Difference between revisions of "Crystal.m"
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| − | {{DISPLAYTITLE:crystal.m}} | + | {{DISPLAYTITLE:crystal.m}} __NOTOC__ |
Static single crystal simulation context. This function positions the spin system at a particular angle in the laboratory frame of reference, generates Hamiltonian, relaxation superoperator, kinetics superoperator, applies the necessary offsets and rotating frame transformations, updates the parameter set, and passes all of that to the pulse sequence. | Static single crystal simulation context. This function positions the spin system at a particular angle in the laboratory frame of reference, generates Hamiltonian, relaxation superoperator, kinetics superoperator, applies the necessary offsets and rotating frame transformations, updates the parameter set, and passes all of that to the pulse sequence. | ||
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answer=pulse_sequence(spin_system,parameters,H,R,K) | answer=pulse_sequence(spin_system,parameters,H,R,K) | ||
| − | == | + | ==Parameters== |
| − | + | pulse_sequence - pulse sequence function handle | |
parameters.spins - a cell array giving the spins that | parameters.spins - a cell array giving the spins that | ||
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on the respective spins should be | on the respective spins should be | ||
laboratory frame. | laboratory frame. | ||
| + | |||
| + | parameters.needs - a cell array of strings specifying additional | ||
| + | information required by the sequence: | ||
| + | |||
| + | 'zeeman_op' - Zeeman part of the Hamiltonian | ||
| + | in the laboratory frame, to be placed into | ||
| + | parameters.hzeeman and sent to pulse sequence | ||
| + | |||
| + | 'aniso_eq' - thermal equilibrium is recomputed | ||
| + | using the full anisotropic Hamiltonian at the | ||
| + | current orientation, and sent to the pulse | ||
| + | sequence in parameters.rho0 subfield | ||
parameters.* - additional subfields may be required | parameters.* - additional subfields may be required | ||
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parameters.spn_dim - matrix dimension for the spin | parameters.spn_dim - matrix dimension for the spin | ||
dynamics subspace | dynamics subspace | ||
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==Notes== | ==Notes== | ||
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==See also== | ==See also== | ||
| − | + | [[assume.m]], [[rotframe.m]], [[doublerot.m]], [[floquet.m]], [[gridfree.m]], [[imaging.m]], [[liquid.m]], [[meshflow.m]], [[powder.m]], [[singlerot.m]], [[Kernel contexts]], [[Built-in_experiments]] | |
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| − | ''Version 2. | + | ''Version 2.8, authors: [[Ilya Kuprov]]'' |
Latest revision as of 19:35, 6 June 2026
Static single crystal simulation context. This function positions the spin system at a particular angle in the laboratory frame of reference, generates Hamiltonian, relaxation superoperator, kinetics superoperator, applies the necessary offsets and rotating frame transformations, updates the parameter set, and passes all of that to the pulse sequence.
Syntax
answer=crystal(spin_system,@pulse_sequence,parameters,assumptions)
The pulse sequence should have the following input syntax:
answer=pulse_sequence(spin_system,parameters,H,R,K)
Parameters
pulse_sequence - pulse sequence function handle
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.orientation - a row vector of the three Euler angles
(in radians) giving the orientation of
the system relative to the input orien-
tation.
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.needs - a cell array of strings specifying additional
information required by the sequence:
'zeeman_op' - Zeeman part of the Hamiltonian
in the laboratory frame, to be placed into
parameters.hzeeman and sent to pulse sequence
'aniso_eq' - thermal equilibrium is recomputed
using the full anisotropic Hamiltonian at the
current orientation, and sent to the pulse
sequence in parameters.rho0 subfield
parameters.* - additional subfields may be required
by your pulse sequence - check its
documentation page
assumptions - a character string setting the simulation
assumptions, e.g. 'nmr' - see assume.m
for further details.
Outputs
This function returns whatever the pulse sequence returns. 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
Notes
Arbitrary order rotating frame transformation is supported, including infinite order. See rotframe.m for further information.
See also
assume.m, rotframe.m, doublerot.m, floquet.m, gridfree.m, imaging.m, liquid.m, meshflow.m, powder.m, singlerot.m, Kernel contexts, Built-in_experiments
Version 2.8, authors: Ilya Kuprov
