CylindricalRegion (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
OriginFrac	Vec3<double>	0.0 0.0 0.0	Origin of vector in fractional coordinates
Radius	double	2.0	Cylinder radius
Vector	Vec3<double>	0.0 0.0 1.0	Vector of cylinder

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.