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>

Public Attributes
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
int	nClusters = 0

Detailed Description

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.

Definition at line 158 of file site.hpp.

Member Data Documentation

◆ clusterOf

std::vector<int> site::IceClusterIons::clusterOf

per atom, cluster id or -1

Definition at line 159 of file site.hpp.

◆ clusterOfIon

std::vector<int> site::IceClusterIons::clusterOfIon

per ion in input order, or -1

Definition at line 161 of file site.hpp.

◆ ionsInCluster

std::vector<int> site::IceClusterIons::ionsInCluster

per cluster

Definition at line 160 of file site.hpp.

◆ nClusters

int site::IceClusterIons::nClusters = 0

Definition at line 162 of file site.hpp.

The documentation for this struct was generated from the following file:

/home/runner/work/seams-core/seams-core/src/include/internal/site.hpp