Vadj_matrix: Moleculors vertex adjacency matrix

In FedericoViv/Moleculors:

Description

This function calculate the V adjacency matrix using as Input the Hydrogen suppressed cartesian matrix. In order to compute the distances it starts by calculating the magnitude of the vector from each atom to one another. Then after rounding 'too many digits may lead to bad calculation in the following steps' it choose the smallest value 'different from 0' has the 1 distance value. A loop is used to assure that every value of lenght 1 has the same value for the normalization step following later. a normalization is the computed and every other value different from 1 is set to 0

Usage

Vadj_matrix(Cart_Input_Hsupp)

Arguments

Cart_Input_Hsupp

Cartesian coordinates of the molecule without the hydrogen atoms

Value

Vertex adjacency matrix for the loaded molecule. Matrix is stored in Mol_mat environment.

Examples

Vadj_matrix(input_H_suppressed)

FedericoViv/Moleculors documentation built on Jan. 17, 2022, 12:23 a.m.