Difference between revisions of "Ocparse.m"
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| + | {{DISPLAYTITLE:ocparse.m}} __NOTOC__ | ||
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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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| − | ''Version 1.9, authors [[Elizaveta Suturina]], [[ | + | ==Parameters== |
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| + | filename - character string specifying the file to load | ||
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| + | 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]], [[cyprinol.m]], [[fatty_acid.m]], [[g2spinach.m]], [[gissmo2spinach.m]], [[gparse.m]], [[karplus_fit.m]], [[killcross.m]], [[killdiag.m]], [[merge_inp.m]], [[methyl_group.m]], [[nuclacid.m]], [[parsexml.m]], [[protein.m]], [[read_bmrb.m]], [[read_pdb_nuc.m]], [[read_pdb_pro.m]], [[v2spinach.m]], [[weblab2nqi.m]], [[Import,_export,_and_visualisation]] | ||
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| + | ''Version 1.9, authors: [[Ilya Kuprov]], [[Elizaveta Suturina]], [[Petra Pikulova]]'' | ||
Latest revision as of 19:39, 6 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
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, cyprinol.m, fatty_acid.m, g2spinach.m, gissmo2spinach.m, gparse.m, karplus_fit.m, killcross.m, killdiag.m, merge_inp.m, methyl_group.m, nuclacid.m, parsexml.m, protein.m, read_bmrb.m, read_pdb_nuc.m, read_pdb_pro.m, v2spinach.m, weblab2nqi.m, Import,_export,_and_visualisation
Version 1.9, authors: Ilya Kuprov, Elizaveta Suturina, Petra Pikulova
