Difference between revisions of "Tsm2param.m"
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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. | 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. | ||
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[ax,rh,angles]=tsm2param(M) | [ax,rh,angles]=tsm2param(M) | ||
| − | == | + | ==Parameters== |
M - 3x3 matrix or its five independent elements in the | M - 3x3 matrix or its five independent elements in the | ||
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ax - axiality, Haeberlen order of eigenvalues | ax - axiality, Haeberlen order of eigenvalues | ||
| − | + | ||
rh - rhombicity, Haeberlen order of eigenvalues | rh - rhombicity, Haeberlen order of eigenvalues | ||
| − | + | ||
angles - Euler angles (one of the eight equivalent | angles - Euler angles (one of the eight equivalent | ||
sets), radians | sets), radians | ||
| Line 24: | Line 24: | ||
==See also== | ==See also== | ||
| − | [[mat2axrh.m]], [[axrh2mat.m]], [[anas2mat.m]], [[mat2sphten.m]], [[sphten2mat.m]], [[spsk2mat.m]], [[zfs2mat.m]] | + | [[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]] |
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''Version 2.2, authors: [[Ilya Kuprov]]'' | ''Version 2.2, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:42, 6 June 2026
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, Haeberlen order of eigenvalues
rh - rhombicity, Haeberlen order of eigenvalues
angles - Euler angles (one of the eight equivalent
sets), radians
Notes
Haeberlen convention has Z as the maximum absolute eigenvalue, and X as the minimum absolute eigenvalue.
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: Ilya Kuprov
