Menu

SVN archive Commit Log


Commit Date  
[r26404] by bugman

Created an executable Python script for mass converting the frame order matrix Grace graphs.

The script converts the *.agr files to EPS and PNG files.

2014-11-01 17:02:31 Tree
[r26403] by bugman

Fix for the compile_1st_matrix_pseudo_ellipse() function.

This function of the lib.frame_order.pseudo_ellipse module now can rotate the 1st degree frame order
matrix out of its eigenframe and into the PDB frame.

2014-11-01 17:00:21 Tree
[r26402] by bugman

Modified the rotate_daeg() function as this is independent of the degree of the frame order matrix.

This is the lib.frame_order.matrix_ops.rotate_daeg() function.

2014-11-01 16:57:15 Tree
[r26401] by bugman

Removed some unused code in the pseudo-ellipse 2nd degree frame order matrix function.

This is the compile_2nd_matrix_pseudo_ellipse() function in the lib.frame_order.pseudo_ellipse
module. The change should make the RDC part of the frame order analysis for the pseudo-ellipse
model slightly faster.

2014-11-01 16:01:58 Tree
[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
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.