Difference between revisions of "Ocparse.m"
(Sync syntax/arguments/outputs with current Spinach source) |
(Normalise remaining wiki page to current Spinach source header) |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:ocparse.m}} __NOTOC__ | {{DISPLAYTITLE:ocparse.m}} __NOTOC__ | ||
| − | 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). | + | 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) | |
Revision as of 15:13, 5 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)
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)
