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Commit Date  
[r10718] by bugman

Added to the auto_analyses the script for determining relative stereochemistry of organic molecules.

This code corresponds to a paper in press. The script will need to be modified to function as an
auto-analysis, and the actual configuration file turned into the real script.

2010-02-18 12:51:40 Tree
[r10717] by bugman

Modified the _auto_analyses.test___init__ module for the auto_analyses package.

2010-02-18 12:39:02 Tree
[r10716] by bugman

Added a __ini__ module to the _auto_analyses unit test package.

2010-02-18 12:38:32 Tree
[r10715] by bugman

Copied the __init__.py unit tests module from the _specific_fns directory.

2010-02-18 12:36:13 Tree
[r10714] by bugman

Added a directory for the unit tests of the modules of the auto_analyses package.

2010-02-18 12:35:14 Tree
[r10713] by bugman

Docstring fix for pcs.calc_q_factors().

2010-02-18 12:27:30 Tree
[r10712] by bugman

Created the rdc.calc_q_factors() and pcs.calc_q_factors() user functions.

The back-calculated RDC/PCS data must first be generated by the specific code.

2010-02-18 12:27:07 Tree
[r10711] by bugman

The Q-factor calculation functions can now accept a spin_id arg.

As there can now be data problems, the functions check if there is any selected spins looped over,
that the is RDC/PCS data, and that there is back-calculated RDC/PCS data.

2010-02-18 12:24:04 Tree
[r10710] by bugman

Shifted the RDC and PCS Q-factor calculation code.

The methods previously in the N-state model specific code have been converted to functions of the
generic_fns.rdc and generic_fns.pcs modules.

2010-02-18 10:41:19 Tree
[r10709] by bugman

Added the tilt and torsion angle convention conversions to and from rotation matrices.

2010-02-18 09:59:41 Tree
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