site::IonEnvironment Struct Reference

#include <site.hpp>

Public Attributes
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< IonState >	state
std::vector< std::vector< int > >	members
	per ion, the shell molecules (cloud indices)
int	nIce = 0
int	nFront = 0
int	nLiquid = 0

Detailed Description

Definition at line 87 of file site.hpp.

Member Data Documentation

iceFraction

std::vector<double> site::IonEnvironment::iceFraction

labelled share of that shell

Definition at line 90 of file site.hpp.

ion

std::vector<int> site::IonEnvironment::ion

cloud indices of the ions, in input order

Definition at line 88 of file site.hpp.

members

std::vector<std::vector<int> > site::IonEnvironment::members

per ion, the shell molecules (cloud indices)

Definition at line 92 of file site.hpp.

nFront

int site::IonEnvironment::nFront = 0

Definition at line 94 of file site.hpp.

nIce

int site::IonEnvironment::nIce = 0

Definition at line 93 of file site.hpp.

nLiquid

int site::IonEnvironment::nLiquid = 0

Definition at line 95 of file site.hpp.

shell

std::vector<int> site::IonEnvironment::shell

water molecules within the cutoff

Definition at line 89 of file site.hpp.

state

std::vector<IonState> site::IonEnvironment::state

Definition at line 91 of file site.hpp.

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

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