CylindricalRegion (Node)

Constructs a cylindrical region
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.
Last modified October 30, 2024: feat: TR module added (#1956) (fe192b8)