Difference between revisions of "C2spinach.m"
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{{DISPLAYTITLE:c2spinach.m}} __NOTOC__ | {{DISPLAYTITLE:c2spinach.m}} __NOTOC__ | ||
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Reads the "new format" section of CASTEP .magres files. | Reads the "new format" section of CASTEP .magres files. | ||
==Syntax== | ==Syntax== | ||
| − | props=c2spinach(file_name) | + | props=c2spinach(file_name) |
| − | == | + | ==Parameters== |
| − | file_name - the name of the *.magres file, a | + | file_name - the name of the *.magres file, a |
character string | character string | ||
==Outputs== | ==Outputs== | ||
| − | props. | + | props.coords - atomic coordinates (Angstrom) |
| − | + | ||
props.symbols - atomic symbols | props.symbols - atomic symbols | ||
| − | + | ||
props.natoms - number of atoms | props.natoms - number of atoms | ||
| − | + | ||
props.filename - log file name | props.filename - log file name | ||
| − | + | ||
props.cst - chemical shielding tensors relative | props.cst - chemical shielding tensors relative | ||
to the bare nucleus in vacuum, ppm | to the bare nucleus in vacuum, ppm | ||
| − | + | ||
props.efg - EFG tensors, a.u.^-3 | props.efg - EFG tensors, a.u.^-3 | ||
| − | |||
| − | |||
| − | |||
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==Notes== | ==Notes== | ||
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CASTEP has a printing bug wit over 100 nuclei. A kind of workaround was implemented, but keep an eye on it. | CASTEP has a printing bug wit over 100 nuclei. A kind of workaround was implemented, but keep an eye on it. | ||
==See also== | ==See also== | ||
| − | + | [[oparse.m]], [[ocparse.m]], [[gparse.m]], [[g2spinach.m]], [[cyprinol.m]], [[fatty_acid.m]], [[gissmo2spinach.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]], [[x2spinach.m]], [[Import,_export,_and_visualisation]] | |
| − | [[ | ||
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''Version 2.4, authors: [[Ilya Kuprov]]'' | ''Version 2.4, authors: [[Ilya Kuprov]]'' | ||
Latest revision as of 19:34, 6 June 2026
Reads the "new format" section of CASTEP .magres files.
Syntax
props=c2spinach(file_name)
Parameters
file_name - the name of the *.magres file, a
character string
Outputs
props.coords - atomic coordinates (Angstrom)
props.symbols - atomic symbols
props.natoms - number of atoms
props.filename - log file name
props.cst - chemical shielding tensors relative
to the bare nucleus in vacuum, ppm
props.efg - EFG tensors, a.u.^-3
Notes
CASTEP has a printing bug wit over 100 nuclei. A kind of workaround was implemented, but keep an eye on it.
See also
oparse.m, ocparse.m, gparse.m, g2spinach.m, cyprinol.m, fatty_acid.m, gissmo2spinach.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, x2spinach.m, Import,_export,_and_visualisation
Version 2.4, authors: Ilya Kuprov
