r2eff_ns_mmq_3site_sq_dq_zq(M0=None,
F_vector=array([ 1., 0., 0.]),
m1=None,
m2=None,
R20A=None,
R20B=None,
R20C=None,
pA=None,
pB=None,
pC=None,
dw_AB=None,
dw_AC=None,
dwH_AB=None,
dwH_AC=None,
k_AB=None,
k_BA=None,
k_BC=None,
k_CB=None,
k_AC=None,
k_CA=None,
inv_tcpmg=None,
tcp=None,
back_calc=None,
num_points=None,
power=None)
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The 3-site numerical solution to the Bloch-McConnell equation for SQ,
ZQ, and DQ data.
The notation used here comes from:
-
Dmitry M. Korzhnev, Philipp Neudecker, Anthony Mittermaier, Vladislav
Yu. Orekhov, and Lewis E. Kay (2005). Multiple-site exchange in
proteins studied with a suite of six NMR relaxation dispersion
experiments: An application to the folding of a Fyn SH3 domain
mutant. J. Am. Chem. Soc., 127, 15602-15611. (doi:
http://dx.doi.org/10.1021/ja054550e).
This function calculates and stores the R2eff values.
- Parameters:
M0 (numpy float64, rank-1, 7D array) - This is a vector that contains the initial magnetizations
corresponding to the A and B state transverse magnetizations.
F_vector (numpy rank-1, 3D float64 array) - The observable magnitisation vector. This defaults to [1, 0] for
X observable magnitisation.
m1 (numpy rank-2, 3D complex64 array) - A complex numpy matrix to be populated.
m2 (numpy rank-2, 3D complex64 array) - A complex numpy matrix to be populated.
R20A (float) - The transverse, spin-spin relaxation rate for state A.
R20B (float) - The transverse, spin-spin relaxation rate for state B.
R20C (float) - The transverse, spin-spin relaxation rate for state C.
pA (float) - The population of state A.
pB (float) - The population of state B.
pC (float) - The population of state C.
dw_AB (float) - The combined chemical exchange difference between states A and B
in rad/s. It should be set to dwH for 1H SQ data, dw for
heteronuclear SQ data, dwH-dw for ZQ data, and dwH+dw for DQ
data.
dw_AC (float) - The combined chemical exchange difference between states A and C
in rad/s. It should be set to dwH for 1H SQ data, dw for
heteronuclear SQ data, dwH-dw for ZQ data, and dwH+dw for DQ
data.
dwH_AB (float) - Unused - this is simply to match the r2eff_mmq_3site_mq()
function arguments.
dwH_AC (float) - Unused - this is simply to match the r2eff_mmq_3site_mq()
function arguments.
k_AB (float) - The rate of exchange from site A to B (rad/s).
k_BA (float) - The rate of exchange from site B to A (rad/s).
inv_tcpmg (float) - The inverse of the total duration of the CPMG element (in inverse
seconds).
tcp (numpy rank-1 float array) - The tau_CPMG times (1 / 4.nu1).
back_calc (numpy rank-1 float array) - The array for holding the back calculated R2eff values. Each
element corresponds to one of the CPMG nu1 frequencies.
num_points (int) - The number of points on the dispersion curve, equal to the length
of the tcp and back_calc arguments.
power (numpy int16, rank-1 array) - The matrix exponential power array.
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