Difference between revisions of "Zfs sampling.m"
(Created page with "Sampling function for the ZFS parameter distribution from Nurit Manukovsky's poster. The sampling points returned are D/D1 (first output), E/D (second output) and the corresp...") |
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| − | + | Gadolinium ZFS probability distribution function for DOTA-type ligand complexes in cryogenic water-methanol glasses. | |
| − | + | ||
| + | ==Syntax== | ||
| + | |||
| + | [D,E,W]=zfs_sampling(npoints_d,npoints_e,tol) | ||
| + | |||
| + | ==Description== | ||
| + | This function returns Gauss-Legendre quadrature sampling points and weights for the ZFS parameter distribution described in http://dx.doi.org/10.1007/BF03166762 (see Figure 5). This function is necessary in the simulation of solid state EPR experimens involving gadolinium ions because there is always a distribution of zero-field splitting parameters that must be integrated over. | ||
| + | |||
| + | ==Arguments== | ||
| + | |||
| + | npoints_d - number of Gauss-Legendre quadrature points in D | ||
| + | |||
| + | npoints_e - number of Gauss-Legendre quadrature points in D | ||
| + | |||
| + | tol - tolerance for integration weights below which the sampling points are dropped | ||
| + | |||
| + | ==Returns== | ||
| + | |||
| + | D - a vector of D/D1 values for each sampling point (see Figure 5 in the paper) | ||
| + | |||
| + | E - a vector of E/D values for each sampling point (see Figure 5 in the paper) | ||
| + | |||
| + | W - Gauss-Legendre quadrature weight for each point | ||
| + | |||
| + | ==Examples== | ||
| + | See the gadolinium DEER simulation examples in the example set. | ||
| + | |||
| + | ==Notes== | ||
| + | # Distribution parameters are different between ligands. Modify the function as appropriate for your case. | ||
| + | |||
| + | ==See also== | ||
| + | [[deer | ||
| + | |||
| + | |||
| + | - the sampling points returned are D/D1 (first | ||
output), E/D (second output) and the corresponding weights with | output), E/D (second output) and the corresponding weights with | ||
which the simulations should be summed (third output). The para- | which the simulations should be summed (third output). The para- | ||
| − | meters match those given in Figure 5 of Raitsimring et al, | + | meters match those given in Figure 5 of Raitsimring et al, Appl. |
Mag. Res. 28, 281-295 (2005). Syntax: | Mag. Res. 28, 281-295 (2005). Syntax: | ||
Revision as of 17:58, 13 August 2016
Gadolinium ZFS probability distribution function for DOTA-type ligand complexes in cryogenic water-methanol glasses.
Syntax
[D,E,W]=zfs_sampling(npoints_d,npoints_e,tol)
Description
This function returns Gauss-Legendre quadrature sampling points and weights for the ZFS parameter distribution described in http://dx.doi.org/10.1007/BF03166762 (see Figure 5). This function is necessary in the simulation of solid state EPR experimens involving gadolinium ions because there is always a distribution of zero-field splitting parameters that must be integrated over.
Arguments
npoints_d - number of Gauss-Legendre quadrature points in D
npoints_e - number of Gauss-Legendre quadrature points in D
tol - tolerance for integration weights below which the sampling points are dropped
Returns
D - a vector of D/D1 values for each sampling point (see Figure 5 in the paper)
E - a vector of E/D values for each sampling point (see Figure 5 in the paper)
W - Gauss-Legendre quadrature weight for each point
Examples
See the gadolinium DEER simulation examples in the example set.
Notes
- Distribution parameters are different between ligands. Modify the function as appropriate for your case.
See also
[[deer
- the sampling points returned are D/D1 (first
output), E/D (second output) and the corresponding weights with
which the simulations should be summed (third output). The para-
meters match those given in Figure 5 of Raitsimring et al, Appl.
Mag. Res. 28, 281-295 (2005). Syntax:
[D,E,W]=zfs_sampling(npoints_d,npoints_e,tol)
where the first two inputs give the number of integration points in D and E respectively and the last parameter is the tolerance for integration weights below which grid points are dropped.
