c2spinach.m

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