molgri.space

The sub-package molgri.space is only concerned with geometry in 3- and 4-dimensional spaces. It includes general functionality and no references to molecular structures.

Most of the modules are intended for internal use. The module that is the interface between grid implementation and pseudo-trajectory implementation is the fullgrid module.

Modules:

• analysis: implements statistical tests of uniformity in 3D and 4D spherical grids

• fullgrid: combines position grid with orientation grid and thus fully discretises approach space in Voronoi cells

• polytopes: implements 3D and 4D polytopes: cube, hypercube and icosahedron - needed for rotobj module

• rotations: implements transformation between grid objects and rotation objects

• rotobj: implements SphereGridNDim object using varius algorithms to distribute points on N-dim sphere

• translations: parses user inputs of translations (linear space discretisation)

• utils: provides other useful functions, eg normalisation, random quaternions

Modules

molgri.space.analysis	Analysis of uniformity of 3D and 4D sphere grids.
molgri.space.fullgrid	Full discretisation of space in spherical layers.
molgri.space.polytopes	NetworkX graphs representing Platonic solids in 3- or 4D.
molgri.space.rotations	Conversions rotations <-> grid points.
molgri.space.rotobj	Grids on N-dimensional spheres.
molgri.space.translations	Parse linear discretisations provided by users.
molgri.space.utils	Useful functions for rotations and vectors.