Difference between revisions of "Interpmat.m"
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| − | Returns a matrix that acts on a stretched pseudocontact shift density cube | + | {{DISPLAYTITLE:interpmat.m}} __NOTOC__ |
| − | and projects out the values of the PCS at the Cartesian coordinates given. | + | Returns a matrix that acts on a stretched pseudocontact shift density cube and projects out the values of the PCS at the Cartesian coordinates given. Tricubic interpolation is used. |
| − | Tricubic interpolation is used. | ||
| − | + | ==Syntax== | |
| − | + | P=interpmat(cube_dims,ranges,xyz) | |
| − | + | ==Parameters== | |
| + | cube_dims - pseudocontact shift cube grid sizes, a vector of | ||
| + | three integers ordered as [X Y Z] | ||
| + | |||
ranges - cartesian axis extents for the pseudocontact shift | ranges - cartesian axis extents for the pseudocontact shift | ||
cube as [xmin xmax ymin ymax zmin zmax] in Angstroms. | cube as [xmin xmax ymin ymax zmin zmax] in Angstroms. | ||
| − | + | ||
xyz - nuclear coordinates as [x y z] with multiple rows) at | xyz - nuclear coordinates as [x y z] with multiple rows) at | ||
which PCS is to be evaluated, in Angstroms. | which PCS is to be evaluated, in Angstroms. | ||
| − | + | ==Outputs== | |
| − | + | ||
| − | P | + | P - matrix projecting out PCS values at the specified |
| − | + | nuclear positions from the stretched PCS cube. | |
| + | |||
| + | ==Notes== | ||
| + | This function is a part of the PCS inverse problem solver module; it should not normally be called directly by the user. | ||
| + | |||
| + | ==See also== | ||
| + | [[ppcs.m]], [[lpcs.m]], [[kpcs.m]], [[ipcs.m]], [[ilpcs.m]], [[xyz2pms.m]], [[hfc2pcs.m]], [[hfc2pms.m]], [[g2chi.m]], [[cgsppm2ang.m]], [[corrfun.m]], [[fdhess.m]], [[fdkup.m]], [[fdlap.m]], [[fdmat.m]], [[fdvec.m]], [[fdweights.m]], [[fpl2phan.m]], [[fpl2rho.m]], [[hydrodynamics.m]], [[oscillator.m]], [[overwound.m]], [[phan2fpl.m]], [[points2mult.m]], [[qform2sph.m]], [[qxspen_kernel.m]], [[spden.m]], [[Hyperfine_shift_module]], [[Kernel_utilities]] | ||
| − | + | ''Version 2.3, authors: [[Ilya Kuprov]]'' | |
| − | |||
Latest revision as of 19:38, 6 June 2026
Returns a matrix that acts on a stretched pseudocontact shift density cube and projects out the values of the PCS at the Cartesian coordinates given. Tricubic interpolation is used.
Syntax
P=interpmat(cube_dims,ranges,xyz)
Parameters
cube_dims - pseudocontact shift cube grid sizes, a vector of
three integers ordered as [X Y Z]
ranges - cartesian axis extents for the pseudocontact shift
cube as [xmin xmax ymin ymax zmin zmax] in Angstroms.
xyz - nuclear coordinates as [x y z] with multiple rows) at
which PCS is to be evaluated, in Angstroms.
Outputs
P - matrix projecting out PCS values at the specified
nuclear positions from the stretched PCS cube.
Notes
This function is a part of the PCS inverse problem solver module; it should not normally be called directly by the user.
See also
ppcs.m, lpcs.m, kpcs.m, ipcs.m, ilpcs.m, xyz2pms.m, hfc2pcs.m, hfc2pms.m, g2chi.m, cgsppm2ang.m, corrfun.m, fdhess.m, fdkup.m, fdlap.m, fdmat.m, fdvec.m, fdweights.m, fpl2phan.m, fpl2rho.m, hydrodynamics.m, oscillator.m, overwound.m, phan2fpl.m, points2mult.m, qform2sph.m, qxspen_kernel.m, spden.m, Hyperfine_shift_module, Kernel_utilities
Version 2.3, authors: Ilya Kuprov
