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SVN archive Commit Log


Commit Date  
[r26400] by bugman

Zero values can now be handled in the pseudo-ellipse 1st degree frame order matrix function.

This is in lib.frame_order.pseudo_ellipse.compile_1st_matrix_pseudo_ellipse().

2014-11-01 16:00:00 Tree
[r26399] by bugman

Updated the frame_order_solution.py script for directly calculating the frame order matrix elements.

The MODEL variable has been added in preparation for supporting all model types, and this is now
added to the file name. The Grace header is now also being automatically generated and this matches
that for the frame_order_simulation.py script.

2014-11-01 13:44:03 Tree
[r26398] by bugman

Improvements for the Grace files produced by the frame_order_simulate.py script.

The model name is now set as a variable and is used for the subheading.

2014-11-01 13:42:40 Tree
[r26397] by bugman

Updated the frame_order_simulate.py script for simulating frame order matrix elements.

The MODEL variable has been added in preparation for supporting all model types, and this is now
added to the file name. The Grace header is now also being automatically generated.

2014-11-01 13:09:17 Tree
[r26396] by bugman

Added some old relax scripts for both simulating and predicting the frame order matrix elements.

These were used for the initial implementation of the pseudo-ellipse frame order model back in July
2010. The scripts will be extended for all frame order models. The simulated values could then be
used in unit tests of the frame order matrix code in lib.frame_order.

2014-11-01 11:36:07 Tree
[r26395] by bugman

Small indexing fixes for the dispersion chapter of the relax manual.

2014-10-28 18:47:10 Tree
[r26394] by bugman

Replaced the table in the frame_order.permute_axes user function.

The original table was an old and incorrect version. This has been replaced by the correct
permutation table.

2014-10-28 13:23:43 Tree
[r26393] by bugman

Updated the description of the frame_order.permute_axes user function.

This now includes the isotopic cone.

2014-10-28 10:24:45 Tree
[r26392] by bugman

The pivot point can now be excluded from the grid search in the frame order auto-analysis.

If the initial pivot point is known to be reasonable, then it may be possible to skip it in the grid
search for the rotor frame order model. This can lead to a speed up of the analysis and can help
with stability. The pivot_search argument has been added to the auto-analysis
Optimisation.add_grid() method to enable this. The get_grid_pivot_search() method has also been
added to allow the auto-analysis to query this and turn it off if desired.

2014-10-23 14:32:15 Tree
[r26391] by bugman

The minimise.execute user function skip_preset flag is now False in the frame order auto-analysis.

This is for the main model optimisation. Without this flag set, the grid search for the pivot point
position for the rotor model was being skipped at the first zoom level.

2014-10-23 14:19:39 Tree
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