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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 -----BEGIN PGP SIGNATURE----- Version: GnuPG v1.4.6 (GNU/Linux) Comment: Processed by Mailcrypt 3.5.8+ <http://mailcrypt.sourceforge.net/> iD8DBQFHYX6VPK2zrJwS/lYRAo8VAJ9O0auM5ozKSfCDiMcGLiU5ieTlOwCdH30b 6LcdrYT6qKdag++UmmEK/XE= =4dsf -----END PGP SIGNATURE-----
