| Commit | Date | |
|---|---|---|
|
[r21434]
by
bugman
Fixes for the N-state model target function gradient and Hessian for the data structure changes. The unit vector data structure is no longer a pure numpy array but a mixed list and array structure |
2013-11-13 17:30:44 | Tree |
|
[r21433]
by
bugman
Fix for the N_state_model.test_stereochem_analysis system test for the pseudo-atom handling. An interatomic distance file is now used to explicitly set up all distances. |
2013-11-13 17:12:05 | Tree |
|
[r21432]
by
bugman
The pipe_control.rdc.q_factors() function now properly handles pseudo-atoms. If pseudo-atoms are present, then 2Da^2(4 + 3R)/5 normalised Q factor is skipped. |
2013-11-13 16:52:22 | Tree |
|
[r21431]
by
bugman
The N-state model specific check_rdcs() function now properly handles pseudo-atoms. |
2013-11-13 16:46:19 | Tree |
|
[r21430]
by
bugman
The stereochemistry auto-analysis can now accept a file of interatomic distances. This is for better pseudo-atom support. |
2013-11-13 16:35:30 | Tree |
|
[r21429]
by
bugman
Updated the value checking for the N_state_model.test_absolute_rdc_menthol system test. The pseudo-atoms are now properly handled so the result is now much better. |
2013-11-13 16:05:05 | Tree |
|
[r21428]
by
bugman
The interatom.unit_vectors user function now calculates the unit vectors for deselected containers. This is useful for pseudo-atom handling where the interatomic containers to the pseudo-atom members |
2013-11-13 16:02:06 | Tree |
|
[r21427]
by
bugman
Renamed the interatomic_loop() function 'selected' argument to 'skip_desel'. This is to match the spin_loop() function arguments. |
2013-11-13 15:59:10 | Tree |
|
[r21426]
by
bugman
Updated the menthol long range RDC data file to include pseudo-atom member distances. |
2013-11-13 15:51:59 | Tree |
|
[r21425]
by
bugman
An RDC error of 0.0 will now deselect the corresponding interatomic data container. This can be used for simpler pseudo-atom handling. |
2013-11-13 15:51:00 | Tree |