DAngle (Module)
Calculate distance distribution and angle map for A–B···C
Overview
The DAngle module calculates the angle between two vectors $u$ and $v$ from two oriented sites A and B, forming the averages of the angle, the A···B distances, and the distance-angle map. The sites A and B must be present on the same molecule - C may exist anywhere. Internal angles - i.e. between sites A-B-C all on the same molecule - are excluded by default from the calculation, but may be included if required. If more flexibility is required, see the
Angle 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 ‘A’ in the interaction A-B-C. |
SiteB |
Site ... |
– |
Specify site(s) which represent ‘B’ in the interaction A-B-C. |
SiteC |
Site ... |
– |
Specify site(s) which represent ‘C’ in the interaction A-B-C. |
Ranges
| Keyword |
Arguments |
Default |
Description |
AngleRange |
double
double
double |
0.0
180.0
10.0 |
Range (min, max, bin width) of angle binning. |
DistanceRange |
double
double
double |
0.0
10.0
0.05 |
Range (min, max, bin width) of A-B distance binning. |
Exclusions & Restrictions
| Keyword |
Arguments |
Default |
Description |
ExcludeSameMolecule |
bool |
false` |
Whether to exclude correlations between B and C sites on the same molecule. |
Export
| Keyword |
Arguments |
Default |
Description |
ExportAngle |
Data1DFileAndFormat |
– |
File format and file name under which to save calculated A-B-C angle histogram. |
ExportDAngle |
Data2DFileAndFormat |
– |
File format and file name under which to save calculated (A-B)-C distance-angle map. |
ExportRDF |
Data1DFileAndFormat |
– |
File format and file name under which to save calculated A-B RDF data. |