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)

Arguments

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

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

Ilya Kuprov (ilya.kuprov@weizmann.ac.il)
Elizaveta Suturina( e.suturina@soton.ac.uk)
Petra Pikulova (484677@mail.muni.cz)