Commit | Date | |
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[r27070]
by
bugman
Shift of the atomic coordinate assembly code into the relax library. Most of the pipe_control.structure.main.assemble_coordinates() function has been shifted into the This code abstraction increases the usefulness of the atomic coordinate assembly and allows it to be |
2014-12-11 08:44:53 | Tree |
[r27069]
by
bugman
Converted the structure.find_pivot user function to the new pipes/models/molecules/atom_id design. This allows the motional pivot algorithm to work on atomic coordinates from different data pipes, The Structure.test_find_pivot and Structure.test_find_pivot_molecules system tests have been updated |
2014-12-11 08:25:06 | Tree |
[r27068]
by
bugman
Changed the argument order for the structure.align user function. The standardised order will now be pipes, models, molecules, atom_id, etc. |
2014-12-11 08:04:35 | Tree |
[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 |