Commit | Date | |
---|---|---|
[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 |
[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 |
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 |
[r14909]
by
bugman
Created the front end for the new structure.displacement user function. This is used to calculate the rotational and translational displacement between two models. |
2011-10-25 09:02:49 | Tree |