Module tap03
source code
The Trott, Abergel and Palmer (2003) off-resonance 2-site exchange
R1rho TAP03
model.
Description
This module is for the function, gradient and Hessian of the TAP03
model.
References
The model is named after the reference:
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Trott, O., Abergel, D., and Palmer, A. (2003). An
average-magnetization analysis of R1rho relaxation outside of the
fast exchange. Mol. Phys., 101, 753-763. (DOI: 10.1080/0026897021000054826).
Code origin
The code was copied from the TP02 model (via
the MP05
model), hence it originates as the funTrottPalmer.m Matlab file from
the sim_all.tar file attached to task #7712 (https://web.archive.org/web/https://gna.org/task/?7712).
This is code from Nikolai Skrynnikov and Martin Tollinger.
Links to the copyright licensing agreements from all authors
are:
Links
More information on the TAP03 model can be found in the:
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r1rho_TAP03(r1rho_prime=None,
omega=None,
offset=None,
pA=None,
dw=None,
kex=None,
R1=0.0,
spin_lock_fields=None,
spin_lock_fields2=None,
back_calc=None)
Calculate the R1rho' values for the TP02 model. |
source code
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__package__ = ' lib.dispersion '
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Imports:
any,
arctan2,
isfinite,
min,
sin,
sqrt,
sum,
fix_invalid,
masked_where
r1rho_TAP03(r1rho_prime=None,
omega=None,
offset=None,
pA=None,
dw=None,
kex=None,
R1=0.0,
spin_lock_fields=None,
spin_lock_fields2=None,
back_calc=None)
| source code
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Calculate the R1rho' values for the TP02 model.
See the module docstring for details. This is the Trott, Abergel and
Palmer (2003) equation.
- Parameters:
r1rho_prime (numpy float array of rank [NE][NS][NM][NO][ND]) - The R1rho_prime parameter value (R1rho with no exchange).
omega (numpy float array of rank [NE][NS][NM][NO][ND]) - The chemical shift for the spin in rad/s.
offset (numpy float array of rank [NE][NS][NM][NO][ND]) - The spin-lock offsets for the data.
pA (float) - The population of state A.
dw (numpy float array of rank [NE][NS][NM][NO][ND]) - The chemical exchange difference between states A and B in rad/s.
kex (float) - The kex parameter value (the exchange rate in rad/s).
R1 (numpy float array of rank [NE][NS][NM][NO][ND]) - The R1 relaxation rate.
spin_lock_fields (numpy float array of rank [NE][NS][NM][NO][ND]) - The R1rho spin-lock field strengths (in rad.s^-1).
spin_lock_fields2 (numpy float array of rank [NE][NS][NM][NO][ND]) - The R1rho spin-lock field strengths squared (in rad^2.s^-2).
This is for speed.
back_calc (numpy float array of rank [NE][NS][NM][NO][ND]) - The array for holding the back calculated R1rho values. Each
element corresponds to the combination of offset and spin lock
field.
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