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SVN archive Commit Log


Commit Date  
[r2923] by bugman

Addition of the user function 'structure.vector_dist()'.

This function will display the PDB representation of the XH vector distribution overlain over the
macromolecular structure within PyMOL.

2006-12-07 05:43:09 Tree
[r2922] by bugman

Created a symmetric chain 'B' in the PDB representation of the XH vector distribution.

2006-12-07 04:34:34 Tree
[r2921] by bugman

Added the ability to create ATOM PDB records within the 'self.write_pdb_file()' method.

2006-12-07 03:53:27 Tree
[r2920] by bugman

Changed the format of the PDB representation of the XH vector distribution.

Each XH pair is being created as a proper vector with two atoms rather than all protons connecting
back to a single centre of mass.

2006-12-07 03:41:40 Tree
[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
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