Module tp02
source code
The Trott and Palmer (2002) 2-site exchange R1rho TP02 model.
Description
This module is for the function, gradient and Hessian of the TP02 model.
References
The model is named after the reference:
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Trott, O. and Palmer, 3rd, A. G. (2002). R1rho relaxation outside
of the fast-exchange limit. J. Magn. Reson., 154(1),
157-160. (DOI: 10.1006/jmre.2001.2466).
Code origin
The code 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 TP02 model can be found in the:
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r1rho_TP02(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:
arctan2,
isfinite,
min,
sin,
sum,
fix_invalid,
masked_where
r1rho_TP02(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 and Palmer
(2002) equation according to Korzhnev (J. Biomol. NMR (2003), 26,
39-48).
- 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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