Commit | Date | |
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[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 |
[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 |
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 |