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SVN archive Commit Log


Commit Date  
[r27145] by bugman

Clean ups and speed ups of the structure.atomic_fluctuations user function.

Duplicate calculations are now avoided, as the SD matrix is symmetric.

2014-12-19 10:49:07 Tree
[r27144] by bugman

Implemented angular fluctuations for the structure.atomic_fluctuations user function.

This adds the measure argument to the user function to allow either the default of 'distance' or the
'angle' setting to be chosen. The implementation is confirmed by the
Structure.test_atomic_fluctuations_angle system test which now passes.

2014-12-19 10:23:46 Tree
[r27143] by bugman

Created the Structure.test_atomic_fluctuations_angle system test.

This will be used to implement the mapping of inter-atomic vector angular fluctuations between
structures via a new 'measure' keyword argument for the structure.atomic_fluctuations user function.

2014-12-19 10:01:02 Tree
[r27142] by bugman

Another docstring fix for the Structure.test_atomic_fluctuations system test.

2014-12-19 09:49:22 Tree
[r27141] by bugman

Docstring fix for the Structure.test_atomic_fluctuations system test.

2014-12-19 09:49:00 Tree
[r27140] by bugman

Updated the Structure.test_atomic_fluctuations_gnuplot system test.

This is for the changes of the gnuplot correlation_matrix() plotting API function used by the
structure.atomic_fluctuations user function.

2014-12-18 17:57:38 Tree
[r27139] by bugman

Forced the gnuplot correlation_matrix plot to be square.

This is for the correlation_matrix() plotting API function used by the new
structure.atomic_fluctuations user function.

2014-12-18 17:55:27 Tree
[r27138] by bugman

Fixes and improvements for the gnuplot correlation_matrix() plotting API function.

This is for the structure.atomic_fluctuations user function. The "pm3d map" plot type is incorrect
for such data type, so instead of using 'splot', 'plot' is being used instead. The resultant EPS
file is now much smaller. The colour map has also been changed to one of the inbuilt ones for
higher contrast.

2014-12-18 17:07:19 Tree
[r27137] by bugman

Docstring fixes for the Structure.test_atomic_fluctuations_gnuplot system test.

This was pointing to the structure.rmsd user function instead of structure.atomic_fluctuations.

2014-12-18 15:46:11 Tree
[r27136] by bugman

Updated the Structure.test_atomic_fluctuations_gnuplot system test.

This is for the gnuplot correlation_matrix() plotting API changes which affect the
structure.atomic_fluctuations user function.

2014-12-18 15:45:24 Tree
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