Menu

SVN archive Commit Log


Commit Date  
[r15047] by bugman

Created the new _pivot_fixed() method for the frame order analysis.

This is to determine if the pivot point is fixed or not during optimisation.

2011-12-07 17:14:30 Tree
[r15046] by bugman

The frame_order.pivot user function now accepts the fix argument to allow the pivot to be fixed.

This is for optimisation.

2011-12-07 17:04:11 Tree
[r15045] by bugman

Fix for the align_tensor.init user function - the tensor name is no longer stored as an alignment ID.

The align_id arg is now used instead, and this prevents problems of multiple tensors defining too
many alignment IDs.

2011-12-07 15:34:12 Tree
[r15044] by bugman

Converted the align_tensor.init user function to accept the align_id and domain arguments.

The domain argument complements the align_tensor.set_domain user function whereas the align_id arg
is new and is used to associate a tensor with an alignment. This is part of a redesign of how
alignment tensors are handled, as there can be multiple tensors per alignment if the molecule is
multi-domain.

2011-12-07 15:32:01 Tree
[r15043] by bugman

The frame order rotor target function can now properly handle missing RDC or PCS data sets.

2011-12-07 12:51:14 Tree
[r15042] by bugman

Fix for the frame order target function class for when RDC or PCS data is missing.

2011-12-07 12:46:43 Tree
[r15041] by bugman

Fix for the rotor frame order model for when either RDCs or PCSs are missing.

2011-12-07 12:45:35 Tree
[r15040] by bugman

Removed the full output of the scipy.integrate.quad() function for a slight speed up.

2011-12-07 09:55:45 Tree
[r15039] by bugman

Pre-calculation of a dot product to speed up numerical integration of the rotor frame order PCS.

2011-12-07 09:47:48 Tree
[r15038] by bugman

The frame order rotor model should now be functional with RDC and PCS data together.

2011-12-06 17:58:58 Tree
Older >
Want the latest updates on software, tech news, and AI?
Get latest updates about software, tech news, and AI from SourceForge directly in your inbox once a month.