Difference between revisions of "Interpmat.m"
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| − | Returns a matrix that acts on a stretched pseudocontact shift density cube | + | {{DISPLAYTITLE:function.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) | |
| − | + | ==Arguments== | |
| + | 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]] | ||
| + | |||
| − | + | ''Version 2.3, authors: [[Ilya Kuprov]]'' | |
| − | |||
Revision as of 17:10, 27 December 2018
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)
Arguments
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
Version 2.3, authors: Ilya Kuprov
