Difference between revisions of "Ocparse.m"
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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: | 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: | ||
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[density,ext,dx,dy,dz]=ocparse(filename,pad_factor) | [density,ext,dx,dy,dz]=ocparse(filename,pad_factor) | ||
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dx,dy,dz - grid steps in the three directions, Angstrom | dx,dy,dz - grid steps in the three directions, Angstrom | ||
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''Version 1.9, authors [[Elizaveta Suturina]], [[Ilya Kuprov]]'' | ''Version 1.9, authors [[Elizaveta Suturina]], [[Ilya Kuprov]]'' | ||
Revision as of 12:27, 25 April 2026
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
Version 1.9, authors Elizaveta Suturina, Ilya Kuprov
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
