return gradient of data in gaussian type cube file (.cub).
Syntax
[xGradient,yGradient,zGradient]=gradcub(path)
[xGradient,yGradient,zGradient]=gradcub(data)
[xGradient,yGradient,zGradient]=gradcub(...,'normalize')
Description
[xGradient,yGradient,zGradient]=gradcub(path) return x, y and z components of gradient vector of .cub file.
[xGradient,yGradient,zGradient]=gradcub(data) return x, y and z components of gradient vector of 3d matrix data.xGradient, yGradient and zGradient have the same size of data.
[xGradient,yGradient,zGradient]=gradcub(...,'normalize') return normalized x, y and z components of gradient vector, that is, \(x^2+y^2+z^2=1\).
Examples
show gradient arrow of totesp.cub.
[xGrid,yGrid,zGrid,data,atoms,coordinates]=cub2mat('totesp.cub');
[xGradient,yGradient,zGradient]=gradcub(data,'normalize');
hold on
quiver3(xGrid,yGrid,zGrid,-xGradient,-yGradient,-zGradient,0.5);
showmol(atoms,coordinates);
hold off
xlim([-1,1])
ylim([-1,1])
zlim([-1,1])
