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Commit Date  
[r9552] by bugman

Added a false, deliberately broken Xplor line to test the parsing of Xplor NOE files.

2009-09-22 09:50:31 Tree
[r9551] by bugman

Fix for the __unpack_opt_results() for the new direct calling of the grid search.

The returned results are different.

2009-09-21 18:25:52 Tree
[r9550] by bugman

Fixed the call to the grid search.

2009-09-21 17:39:41 Tree
[r9549] by bugman

Implemented the acos grid search for angular parameters of the frame order theories.

2009-09-21 17:37:50 Tree
[r9548] by bugman

Complete redesign of the grid_search() method.

The grid ops structure is no longer created, rather the grid is directly created to be passed to the
grid search algorithm. The __grid_row() method has been added to create the row of the grid
corresponding to a certain parameter.

2009-09-21 16:44:14 Tree
[r9547] by bugman

Fix for the missing PDB file error.

The extension '.pdb' was being added to the end so if the missing file '1F3Y.pdb' was specified,
the RelaxError would say that '1F3Y.pdb.pdb' was missing.

2009-09-21 14:20:58 Tree
[r9546] by bugman

Also halved the number of theta polar angle increments in the frame order grid search.

This is to match the cone axis azimuthal angle phi.

2009-09-21 12:03:55 Tree
[r9545] by bugman

Removed the end point of the cone angle from the grid search.

This is unrestricted motion, so is physically not possible.

2009-09-21 11:53:39 Tree
[r9544] by bugman

Modified the frame order grid search.

The angle end points are now avoided (as they are the same as the start points) and the beta Euler
angle increments are halved, as the search is half of that of alpha and gamma (0 to pi).

2009-09-21 11:25:14 Tree
[r9543] by bugman

The 'reduction' data structure is now properly created from the XML file.

2009-09-18 17:20:15 Tree
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