Difference between revisions of "Floquet.m"
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| − | {{DISPLAYTITLE:floquet.m}} | + | {{DISPLAYTITLE:floquet.m}} __NOTOC__ |
Floquet magic angle spinning context. This function generates Floquet Hamiltonian at a particular orientation, relaxation superoperator, kinetics superoperator, applies the necessary offsets, updates the parameter set, and passes all of that to the pulse sequence, which should be supplied as a handle. Parallel powder averaging is applied. | Floquet magic angle spinning context. This function generates Floquet Hamiltonian at a particular orientation, relaxation superoperator, kinetics superoperator, applies the necessary offsets, updates the parameter set, and passes all of that to the pulse sequence, which should be supplied as a handle. Parallel powder averaging is applied. | ||
==Syntax== | ==Syntax== | ||
| − | |||
| − | = | + | [answer,sph_grid]=floquet(spin_system,pulse_sequence,... |
| + | parameters,assumptions) | ||
| − | + | ==Parameters== | |
| + | |||
| + | pulse_sequence - pulse sequence function handle | ||
| − | + | parameters.rate - spinning rate in Hz. Positive numbers | |
| + | for JEOL, negative for Varian and Bruker | ||
| + | due to different rotation directions. | ||
| − | + | parameters.axis - spinning axis, given as a normalized | |
| − | + | 3-element vector | |
| − | + | parameters.spins - a cell array giving the spins that | |
| − | + | the pulse sequence involves, e.g. | |
| − | + | {'1H','13C'} | |
| − | + | parameters.offset - a cell array giving transmitter off- | |
| − | + | sets in Hz on each of the spins listed | |
| − | + | in parameters.spins array | |
| − | + | parameters.max_rank - maximum harmonic rank to retain in | |
| − | + | the solution (increase till conver- | |
| − | + | gence is achieved, approximately | |
| − | + | equal to the number of spinning si- | |
| − | + | debands in the spectrum) | |
| − | + | parameters.grid - [[Appendix I: powder grids|powder averaging grid]] | |
| − | + | ||
| + | parameters.sum_up - when set to 1 (default), returns the | ||
| + | powder average. When set to 0, returns | ||
| + | individual answers for each point in | ||
| + | the powder as a cell array. | ||
| + | |||
| + | parameters.* - additional subfields may be required by your | ||
| + | pulse sequence - check its documentation page | ||
| − | + | The parameters structure is passed to the pulse sequence with the following additional parameters set: | |
| − | + | parameters.spc_dim - matrix dimension for the spatial | |
| − | + | dynamics subspace | |
| − | + | parameters.spn_dim - matrix dimension for the spin | |
| − | + | dynamics subspace | |
==Outputs== | ==Outputs== | ||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
| − | + | answer - powder average, or a cell array, of whatever the pulse sequence returns | |
| − | + | sph_grid - spherical grid used in the calculation | |
| − | |||
| − | |||
| − | |||
| − | |||
| − | |||
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==Notes== | ==Notes== | ||
| − | #The choice of the rank depends on the spinning rate (the slower the spinning, the greater ranks are required). The rank | + | # The choice of the rank depends on the spinning rate (the slower the spinning, the greater ranks are required). The rank should be set approximately equal to the expected number of spinning sidebands. Increase till the answer stops changing. |
| − | #The state projector assumes a powder - single crystal MAS is not supported, use [[singlerot.m]] instead. | + | # The state projector assumes a powder - single crystal MAS is not supported, use [[singlerot.m]] instead. |
| − | # | + | # Perturbative corrections to the rotating frame transformation are not supported - use [[singlerot.m]] instead. |
| + | # The function supports parallel processing via Matlab's Distributed Computing Toolbox - different system orientations are evaluated on different labs. | ||
==See also== | ==See also== | ||
| − | [[ | + | [[singlerot.m]], [[crystal.m]], [[doublerot.m]], [[gridfree.m]], [[imaging.m]], [[liquid.m]], [[meshflow.m]], [[powder.m]], [[Kernel contexts]], [[Built-in_experiments]] |
| − | |||
| − | ''Version 2. | + | ''Version 2.8, authors: [[Ilya Kuprov]], [[Luke Edwards]]'' |
Latest revision as of 19:36, 6 June 2026
Floquet magic angle spinning context. This function generates Floquet Hamiltonian at a particular orientation, relaxation superoperator, kinetics superoperator, applies the necessary offsets, updates the parameter set, and passes all of that to the pulse sequence, which should be supplied as a handle. Parallel powder averaging is applied.
Syntax
[answer,sph_grid]=floquet(spin_system,pulse_sequence,...
parameters,assumptions)
Parameters
pulse_sequence - pulse sequence function handle
parameters.rate - spinning rate in Hz. Positive numbers
for JEOL, negative for Varian and Bruker
due to different rotation directions.
parameters.axis - spinning axis, given as a normalized
3-element vector
parameters.spins - a cell array giving the spins that
the pulse sequence involves, e.g.
{'1H','13C'}
parameters.offset - a cell array giving transmitter off-
sets in Hz on each of the spins listed
in parameters.spins array
parameters.max_rank - maximum harmonic rank to retain in
the solution (increase till conver-
gence is achieved, approximately
equal to the number of spinning si-
debands in the spectrum)
parameters.grid - powder averaging grid
parameters.sum_up - when set to 1 (default), returns the
powder average. When set to 0, returns
individual answers for each point in
the powder as a cell array.
parameters.* - additional subfields may be required by your
pulse sequence - check its documentation page
The parameters structure is passed to the pulse sequence with the following additional parameters set:
parameters.spc_dim - matrix dimension for the spatial
dynamics subspace
parameters.spn_dim - matrix dimension for the spin
dynamics subspace
Outputs
answer - powder average, or a cell array, of whatever the pulse sequence returns
sph_grid - spherical grid used in the calculation
Notes
- The choice of the rank depends on the spinning rate (the slower the spinning, the greater ranks are required). The rank should be set approximately equal to the expected number of spinning sidebands. Increase till the answer stops changing.
- The state projector assumes a powder - single crystal MAS is not supported, use singlerot.m instead.
- Perturbative corrections to the rotating frame transformation are not supported - use singlerot.m instead.
- The function supports parallel processing via Matlab's Distributed Computing Toolbox - different system orientations are evaluated on different labs.
See also
singlerot.m, crystal.m, doublerot.m, gridfree.m, imaging.m, liquid.m, meshflow.m, powder.m, Kernel contexts, Built-in_experiments
Version 2.8, authors: Ilya Kuprov, Luke Edwards
