Commit | Date | |
---|---|---|
[r10720]
by
bugman
Renamed the stereochem_analysis_config.py file to the stereochem_analysis.py relax script. |
2010-02-18 12:54:12 | Tree |
[r10719]
by
bugman
Added the relative stereochemistry analysis configuration file. This will be converted into a relax script. |
2010-02-18 12:53:39 | Tree |
[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 |
2010-02-18 12:51:40 | Tree |
2010-02-18 12:39:02 | Tree | |
2010-02-18 12:38:32 | Tree | |
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 |
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, |
2010-02-18 12:24:04 | Tree |