GeneralRegion (Node)

Context	Generation
Name Required?	Yes
Branches	–

Overview

The GeneralRegion node generates a region encapsulating the free or void space within a box - it is therefore particularly suitable as a region for the insertion of new molecules by an Add node.

Description

The GeneralRegion node assesses the current contents of a configuration and locates “free volume” into which molecules can be added. Volume is excluded based on the proximity of existing atoms in the configuration - a volume element is excluded if any atom is within the tolerance distance specified of its coordinate centre.

Options

Definition

Keyword	Arguments	Default	Description
Tolerance	double	2.0	Minimum distance at which an existing atom may reside next to a voxel’s central coordinate. If an atom exists at a shorter distance, that voxel is excluded.

Grid

Keyword	Arguments	Default	Description
VoxelSize	double	1.0	Cubic voxel length to use when partitioning space. A smaller voxel size gives a more fine-grained region, at the expense of memory and speed.
Invert	bool	false	Invert the logic used to determine free space in the region.