Calculate Bond Angles At Particle

This OVITO Python modifier outputs the angles between all pairwise combinations of bonds at one particle.

Description

Python modifier for OVITO that looks up all bonds connected to the specified particle and calculates the angles between all pairwise combinations of those bonds. In other words, it returns the bond pair ids, particle triplet ids and angles for all particle triplets A--B--C that have the specified particle as center particle (B).

Parameters

• center_particle / "Compute for particle": The particle index or identifier of the central particle that all bonds are attached to.
• mode / "Choose particle by: Index/Identifier": Choose whether input center particle is specified by index or identifier.
• bond_mode / "List bonds by: Index/Identifier": Choose whether output bond pairs are listed by their index or identifier.

Example

Installation

• OVITO Pro built-in Python interpreter

ovitos -m pip install --user git+https://github.com/ovito-org/CalculateBondAnglesAtParticle.git

• Standalone Python package or Conda environment

pip install --user git+https://github.com/ovito-org/CalculateBondAnglesAtParticle.git

• Please note that the --user tag is recommended but optional and depends on your Python installation.

Technical information / dependencies

• Tested on OVITO version 3.9.1

Contact

Constanze Kalcher kalcher@ovito.org