Commit | Date | |
---|---|---|
[r27101]
by
bugman
Added the displace_id argument to the structure.align and structure.superimpose user functions. This gives both of these user functions finer control over which atoms are translated and rotated by |
2014-12-11 18:37:46 | Tree |
[r27100]
by
bugman
Modified some system tests of the structure.align and structure.superimpose user functions. The displace_id argument has been introduced for both of these user functions for finer control over |
2014-12-11 18:10:37 | Tree |
[r27099]
by
bugman
Modified the Structure.test_superimpose_fit_to_mean system test. This is also to demonstrate a bug, this time in the structure.superimpose user function, in which |
2014-12-11 18:01:54 | Tree |
[r27098]
by
bugman
Modified the Structure.test_align system test to show a failure of the structure.align user function. The alignment causes all atoms in the structural object to be translated and rotated, whereas it |
2014-12-11 17:55:25 | Tree |
2014-12-11 16:28:11 | Tree | |
[r27096]
by
bugman
Fix for the Structure.test_displacement system test for the assemble_coord_array() function bugfix. |
2014-12-11 16:27:46 | Tree |
[r27095]
by
bugman
Fix for the IDs returned by lib.structure.internal.coordinates.assemble_coord_array(). The list of unique structure IDs was being incorrectly constructed if multiple molecules are present |
2014-12-11 16:27:20 | Tree |
[r27094]
by
bugman
Converted the structure.web_of_motion user function to the new pipe/model/molecule/atom_id design. This allows the web of motion representation to work on atomic coordinates from different data The Structure.test_web_of_motion_12, Structure.test_web_of_motion_13, and |
2014-12-11 16:13:55 | Tree |
[r27093]
by
bugman
Bug fix for the lib.arg_check.is_int_list() function for checking a list of lists. This is used to check user function arguments, but was causing a RelaxError to be raised for all |
2014-12-11 15:23:46 | Tree |
[r27092]
by
bugman
Fix for the structure.align user function if no data pipes are supplied. The pipes list was no longer being created as it was shifted to the assemble_coordinates() function, |
2014-12-11 15:03:42 | Tree |