tsm2param.m

Attempts to convert a traceless symmetric 3x3 interaction matrix into axiality, rhombicity and three Euler angles. The transformation is unstable and should be avoided if at all possible: it is always best to just publish the 3x3 matrix as recommended by IUPAC.

Syntax

    [ax,rh,angles]=tsm2param(M)

Parameters

   M    -  3x3 matrix or its five independent elements in the 
           order of [Mxx, Mxy, Mxz, Myy, Myz]

Outputs

   ax     -  axiality, Mehring order of eigenvalues

   rh     -  rhombicity, Mehring order of eigenvalues

   angles -  Euler angles (one of the eight equivalent 
             sets), radians

Notes

Mehring convention has Z as the largest eigenvalue, and X as the smallest eigenvalue, this includes signs.

See also

mat2axrh.m, axrh2mat.m, anas2mat.m, mat2sphten.m, sphten2mat.m, spsk2mat.m, zfs2mat.m, ang2cgsppm.m, castep2nqi.m, cgsppm2ang.m, conmat.m, dictum.m, dihedral.m, eeqq2nqi.m, frac2cart.m, g2freq.m, gauss2mhz.m, ham2nqi.m, hartree2joule.m, hz2icm.m, hz2ppm.m, ias2mat.m, mat2ias.m, mhz2gauss.m, mt2hz.m, offsetof.m, ppm2hz.m, xyz2dd.m, Kernel_utilities

Version 2.2, authors: Elizaveta Suturina, Ilya Kuprov