SDF (Module)
Calculate a three-dimensional spatial distribution function
Overview
The SDF module calculates a three-dimensional spatial density / distribution function between two sites A and B over a defined volume range. The central site A must be an oriented site.
See also the
OrientedSDF module.
Options
Targets
| Keyword |
Arguments |
Default |
Description |
Configuration |
Configuration |
– |
Required
Specifies the configuration on which to operate. |
Sites
| Keyword |
Arguments |
Default |
Description |
SiteA |
Site ... |
– |
Specify site(s) which represent the central site ‘A’. All specified sites must be oriented. |
SiteB |
Site ... |
– |
Specify site(s) which represent the surrounding site ‘B’. |
Ranges
| Keyword |
Arguments |
Default |
Description |
RangeX |
double
double
double |
-10.0
10.0
0.5 |
Range (min, max, bin width) of volume over which to bin along X. |
RangeY |
double
double
double |
-10.0
10.0
0.5 |
Range (min, max, bin width) of volume over which to bin along Y. |
RangeZ |
double
double
double |
-10.0
10.0
0.5 |
Range (min, max, bin width) of volume over which to bin along Z. |
Exclusions
| Keyword |
Arguments |
Default |
Description |
ExcludeSameMolecule |
bool |
false |
Whether to exclude correlations between A and B sites on the same molecule. |
Export
| Keyword |
Arguments |
Default |
Description |
ExportSDF |
Data3DFileAndFormat |
– |
File format and file name under which to save calculated SDF data. |