HistogramCN (Module)
Calculate a histogram of coordination numbers for two sites
Overview
The HistogramCN module calculates a distribution of coordination numbers between two sites A and B over a defined distance range.
Options
Targets
| Keyword |
Arguments |
Default |
Description |
Configuration |
Configuration |
– |
Required
Specifies the configuration on which to operate. |
Sites
| Keyword |
Arguments |
Default |
Description |
SiteA |
Site ... |
– |
Set the site(s) ‘A’ which are to represent the reference origin. |
SiteB |
Site ... |
– |
Set the site(s) ‘B’ for which the coordination number around the origin sites should be calculated. |
Ranges
| Keyword |
Arguments |
Default |
Description |
DistanceRange |
double
double
double |
0.0
5.0
0.05 |
Distance range (min, max) over which to calculate coordination number from central site. |
Export
| Keyword |
Arguments |
Default |
Description |
Export |
Data1DFileAndFormat |
– |
File format and file name under which to save calculated HitogramCN data. |