calc.dists: Calculation of Distances

In SOMMD: Self Organising Maps for the Analysis of Molecular Dynamics Data

Calculation of Distances

Description

Compute the pairwise distance matrix of a given set of coordinates, and only retain to some selected distances

Usage

calc.dists(coord, mol.1_id = FALSE, mol.2_id = FALSE, sele = FALSE)

Arguments

coord	matrix of N atomic coordinates (N rows, 3 columns)
mol.1_id	vector containing the index of the first molecule for intermolecular distances only
mol.2_id	vector containing the index of the second molecule for intermolecular distances only
sele	contains the selection of distances coming from the native_contacts function

Value

A matrix contaning the selected distances for a frame

Author(s)

Stefano [e-mail]

SOMMD documentation built on Oct. 2, 2024, 5:07 p.m.