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Finds the optimal magnetic susceptibility tensor that a user-supplied paramagnetic centre probability density must have in order to fit the PCS data supplied.




 source_cube - paramagnetic centre probability density cube

      ranges - a six-element vector giving the extents of the
               probability density cube in Angstroms as
               [xmin xmax ymin ymax zmin zmax]

        nxyz - nuclear coordinates as [x y z] with multiple rows,
               at which PCS is measured, in Angstroms.

    expt_pcs - pseudocontact shift in ppm at each nucleus.


    chi      - optimised magnetic susceptibility tensor in cubic

    pred_pcs - predicted pseudocontact shift at each nucleus with
               the optimised mxyz and chi, ppm.


See the pseudocontact shift analysis tutorial for a detailed walkthrough.

See also

ppcs.m, ippcs.m, lpcs.m, ilpcs.m, kpcs.m, ipcs.m, xyz2pms.m

Version 2.4, authors: Elizaveta Suturina, Ilya Kuprov