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Commit Date  
[r18495] by bugman

Printout improvements for the structure.rmsd user function.

2013-02-18 20:20:06 Tree
[r18494] by bugman

Updated the generic_fns.structure package __all__ variable to include the statistics module.

2013-02-18 19:58:10 Tree
[r18493] by bugman

Created a new float_object argument type which is used by the 'pos' argument of structure.add_atom.

A new arg_check.float_object() function has been created to handle any float object greater than
rank-0.

2013-02-18 19:56:50 Tree
[r18492] by bugman

Fixes for the Structure.test_rmsd system test - it now passes.

2013-02-18 18:11:52 Tree
[r18491] by bugman

Implemented the structure.rmsd user function.

2013-02-18 17:57:13 Tree
[r18490] by bugman

Docstring addition for the generic_fns.structure.statistics.atomic_rmsd() function.

2013-02-18 17:56:49 Tree
[r18489] by bugman

Fix for the structure.add_atom user function for the internal structural object.

The atomic positions for each model are now correctly set.

2013-02-18 17:54:17 Tree
[r18488] by bugman

Added checks for the atomic information to the Structure.test_rmsd system test.

This demonstrates a failure of structure.add_atom user function when specifying different positions
for the different models.

2013-02-18 17:52:39 Tree
[r18487] by bugman

Spun out the atomic_rmsd() and calc_mean_structure() functions into their own module.

They were previously in the generic_fns.structure.superimpose module but are now in the new
generic_fns.structure.statistics module.

2013-02-18 17:41:19 Tree
[r18486] by bugman

Modified the structure.add_atom user function to allow the position argument to be a rank-2 array.

This allows a different coordinate for each model to be specified.

2013-02-18 17:32:51 Tree
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