api

A module containing all api functions for the PQAnalysis.core package.

All of this functions are provided within the namespace of the PQAnalysis.core package.

Summary

Functions:

distance

Returns the distances between all combinations of two position arrays.

Reference

distance(
pos1: Np1DNumberArray | Np2DNumberArray,
pos2: Np1DNumberArray | Np2DNumberArray,
cell: Cell = Cell(),
**kwargs,
) → PositiveReal | Np1DNumberArray | Np2DNumberArray[source]

Returns the distances between all combinations of two position arrays.

Notes

In more detail this function returns the distances between all combinations of two positions in the position arrays ‘pos1’ and ‘pos2’. If pos1 and pos2 are both 1D arrays, the distance between the two positions is returned. If pos1 is a 1D array and pos2 is a 2D array, the distances between the position in pos1 and all positions in pos2 are returned. If pos1 and pos2 are both 2D arrays, the distances between all combinations of positions in pos1 and pos2 are returned.

The only requirement for the position arrays is that the last dimension has to be 3, which represents the x, y and z coordinates of the position(s).

Examples

>>> from PQAnalysis.core import distance, Cell
>>> import numpy as np

>>> pos1 = np.array([0, 0, 0])
>>> pos2 = np.array([1, 1, 1])
>>> distance(pos1, pos2)
array([[1.73205081]])

>>> pos1 = np.array([0, 0, 0])
>>> pos2 = np.array([[1, 1, 1], [0.5, 0.5, 0.5]])
>>> distance(pos1, pos2)
array([[1.73205081, 0.8660254 ]])

>>> pos1 = np.array([0, 0, 0])
>>> pos2 = np.array([[1, 1, 1], [0.5, 0.5, 0.5]])
>>> distance(pos1, pos2, cell=Cell(0.7, 0.7, 0.7))
array([[0.519615, 0.3464102]])
Parameters:
Returns:

The distance(s) between the two position(s) (arrays).

Return type:

PositiveReal | Np1DNumberArray | Np2DNumberArray