CalculateVector (Node)
Calculate a vector between two sites
| Context | Analysis |
| Name Required? | Yes |
| Branches | – |
Overview
The CalculateVector node calculates the vector between two provided sites $i$ and $j$, which are referenced from
Select
nodes.
Description
CalculateVector is one of several calculation nodes that determine and store a numerical result, ready for retrieval and use by other nodes in a procedure.
CalculateVector determines the vector $v_{ij}$ in 3D space between the selected sites $i$ and $j$, obeying the minimum image convention if the encompassing box is periodic. The resulting value is measured in Angstroms.
Options
Sites
| Keyword | Arguments | Default | Description |
|---|---|---|---|
I |
Select
|
– | Site that represents $i$ in the distance $i$-$j$, taken from the named
Select
node. |
J |
Select
|
– | Site that represents $j$ in the distance $i$-$j$, taken from the named
Select
node. |
Control
| Keyword | Arguments | Default | Description |
|---|---|---|---|
RotateIntoFrame |
bool |
false |
Whether to rotate the calculated vector into the local frame defined on $i$. If true, and the site $i$ has a set of axes defined, the vector is rotated into the frame of those axes. |
Last modified April 23, 2024: Update release notes. (70ff745)