Shift iso.m

Replaces the isotropic parts of interaction tensors with usersupplied 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)

Arguments

     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, s2spinach.m, c2spinach.m, protein.m, nuclacid.m

Version 2.4, authors: Luke Edwards, Ilya Kuprov