Difference between revisions of "Isoswap.m"
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[sys,inter]=isoswap(sys,inter,spins,new_iso) | [sys,inter]=isoswap(sys,inter,spins,new_iso) | ||
| − | == | + | ==Parameters== |
sys, inter - Spinach input data structures | sys, inter - Spinach input data structures | ||
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sys, inter - Spinach input data structures | sys, inter - Spinach input data structures | ||
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| + | ==Notes== | ||
| + | Quadratic and higher order couplings are wiped and a warning is printed; those interactions are not transferable. | ||
==See also== | ==See also== | ||
| − | [[Spin system specification]] | + | [[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]] |
| − | |||
| − | [[Kernel_utilities | ||
| − | |||
''Version 2.9, authors: [[Ilya Kuprov]]'' | ''Version 2.9, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:38, 6 June 2026
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
