X2spinach.m

Reads SpinXML files and forms Spinach data structures. Syntax:

    [sys,inter]=x2spinach(filename,shielding_refs)

Parameters:

  shielding_refs - when absolute shielding is provided, this
                   array must give absolute shielding of the
                   corresponding nuclei in the reference sub-
                   stance, e.g. {{'1H',31.5},{'13C',189.7}}.
                   This is necessary because Spinach requires
                   chemical shifts rather than shieldings.

WARNING: this function assumes that the SpinXML file has passed the validation against the schema, which may be obtained from http://spindynamics.org/SpinXML.php

Parameters

  filename       - SpinXML file name

  shielding_refs - when absolute shielding is provided, this
                   array must give absolute shielding of the
                   corresponding nuclei in the reference sub-
                   stance, e.g. {{'1H',31.5},{'13C',189.7}}.
                   This is necessary because Spinach requires
                   chemical shifts rather than shieldings.
                   If chemical shifts are provided, use an
                   empty cell array.

Outputs

  sys, inter     - Spinach spin system input structures

See also

parsexml.m, gissmo2spinach.m, c2spinach.m, cyprinol.m, fatty_acid.m, g2spinach.m, gparse.m, karplus_fit.m, killcross.m, killdiag.m, merge_inp.m, methyl_group.m, nuclacid.m, ocparse.m, oparse.m, protein.m, read_bmrb.m, read_pdb_nuc.m, read_pdb_pro.m, v2spinach.m, weblab2nqi.m, Import,_export,_and_visualisation, Appendix_G:_SpinXML_infrastructure

Version 2.11, authors: Ilya Kuprov