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SVN archive Commit Log


Commit Date  
[r15051] by bugman

The back-calculated RDCs and PCSs are now being stored in the relax data store.

This is for the frame order optimisation, calculation, or back calculation functions.

2011-12-07 17:54:44 Tree
[r15050] by bugman

Fix for the rotor frame order target function - the atomic vectors are now always calculated.

If the pivot was not being optimised, these vectors were not being calculated.

2011-12-07 17:21:29 Tree
[r15049] by bugman

The pivot point is now being passed into the frame order target function class.

2011-12-07 17:19:28 Tree
[r15048] by bugman

Fix for some calls to _pivot_fixed().

2011-12-07 17:14:59 Tree
[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
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