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Commit Date  
[r2928] by bugman

Added a sample script to create a LaTeX longtable of the model-free results.

2006-12-08 06:50:44 Tree
[r2927] by bugman

Spin systems can now be selected using boolean operators.

The user functions 'select.res()' and 'select.read()' now accept the boolean keyword option which
can be set to 'OR', 'NOR', 'AND', 'NAND', 'XOR', or 'XNOR'. The default, and previous behaviour, is
'OR'.

2006-12-08 02:21:49 Tree
[r2926] by bugman

The selection user functions which read data from a file now take header lines into account.

2006-12-07 06:33:51 Tree
[r2925] by bugman

Bug fix, the 'self.sel_read()' function was not expecting the 'column' argment.

2006-12-07 06:20:05 Tree
[r2924] by bugman

You can now specify a different column for residue numbers in the selection user functions.

This affects both the 'select.read()' and 'unselect.read()' user functions.

2006-12-07 06:17:29 Tree
[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
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