relax / SVN archive Commit Log

Commit	Date
[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 these results to be turned on or off.	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 and rotation parameters of the rigid model could be skipped. This speeds up the analysis and can help find the real solution in problematic cases.	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 reactivated.	2014-10-20 12:45:24	Tree
[r26314] by bugman The splitting of the rigid model grid search into rotation and translation parts is now optional. In the frame order auto-analysis, the rigid_grid_split argument has been introduced. The alternating algorithm of performing a grid search over the rotational space followed by translation is now optional and turned off by default. The reason is because the global minimum is sometimes missed with this shortcut algorithm.	2014-10-20 09:52:52	Tree
[r26313] by bugman The simulation is now turned of for intermediate results in the frame order auto-analysis. The intermediate results are only for checking, so for these the full pseudo-Brownian dynamics simulations are not required. The simulation flag has been introduced into the results_output() method of the auto-analysis to control this.	2014-10-20 07:54:11	Tree
[r26312] by bugman Fix for the recently broken (r26306) Relax_disp.test_tp02_data_to_tp02 system test. The data pipe bundle variable was no longer defined, so now it is retrieved using the pipe_control.pipes.get_bundle() function.	2014-10-18 08:22:07	Tree
[r26311] by bugman Modified the pipe_control.pipes.get_bundle() function to operate when no pipe is supplied. In this case, the pipe bundle that the current data pipe belongs to will be returned.	2014-10-18 08:20:36	Tree
[r26310] by bugman Fix for the GUI test base class new_analysis_wizard() method for relaxation dispersion analyses.	2014-10-17 18:22:56	Tree
[r26309] by bugman The gui.misc.bitmap_setup() function can now be used outside of the GUI.	2014-10-17 14:55:44	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
these results to be turned on or off.

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
and rotation parameters of the rigid model could be skipped. This speeds up the analysis and can
help find the real solution in problematic cases.

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
reactivated.

2014-10-20 12:45:24

Tree

[r26314] by bugman

The splitting of the rigid model grid search into rotation and translation parts is now optional.

In the frame order auto-analysis, the rigid_grid_split argument has been introduced. The
alternating algorithm of performing a grid search over the rotational space followed by translation
is now optional and turned off by default. The reason is because the global minimum is sometimes
missed with this shortcut algorithm.

2014-10-20 09:52:52

Tree

[r26313] by bugman

The simulation is now turned of for intermediate results in the frame order auto-analysis.

The intermediate results are only for checking, so for these the full pseudo-Brownian dynamics
simulations are not required. The simulation flag has been introduced into the results_output()
method of the auto-analysis to control this.

2014-10-20 07:54:11

Tree

[r26312] by bugman

Fix for the recently broken (r26306) Relax_disp.test_tp02_data_to_tp02 system test.

The data pipe bundle variable was no longer defined, so now it is retrieved using the
pipe_control.pipes.get_bundle() function.

2014-10-18 08:22:07

Tree

[r26311] by bugman

Modified the pipe_control.pipes.get_bundle() function to operate when no pipe is supplied.

In this case, the pipe bundle that the current data pipe belongs to will be returned.

2014-10-18 08:20:36

Tree

[r26310] by bugman

Fix for the GUI test base class new_analysis_wizard() method for relaxation dispersion analyses.

2014-10-17 18:22:56

Tree

[r26309] by bugman

The gui.misc.bitmap_setup() function can now be used outside of the GUI.

2014-10-17 14:55:44

Tree

relax SVN archive

Molecular dynamics by NMR data analysis

SVN archive Commit Log