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SVN archive Commit Log


Commit Date  
[r2919] by bugman

Added the method 'self.create_vector_dist()' to 'generic_fns/structure.py'.

This function currently calculates and adds the centre of mass to the PDB file, adds the XH vectors
as protons to the 'self.atomic_data' data structure, and creates the PDB file. The code is
incomplete as each vector is being set to the true residue name and number and ATM record support
still needs to be added.

2006-12-07 03:33:48 Tree
[r2918] by bugman

Started to created the 'structure.create_vector_dist()' user function.

This function will, when completed, create a PDB representation of the XH bond vectors from the
structure.

2006-12-07 03:28:24 Tree
[r2917] by bugman

Spun out the XH bond vector calculation code into its own function 'self.xh_vector()'.

2006-12-07 03:15:12 Tree
[r2916] by bugman

Renamed all instances of 'create_tensor_pdb' to 'create_diff_tensor_pdb'.

2006-12-07 00:39:30 Tree
[r2915] by bugman

Fixes for the script for creating the PDB representation of the diffusion tensor.

2006-12-07 00:28:29 Tree
[r2914] by bugman

Added a sample script for the creation of the PDB representation of the diffusion tensor.

2006-12-07 00:18:22 Tree
[r2913] by bugman

Ported r2912 from the 1.3 line.

The command used was:
svn merge -r2911:2912 svn+ssh://bugman@.../svn/relax/1.3

These changes are improvements to the model-free optimisation protocol flow diagrams.

2006-12-03 08:44:09 Tree
[r2912] by bugman

Improvements to the model-free optimisation protocol flow diagrams.

2006-12-03 08:30:33 Tree
[r2911] by bugman

Fixed the running of the test suite through the --test-suite command line flag.

2006-12-03 08:02:05 Tree
[r2910] by bugman

Merged the 'test_suite' branch back into the 1.3 line.

The command used was:
svn merge -r2715:2908 svn+ssh://bugman@.../svn/relax/branches/test_suite

2006-12-02 05:46:28 Tree
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