Analysis Modules

Calculate properties of interest from configurations

Calculate distance distributions and angle maps for A···B···C

Calculate the average atomic coordinates for a particular species

Calculate distance distribution and angle map between oriented sites A and B for A···B···C

Calculate distance distribution and angle map for A–B···C

Calculate angle distributions within molecules

Calculate a site-site distance histogram within molecules

Calculate a three-dimensional spatial distribution function, restricted by axis angles

Calculate a three-dimensional spatial distribution function

Calculate a site-site radial distribution function and associated coordination numbers

Histogram of atomic property (mass, atomic number, scattering length density) over 3D, voxelised unit cell model.

Last modified February 24, 2023: Docs 1.0 (#1221) (6f6c04b7e)