Commit | Date | |
---|---|---|
[r18574]
by
bugman
A new PDB file with 3 models and a few atoms for testing of the structure.web_of_motion user function. |
2013-02-27 18:58:36 | Tree |
[r18573]
by
bugman
Created the structure.web_of_motion user function. This is used to create a special PDB file which represents the atomic motions between different |
2013-02-27 18:40:48 | Tree |
[r18572]
by
bugman
Fix for the assembly of atomic positions for the frame order analysis. This is for the _minimise_setup_atomic_pos() method. Previously the warning "RelaxWarning: |
2013-02-25 13:13:04 | Tree |
[r18571]
by
bugman
Bug fix for the frame order analysis when multiple models are present. The averaging of the atomic positions was not working and instead a sum was being performed. |
2013-02-24 16:59:20 | Tree |
[r18570]
by
bugman
Fix for the frame order grid search for when the pivot point is to be optimised. The construction of the custom grid point array was failing when the pivot point is to be optimised. |
2013-02-23 09:09:31 | Tree |
[r18569]
by
bugman
The grid search setup in the frame order auto-analysis now supports the pivot point optimisation. The grid search increments method custom_grid_incs() did not take pivot point optimisation into |
2013-02-23 09:04:30 | Tree |
[r18568]
by
bugman
Added HTML pages for the old relax 1.2 and 1.3 manuals to redirect the user correctly. There are still links to these manuals across the internet. For example at |
2013-02-22 15:30:28 | Tree |
[r18567]
by
bugman
Fix for the frame order analysis for a bug introduced at r18566. The _domain_moving() method has been redefined to return the spin ID string corresponding to the |
2013-02-22 13:42:49 | Tree |
[r18566]
by
bugman
Big set of fixes for the frame order analysis. RDC and PCS data for the non-moving domain are now not used in the analysis. This was not a problem |
2013-02-22 13:15:13 | Tree |
[r18565]
by
bugman
Improved the default RDC and PCS errors for the frame order target functions if these are not loaded. These now default to 1 Hz and 0.1 ppm respectively. The previous 0.03 ppm PCS error default was far |
2013-02-22 09:43:42 | Tree |