.is_int_list() function for checking for lists of integers.

2011-10-26 09:40:17 Tree
[r14922] by bugman

Implemented the front end of the structure.superimpose user function.

2011-10-26 09:25:27 Tree
[r14921] by bugman

The Structure.test_superimpose_fit_to_first system test is now testing the backbone heavy atom fit.

2011-10-26 09:25:07 Tree
[r14920] by bugman

Created the Structure.test_superimpose_fit_to_first system test.

The structure.superimpose user function doesn't exist yet, but all the necessary algorithms are
already in relax.

2011-10-26 08:49:27 Tree
[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
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