struct site::IonEnvironment

Overview

#include <site.hpp>
 
struct IonEnvironment {
    // fields
 
    std::vector<int> ion;
    std::vector<int> shell;
    std::vector<double> iceFraction;
    std::vector<IonState> state;
    std::vector<std::vector<int>> members;
    int nIce = 0;
    int nFront = 0;
    int nLiquid = 0;
};

Detailed Documentation

Fields

std::vector<int> ion

cloud indices of the ions, in input order

std::vector<int> shell

water molecules within the cutoff

std::vector<double> iceFraction

labelled share of that shell

std::vector<std::vector<int>> members

per ion, the shell molecules (cloud indices)