httk.atomistic.numeric_sites

The NumericSites presentation: a Sites object exposed as plain numpy numbers.

Classes

NumericSites

A plain-numpy presentation of a Sites object.

Module Contents

class httk.atomistic.numeric_sites.NumericSites(sites: httk.atomistic.sites_like.SitesLike)

A plain-numpy presentation of a Sites object.

Where a Sites holds its reduced coordinates exactly (an Nx3 rational FracVector), a NumericSites mirrors that interface but returns plain float64 numpy arrays, for callers who do not need exact arithmetic and just want numpy arrays. It is len/iter/indexable over its rows, each yielded as a (3,) numpy array.

The presentation is numpy-backed, so constructing a NumericSites requires numpy (the httk-atomistic[numpy] extra) and raises ImportError eagerly when it is unavailable. The exact object is always one hop away via exact.

property reduced_coords: httk.core.NumericVector

The Nx3 reduced site coordinates as a float64 numpy array.

property exact: httk.atomistic.sites.Sites

The exact Sites this presentation wraps.