Commit | Date | |
---|---|---|
[r26324]
by
bugman
Modified the internal structural object backend for the structure.read_pdb user function. The MolContainer._det_pdb_element() method for handling PDB files with missing element information |
2014-10-21 12:17:49 | Tree |
[r26323]
by
bugman
Added 4 unit tests to the _lib.test_periodic_table module for the Periodic_table.has_element() method. |
2014-10-21 11:57:05 | Tree |
[r26322]
by
bugman
Created the Periodic_table.has_element() method for the lib.periodic_table module. This is used to simply check if a given symbol exists as an atom in the periodic table. |
2014-10-21 11:52:10 | Tree |
[r26321]
by
bugman
Bug fix for the structure.align user function for when no data pipes are supplied. |
2014-10-21 06:58:14 | Tree |
[r26320]
by
bugman
The compression level for results files can now be set in the frame order auto-analysis. This is via the new argument results_compress_type, which is used to set the compress_type argument |
2014-10-20 14:45:49 | Tree |
[r26319]
by
bugman
The intermediate results are no longer stored in the Frame_order.test_auto_analysis system test. This drops the test timing on one system from ~190 seconds to ~50 seconds. |
2014-10-20 14:24:11 | Tree |
[r26318]
by
bugman
The intermediate results storing can now be turned off in the frame order auto-analysis. The new store_intermediate Boolean argument has been added to the analysis to allow the storage of |
2014-10-20 14:23:08 | Tree |
[r26317]
by
bugman
The grid search can now be skipped for the rigid model in the frame order auto-analysis. If the input 3D structures are close to the real solution, the grid search over the translational |
2014-10-20 13:15:21 | Tree |
[r26316]
by
bugman
Created the Optimisation.has_grid() method for the frame order auto-analysis. This is used to test if the optimisation settings object has a grid search defined. |
2014-10-20 13:11:58 | Tree |
[r26315]
by
bugman
Speed up of the Frame_order.test_auto_analysis system test. The splitting of the rigid model grid search into rotation and translation parts has been |
2014-10-20 12:45:24 | Tree |