AddPair (Node)
Insert correlated molecule pair into a box
| Context | Generation |
| Name Required? | No |
| Branches | – |
Overview
The AddPair node is a companion to the
Add
node, but instead operates on a pair of species. The population refers to a population of pairs of species which are added at their current coordinates, then translated / rotated uniformly in order to maintain their relative coordinates.
Periodic species cannot be used by this node, nor can
CoordinateSets
.
Description
For full details on the possible options, see the
Add
node.
Options
Targets
| Keyword | Arguments | Default | Description |
|---|---|---|---|
SpeciesA |
name |
– | Required Target species A of the pair to add. |
SpeciesB |
name |
– | Required Target species B of the pair to add. |
Density |
exprDensityUnit |
0.1 atoms/A3 |
Density at which to add the target species. Note that the use of this value differs according to the selected BoxAction (see above). |
Population |
expr |
0 |
Population of the pairs to add. |
Box Modification
| Keyword | Arguments | Default | Description |
|---|---|---|---|
BoxAction |
BoxActionStyle |
AddVolume |
Action to take on the Box geometry / volume on addition of the species |
ScaleA |
bool |
true |
Whether to scale the A cell axis when changing the cell volume. |
ScaleB |
bool |
true |
Whether to scale the B cell axis when changing the cell volume. |
ScaleC |
bool |
true |
Whether to scale the C cell axis when changing the cell volume. |
Positioning
| Keyword | Arguments | Default | Description |
|---|---|---|---|
Positioning |
PositioningType |
Random |
Positioning type for the pair. |
Region |
name |
– | Region node controlling the location of inserted species into the configuration. |
Rotate |
bool |
true |
Whether to randomly rotate the molecule pair on insertion. |