Difference between revisions of "Singlerot.m"
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Fokker-Planck single angle spinning context. Generates a Liouvillian superoperator and passes it on to the pulse sequence function, which should be supplied as a handle. | Fokker-Planck single angle spinning context. Generates a Liouvillian superoperator and passes it on to the pulse sequence function, which should be supplied as a handle. | ||
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parameters.grid - [[Appendix I: powder grids|powder averaging grid]] | parameters.grid - [[Appendix I: powder grids|powder averaging grid]] | ||
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| + | parameters.needs - a cell array of character strings spe- | ||
| + | cifying additional requirements that | ||
| + | the sequence has: | ||
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| + | 'iso_eq' - thermal equilibrium state | ||
| + | of the isotropic Hamiltonian will be | ||
| + | placed into parameters.rho0 | ||
parameters.sum_up - when set to 1 (default), returns the | parameters.sum_up - when set to 1 (default), returns the | ||
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==Outputs== | ==Outputs== | ||
This function returns the powder average of whatever it is that the pulse sequence returns. | This function returns the powder average of whatever it is that the pulse sequence returns. | ||
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==Notes== | ==Notes== | ||
# Arbitrary order rotating frame transformation is supported, including infinite order. See [[rotframe.m]] for further information. | # Arbitrary order rotating frame transformation is supported, including infinite order. See [[rotframe.m]] for further information. | ||
| − | # Use 'single_crystal' powder grid for single crystal simulations. | + | # Use 'single_crystal' powder grid for spinning single crystal simulations. |
| − | # The function supports parallel processing via Matlab's Distributed Computing Toolbox - different system orientations are evaluated on different | + | # The function supports parallel processing via Matlab's Distributed Computing Toolbox - different system orientations are evaluated on different Matlab workers. |
==See also== | ==See also== | ||
| − | [[ | + | [[Kernel contexts]] |
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| + | [[Built-in_experiments#Solid_state_NMR_experiments|Solid state NMR experiments]] | ||
| − | ''Version 2. | + | ''Version 2.8, authors: [[Ilya Kuprov]]'' |
Revision as of 13:37, 29 July 2023
Fokker-Planck single angle spinning context. Generates a Liouvillian superoperator and passes it on to the pulse sequence function, which should be supplied as a handle.
Syntax
answer=singlerot(spin_system,pulse_sequence,parameters,assumptions)
Arguments
pulse_sequence - pulse sequence function handle. See the
experiments directory for the list of
pulse sequences that ship with Spinach.
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.rframes - rotating frame specification, e.g.
{{'13C',2},{'14N,3}} requests second
order rotating frame transformation
with respect to carbon-13 and third
order rotating frame transformation
with respect to nitrogen-14. When
this option is used, the assumptions
on the respective spins should be
laboratory frame.
parameters.grid - powder averaging grid
parameters.needs - a cell array of character strings spe-
cifying additional requirements that
the sequence has:
'iso_eq' - thermal equilibrium state
of the isotropic Hamiltonian will be
placed into parameters.rho0
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
assumptions - context-specific assumptions ('nmr', 'epr',
'labframe', etc.) - see the pulse sequence
header for information on this setting.
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
This function returns the powder average of whatever it is that the pulse sequence returns.
Notes
- Arbitrary order rotating frame transformation is supported, including infinite order. See rotframe.m for further information.
- Use 'single_crystal' powder grid for spinning single crystal simulations.
- The function supports parallel processing via Matlab's Distributed Computing Toolbox - different system orientations are evaluated on different Matlab workers.
See also
Version 2.8, authors: Ilya Kuprov
