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SVN archive Commit Log


Commit Date  
[r15135] by bugman

Fixes for the structure.superimpose and structure.displacement user functions.

This is needed for the new atom_loop() API design.

2012-01-03 17:26:54 Tree
[r15134] by bugman

Redesigned the model looping in the atom_loop() and base_vectors() API methods to fix a bug.

The models are now looped over in numerical order, rather than the order they were loaded or
created. This reverts to the original behaviour of the main line.

2012-01-03 16:42:23 Tree
[r15133] by bugman

Updated the test_atom_loop_spin_selection2() unit test for the redefined atom_loop() method.

2012-01-03 15:51:51 Tree
[r15132] by bugman

The centre_of_mass() function now averages the atomic positions over all models.

This is to fix a bug with the change to the atom_loop() API call.

2012-01-03 15:46:16 Tree
[r15131] by bugman

Fix for the Align_tensor.test_to_and_from_xml() system test.

The domains are now defined.

2012-01-03 15:38:44 Tree
[r15130] by bugman

The domain user function arg spin_id can now be set to None.

This is useful if the domains are not associated with spins.

2012-01-03 15:37:28 Tree
[r15129] by bugman

Updated the scientific PDB reader atom_loop() method to match the changes to the API.

2012-01-03 15:16:56 Tree
[r15128] by bugman

Fixes for all of the unit tests of the compile_2nd_matrix*() frame order functions.

2012-01-03 10:58:36 Tree
[r15127] by bugman

Fix for the test_atom_loop_spin_selection2() unit test.

The atom loop is now a little different, and the position information is now always a rank-2 array.

2012-01-03 09:04:34 Tree
[r15126] by bugman

Fix for the calls to generic_fns.align_tensor.get_tensor_index().

The arguments have been changed.

2012-01-03 08:37:21 Tree
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