IntraAngle (Module)
Calculate angle distributions within molecules
Overview
The IntraAngle module calculates the angle histogram between three sites A···B···C. The angle is only calculated between sites present in the same molecule, and so represents an exclusively intramolecular angle distribution.
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 A-B-C angle binning. |
RangeAB |
double
double
double |
0.0
10.0
0.05 |
Range (min, max, bin width) of A-B distance binning. |
RangeBC |
double
double
double |
0.0
10.0
0.05 |
Range (min, max, bin width) of B-C distance binning. |
Restrictions
| Keyword |
Arguments |
Default |
Description |
Symmetric |
bool |
false |
Whether to consider the angle A-B-C as symmetric about 90, mapping all angles to the 0-90 range. |
Export
| Keyword |
Arguments |
Default |
Description |
ExportAngle |
Data1DFileAndFormat |
– |
File format and file name under which to save calculated A-B-C angle histogram. |