Difference between revisions of "Masdnp.m"
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| − | Magic angle spinning DNP simulation. | + | {{DISPLAYTITLE:masdnp.m}} __NOTOC__ |
| + | Magic angle spinning DNP simulation, returning the rotor period averaged steady state magnetization. This function takes a lot of inspiration from the code donated by Fred Mentink, please cite Fred's papers if you are using it. | ||
==Syntax== | ==Syntax== | ||
dnp=masdnp(spin_system,parameters) | dnp=masdnp(spin_system,parameters) | ||
| − | |||
| − | |||
| − | |||
==Arguments== | ==Arguments== | ||
| − | parameters.spins | + | parameters.spins - the spins to microwave |
| − | |||
| − | parameters.rate | + | parameters.rate - spinning rate, Hz |
| + | |||
| + | parameters.axis - spinning axis direction vector. | ||
| − | parameters. | + | parameters.max_rank - rotor discretization grid rank |
| − | parameters. | + | parameters.mw_pwr - microwave power, rad/s |
| − | parameters. | + | parameters.mw_frq - microwave frequency, Hz |
| − | parameters. | + | parameters.mw_time - microwave irradiation duration |
| + | before the average magnetistion | ||
| + | is computed, seconds | ||
| − | parameters. | + | parameters.grid - the name of the spherical avera- |
| + | ging grid | ||
| − | parameters. | + | parameters.coil - detection state |
| − | + | parameters.verbose - set this to 1 to enable diag- | |
| − | + | nostic output | |
| − | parameters.verbose | + | |
| + | ==Outputs== | ||
| − | + | dnp - enhancement of the user-specified state relative to | |
| − | + | the thermal equilibrium | |
==Examples== | ==Examples== | ||
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==Notes== | ==Notes== | ||
| − | # | + | # Increase the rotor rank and the spherical grid size until the answer stops changing. You will likely need huge values for both parameters. |
| − | # | + | # This function must be called directly, without a context wrapper. |
==See also== | ==See also== | ||
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| − | ''Version 2. | + | ''Version 2.5, authors: [[Frederic Mentink-Vigier]], [[Ilya Kuprov]]'' |
Revision as of 15:28, 20 September 2020
Magic angle spinning DNP simulation, returning the rotor period averaged steady state magnetization. This function takes a lot of inspiration from the code donated by Fred Mentink, please cite Fred's papers if you are using it.
Syntax
dnp=masdnp(spin_system,parameters)
Arguments
parameters.spins - the spins to microwave
parameters.rate - spinning rate, Hz
parameters.axis - spinning axis direction vector.
parameters.max_rank - rotor discretization grid rank
parameters.mw_pwr - microwave power, rad/s
parameters.mw_frq - microwave frequency, Hz
parameters.mw_time - microwave irradiation duration
before the average magnetistion
is computed, seconds
parameters.grid - the name of the spherical avera-
ging grid
parameters.coil - detection state
parameters.verbose - set this to 1 to enable diag-
nostic output
Outputs
dnp - enhancement of the user-specified state relative to
the thermal equilibrium
Examples
A detailed walkthough for solid effect and cross effect MAS DNP is given in the example set. For a simple three-spin system discussed in Fred's paper, cross_effect_mas_enlev.m returns the rotor phase dependence of the energy levels in the system:
The energy level population dynamics during the first rotor cycle is returned by cross_effect_mas_dynam.m example:
The energy level population dynamics during the steady state rotor cycle is returned by cross_effect_mas_steady.m example:
and finally the steady state rotor-averaged, powder-averaged DNP amplitude is returned by a call to this function in cross_effect_mas_powder.m example file.
Notes
- Increase the rotor rank and the spherical grid size until the answer stops changing. You will likely need huge values for both parameters.
- This function must be called directly, without a context wrapper.
See also
dnp_field_scan.m, dnp_freq_scan.m, solid_effect.m
Version 2.5, authors: Frederic Mentink-Vigier, Ilya Kuprov
