CalculateAxisAngle (Module)
Calculate distance distribution and angle map between oriented sites A and B for A···B···C
Overview
The CalculateAxisAngle
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.
Keywords
Targets
Keyword | Arguments | Default | Description |
---|---|---|---|
Configuration |
Configuration |
-- |
Required Specifies the configuration on which to operate. |
Control
Keyword | Arguments | Default | Description |
---|---|---|---|
AngleRange |
double double double |
0.0 180.0 10.0 |
Range (min, max, bin width) of angle binning. |
AxisA |
SiteAxis |
XAxis |
Axis representing the vector on site A to use in forming the angle. |
AxisB |
SiteAxis |
XAxis |
Axis representing the vector on site B to use in forming the angle. |
DistanceRange |
double double double |
0.0 10.0 0.05 |
Range (min, max, bin width) of A-B distance binning. |
ExcludeSameMolecule |
bool |
false` | Whether to exclude correlations between A and B sites on the same molecule. |
SiteA |
Site ... |
– | Specify site(s) which represent the first site ‘A’. |
SiteB |
Site ... |
– | Specify site(s) which represent the second site ‘B’. |
Symmetric |
bool |
false |
Whether to consider the angle 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 angle histogram. |
ExportDAngle |
Data2DFileAndFormat |
– | File format and file name under which to save calculated distance-angle map. |
ExportRDF |
Data1DFileAndFormat |
– | File format and file name under which to save calculated A-B RDF data. |
Last modified March 10, 2023: Web docs styling (#1350) (43924dc)