Difference between revisions of "X2spinach.m"
m (Spot-update function page against current Spinach source) |
(Add NOTOC to Spinach function page header) |
||
| Line 1: | Line 1: | ||
{{DISPLAYTITLE:x2spinach.m}} __NOTOC__ | {{DISPLAYTITLE:x2spinach.m}} __NOTOC__ | ||
| − | |||
Reads [[Appendix_G:_SpinXML_infrastructure|SpinXML]] files and forms Spinach data structures. Syntax: | Reads [[Appendix_G:_SpinXML_infrastructure|SpinXML]] files and forms Spinach data structures. Syntax: | ||
Revision as of 16:59, 5 June 2026
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
Arguments
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, SpinXML infrastructure
