[Xplor-nih] 'dynamic' formation and orientation of alignment tensor using RDCs

[Charles at Schwieters.org]

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Hello Ramon--

> 
> I was wondering, whether it is possible to enter an initial value for
> the axial component (Da) and the rhombicity (R) of the alignment tensor,
> so that during calculation the Da and R are updated based on the new
> calculated structure.
> 

certainly. For each medium, use the setDa() or setRh() methods to set
these values.

> (So Initial guess of A --> Calculation of structure -->Calculation of A)
> 				^                          |
> 				|			  \/
> 				----------------------------

This is definitely doable.

> 
> 
> 
> Ideally, I'd like a module that calculates the gyration tensor, and
> based on that forms an alignment tensor.
> Like published by: 
> Wu, B,.; Petersen, M.; Girard, F.; Tessari, M.; Wijmenga, S.S. (2006):
> J. Biol. NMR, 35(2), 103-115
> 
> I know Xplor can calculate the gyration tensor.
> But I don't know how to perform (in xplor) the math of:
> Calculation of eigenvectors an eigenvalues, and diagonalization of the
> gyration tensor.
> 

Please see python/varTensorTools.py The require manipluations are
most likely performed in the function calcTensor. I don't think any
external tools are required for this.

best regards--
Charles
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