Commit | Date | |
---|---|---|
[r27067]
by
bugman
Shifted the atomic assembly code from the structure.align user function into its own function. The new function assemble_coordinates() of the pipe_control.structure.main module will be used to |
2014-12-11 07:58:36 | Tree |
[r27066]
by
bugman
Implemented the molecules argument for the structure.find_pivot user function. This allows the motional pivot optimisation between different molecules rather than different |
2014-12-11 07:41:07 | Tree |
[r27065]
by
bugman
Increased the precision of pivot optimisation in the Structure.test_find_pivot_molecules system test. |
2014-12-11 07:37:45 | Tree |
[r27064]
by
bugman
Created the Structure.test_find_pivot_molecules system test. This will be used to implement support for a molecules argument in the structure.find_pivot user |
2014-12-10 17:57:14 | Tree |
[r27063]
by
bugman
Created the Structure.test_find_pivot system test. This is to check the structure.find_pivot user function as this algorithm is currently not being |
2014-12-10 17:53:48 | Tree |
[r27062]
by
bugman
Implemented the molecules argument for the structure.displacement user function. This allows the displacements (translations and rotations) to be calculated between different |
2014-12-10 16:34:55 | Tree |
[r27061]
by
bugman
Created the Structure.test_displacement_molecules system test. This will be used to implement the new molecules argument for the structure.displacement user |
2014-12-10 16:20:19 | Tree |
2014-12-10 16:07:08 | Tree | |
[r27059]
by
bugman
Implemented the new molecules argument for the structure.rmsd user function. This allows the RMSD between different molecules rather than different models to be calculated, |
2014-12-10 16:03:24 | Tree |
[r27058]
by
bugman
Created the Structure.test_rmsd_molecules system test. This will be used to implement a new molecules argument for the structure.rmsd user function so that |
2014-12-10 15:37:18 | Tree |