Analysis Modules

Calculate properties of interest from configurations

Angle (Module)

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

AvgMol (Module)

Calculate the average atomic coordinates for a particular species

AxisAngle (Module)

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

DAngle (Module)

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

HistogramCN (Module)

Calculate a histogram of coordination numbers for two sites

IntraAngle (Module)

Calculate angle distributions within molecules

IntraDistance (Module)

Calculate a site-site distance histogram within molecules

ModifierOSites (Module)

Calculate the bonding type and total bonding to oxygen in reference to a network former.

OrientedSDF (Module)

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

QSpecies (Module)

Calculate the number of bridging oxygen sites bonded to a network former.

SDF (Module)

Calculate a three-dimensional spatial distribution function

SiteRDF (Module)

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

VoxelDensity (Module)

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)