struct site::IceClusterIons

Overview

Connected components of ice atoms on the water graph, and the ion count per component: each ion is assigned to the cluster of the nearest ice atom within cutoff. More…

#include <site.hpp>
 
struct IceClusterIons {
    // fields
 
    std::vector<int> clusterOf;
    std::vector<int> ionsInCluster;
    std::vector<int> clusterOfIon;
    int nClusters = 0;
};

Detailed Documentation

Connected components of ice atoms on the water graph, and the ion count per component: each ion is assigned to the cluster of the nearest ice atom within cutoff.

Fields

std::vector<int> clusterOf

per atom, cluster id or -1

std::vector<int> ionsInCluster

per cluster

std::vector<int> clusterOfIon

per ion in input order, or -1