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SVN archive Commit Log


Commit Date  
[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
[r18485] by bugman

Bug fix for the arg_check.is_float_matrix() function for when the dimensions are not given.

2013-02-18 17:16:32 Tree
[r18484] by bugman

Added the 'model_num' argument to the structure.add_model user function.

2013-02-18 17:08:05 Tree
[r18483] by bugman

Modified the structure.add_model calls in the Structure.test_rmsd system test to include model nums.

2013-02-18 17:07:01 Tree
[r18482] by bugman

Added some more checks to the Structure.test_rmsd system test.

2013-02-18 16:59:31 Tree
[r18481] by bugman

Implemented the structure.add_model user function.

2013-02-18 16:56:39 Tree
[r18480] by bugman

The structural API num_molecules() method can now handle no data being present.

2013-02-18 16:51:51 Tree
[r18479] by bugman

Created the Structure.test_rmsd system test.

This test checks the currently unimplemented structure.add_model and structure.rmsd user functions.

2013-02-18 16:31:35 Tree
[r18478] by bugman

Added a printout to structure.delete for when no structures are present.

2013-02-18 11:14:13 Tree
[r18477] by bugman

Fixes for the structure.delete user function.

This can now handle no data being present, the spin and interatomic data containers are now have
their structural data properly deleted, and printouts have been added so the user knows what has
happened.

2013-02-18 11:05:01 Tree
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