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SVN archive Commit Log


Commit Date  
[r14944] by bugman

The internal structural reader can now create PDB files if atom numbers are missing.

This fixes the structure.write_pdb user function in certain edge cases.

2011-10-31 10:27:08 Tree
[r14943] by bugman

Created the structure.connect_atom user function to expose the back-end functionality.

This works with atom indices, so is not ideal for a user function. In the future this should be
modified to handle atom ID strings instead.

2011-10-31 09:45:33 Tree
[r14942] by bugman

Slight changes to the pivot-CoM PDB representation for the frame order test data.

2011-10-28 16:21:19 Tree
[r14941] by bugman

The internal structural object no longer requires the 'ATOM' PDB record for creating PDB files.

This affects the structure.write_pdb user function.

2011-10-28 14:12:15 Tree
[r14940] by bugman

Created the structure.add_atom user function.

This simply exposes some of the functionality of the structural API to the user. The get_molecule()
API method has also been added to return molecule containers.

2011-10-28 14:10:16 Tree
[r14939] by bugman

Created the Frame_order.test_cam_free_rotor2 system test.

This tests the free rotor frame order CaM test model where the axis is tilted from the pivot-CoM
axis.

2011-10-27 10:48:01 Tree
[r14938] by bugman

Created a second test model for the free rotor frame order model.

In this case, the C-domain does not rotate about the pivot-CoM axis, but an axis tilted 30 degrees
from the pivot-CoM axis.

2011-10-26 16:06:33 Tree
[r14937] by bugman

Fix for the structure.displacement user function.

The kabsch() function now returns the pivot of the rotation as well.

2011-10-26 15:28:40 Tree
[r14936] by bugman

Added the translate method to the structural API.

2011-10-26 14:57:34 Tree
[r14935] by bugman

Synchronised the atom_loop() method args in the structural API.

2011-10-26 14:54:59 Tree
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