summary_couplings.m

Prints spin-spin coupling tensor summary for a Spinach system. The function prints the user-supplied header and then a table of the couplings that are significant, meaning those whose coupling matrix has a 2-norm above 2*pi*tols.inter_cutoff. For each such spin pair, the three rows of the 3x3 coupling matrix are printed in Hz, obtained by dividing the internally stored rad/s values by 2*pi. Alongside the second row of the matrix, the table gives the isotropic part, computed as one third of the trace, and the norms of the first-rank and second-rank parts of the tensor. The rank separation is done by decomposing the matrix into irreducible spherical tensor coefficients with mat2sphten.m and rebuilding the rank-one and rank-two components separately with sphten2mat.m; the printed values are the 2-norms of those two matrices in Hz. Consecutive coupling blocks are separated by a line containing a single space, and printing goes through report.m. create.m calls this function with the header 'summary of coupling tensors and their anisotropies (Hz)'.

Syntax

    summary_couplings(spin_system,header)

Parameters

    spin_system  - Spinach spin system description object

    header       - a string of text to precede the summary

Outputs

    this function prints to the console or to the user-specified
    output via report.m function

Notes

Couplings weaker than the interaction cutoff tolerance are not printed. The first-rank part is the antisymmetric part of the coupling tensor, and the second-rank part is its traceless symmetric part.

See also

create.m, report.m, mat2sphten.m, sphten2mat.m, summary_coordinates.m, Kernel utilities

Version 2.13, authors: Ilya Kuprov