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 |
2011-10-26 09:51:44 | Tree | |
2011-10-26 09:40:17 | Tree | |
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 |
2011-10-26 08:49:27 | Tree |
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 |
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 |
2011-10-25 14:41:43 | Tree |