isoswap.m

Makes isotope replacements in the input structures. All interactions are automatically scaled as necessary.

Syntax

    [sys,inter]=isoswap(sys,inter,spins,new_iso)

Parameters

  sys, inter  - Spinach input data structures

  spins       - a vector of integers specifying
                spin numbers

  new_iso     - character string specifying 
                the new isotope

Outputs

    sys, inter  - Spinach input data structures

Notes

Quadratic and higher order couplings are wiped and a warning is printed; those interactions are not transferable.

See also

chemshifts.m, cubic_lattice.m, dilute.m, get_coupling.m, gtensorof.m, idxof.m, iselectron.m, isnucleus.m, kill_spin.m, nearest_spin.m, shift_iso.m, Spin system specification, Kernel_utilities

Version 2.9, authors: Ilya Kuprov