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SVN archive Commit Log


Commit Date  
[r14950] by bugman

Created the Frame_order.test_cam_rotor2 system test.

This checks the frame order rotor model whereby the rotation axis is perpendicular to the pivot-CoM
vector.

2011-11-02 09:22:14 Tree
[r14949] by bugman

Created a frame order rotor test model whereby the rotation axis is perpendicular to the domain.

The rotation is a total of 60 degrees about an axis perpendicular to the pivot-CoM vector. The
'rotor' test model directory is reserved for a model whereby the rotation axis is the pivot-CoM
vector.

2011-10-31 16:40:02 Tree
[r14948] by bugman

Properly added the add_atom() and connect_atom() methods to the structural API.

2011-10-31 16:06:51 Tree
[r14947] by bugman

Fixes and speed up for the 2nd frame order free rotor model system test.

The grid search has been replaced by the setting of values to that after a high resolution grid
search, decreasing the test time from ~39 seconds to ~0.8 seconds.

2011-10-31 14:30:39 Tree
[r14946] by bugman

Fixes for the free rotor frame order 2nd test model data.

The rotation axes were not normalised, so the data was not correct!

2011-10-31 13:50:28 Tree
[r14945] by bugman

The generation script for the free rotor frame order test model 2 creates a PDB for the axis system.

The generate_distribution.py now creates the axis.pdb file which encoded the rotation axis of the
domain distribution. The animate.py will also display this rotation axis.

2011-10-31 10:53:56 Tree
[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
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