Difference between revisions of "Ocparse.m"
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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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==Arguments== | ==Arguments== | ||
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==See also== | ==See also== | ||
[[oparse.m]], [[c2spinach.m]], [[x2spinach.m]], [[Import,_export,_and_visualisation#Data_import|Data import]] | [[oparse.m]], [[c2spinach.m]], [[x2spinach.m]], [[Import,_export,_and_visualisation#Data_import|Data import]] | ||
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| + | ''Version 1.9, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]], [[Petra Pikulova]]'' | ||
Revision as of 17:26, 5 June 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
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
See also
oparse.m, c2spinach.m, x2spinach.m, Data import
Version 1.9, authors: Ilya Kuprov, Elizaveta Suturina, Petra Pikulova
