ocparse.m

ORCA cube file parser. Extracts the normalised probability density and the associated metric information from ORCA spin density in "3D simple format" (see ORCA manual). Syntax:

    [density,ext,dx,dy,dz]=ocparse(filename,pad_factor)

Outputs:

    density  - probability density cube with dimensions
               ordered as [X Y Z]

    ext      - grid extents in Angstrom, ordered as
               [xmin xmax ymin ymax zmin zmax]

    dx,dy,dz - grid steps in the three directions, Angstrom

Parameters

filename - character string specifying the file to load

   pad_factor - padding factor specifying how many multiples
                the array dimension in zeros to add on each
                side of the cube

See also

oparse.m, c2spinach.m, x2spinach.m, Data import

Version 1.9, authors: Ilya Kuprov, Elizaveta Suturina, Petra Pikulova