Version 0.4

Version 0.4 was released on November 8, 2017, adding several new features (including one to resolve indeterminate types), fixing small bugs, and generally improving perherformance.

VoroTop code can be obtained directly from the GitLab repository using git by typing:

git clone https://gitlab.com/mLazar/VoroTop.git VoroTop

at the command line. To create the executable, enter the VoroTop folder and type 'make'. VoroTop can then be run by typing ./VoroTop at the command prompt. Additional version information can be found here.

An implementation of VoroTop is now available in the latest development version of OVITO.

Filters

Filters specify sets of Voronoi topologies associated with particular structure types. Each filter is stored in a text-based format. Structure types are listed first, and are labeled with increasing integer values starting at 1. Subsequent lines specify topological types (as recorded through Weinberg vectors) and their associated structure types.

Below are filters for several common structure types. Please be in touch if you are interested in generating additional ones not listed here.

Filter name	Structure		Notes
BCC	1	BCC	Identifies particles with body-centered cubic (BCC) local structure; ignores all other structure types.
FCC	1	FCC	Identifies particles with face-centered cubic (FCC) local structure; ignores all other structure types.
HCP	1	HCP	Identifies particles with hexagonal close-packed (HCP) local structure; ignores all other structure types.
ICOS	1	ICOS	Identifies particles with icosahedral local structure; ignores all other structure types.
FCC-HCP	1 2	FCC HCP (non-FCC)	Designed for studying FCC systems with HCP-type defects (e.g., dislocation, twin planes, and stacking faults).
HCP-FCC	1 2	HCP FCC (non-HCP)	Designed for studying HCP systems with FCC-type defects (e.g., dislocation, twin planes, and stacking faults).
FCC-both-HCP	1 2 3	FCC FCC/HCP HCP	Designed to study systems with both FCC and HCP local structure.
FCC-BCC-ICOS-HCP	1 2 3 4 5	FCC BCC ICOS FCC/HCP HCP	Designed to study general systems which may contain different structures.
TwoD	1 2 3 4 5 6 7 8 9 10	triangles quadrilaterals pentagons hexagons 7-gons 8-gons 9-gons 10-gons 11-gons 12-gons	Designed to study two-dimensional systems that are simulated inside a three-dimensional space. A particle with n Voronoi neighbors thus has the topology of a prism over an n-gon.
B123	1 2 3 4	BCC B1 B2 B3	Identifies three ∑5 symmetric tilt boundaries in a BCC bicrystal; we (arbitrarily) call them B1, B2, and B3.

Feedback

This software is currently in initial stages of development. Please feel free to be in touch with questions, comments, requests, or other suggestions for improvement. Also, if you are interested in collaborating on interesting research projects, please be in touch.

Related Software

The following software packages can be used in conjunction with VoroTop:

	Voro++	A software library for computing three-dimensional Voronoi tessellations, developed by Chris Rycroft (Harvard).
	OVITO	A visualization and analysis software package for atomistic data, developed by Alexander Stukowski (TU Darmstadt, Germany).
	AtomEye	An atomistic configuration viewer, developed by Ju Li (MIT).