Shift iso.m

Replaces the isotropic parts of interaction tensors with user-supplied values. This is useful for correcting DFT calculations, where the anisotropy of the various spin interactions is usually satisfactory, but the isotropic part is not.

Syntax

    tensors=shift_iso(tensors,spin_numbers,new_iso)

Parameters

     tensors      - a cell array of interaction tensors 
                    as 3x3 matrices

     spin_numbers - a vector containing the numbers 
                    of spins in the tensors array that
                    should have the isotropic parts
                    replaced

     new_iso      - a vector containing the new isotro-
                    pic parts in the same order as the
                    spin numbers listed in spin_numbers

Outputs

    tensors      - a cell array of interaction tensors 
                   as 3x3 matrices

Examples

    % Read chemical shift tensors from Gaussian
    [sys,inter]=g2spinach(gparse('filename.log'),{{'H','1H'},{'N','14N'}},[31.8 0.0],options);

    % Replace the isotropic parts with the experimental values
    inter.zeeman.matrix=shift_iso(inter.zeeman.matrix,1:14,[5.505 3.042 3.442 3.953 0.000 2.646 ...
                                                            7.000 7.000 7.000 7.000 7.000 3.722 ...
                                                            3.722 3.722]);

See also

gparse.m, oparse.m, g2spinach.m, c2spinach.m, protein.m, nuclacid.m, chemshifts.m, cubic_lattice.m, dilute.m, get_coupling.m, gtensorof.m, idxof.m, iselectron.m, isnucleus.m, isoswap.m, kill_spin.m, nearest_spin.m, Kernel_utilities

Version 2.4, authors: Luke Edwards, Ilya Kuprov