Guests read against enumerated cages. More...

#include <site.hpp>

Public Attributes
std::vector< int >	guestsPerCage
	per cage, guests inside
std::vector< int >	cageOfGuest
	per guest in input order, cage index or -1
std::vector< double >	centreDistance
	per guest, distance to its cage centre (-1 when free)
int	occupied = 0
	cages with at least one guest
int	multiply = 0
	cages with more than one guest
int	free = 0
	guests in no cage
std::vector< int >	occupancyHistogram
	hist[k] = cages with k guests

Detailed Description

Guests read against enumerated cages.

A cage is a set of vertex atoms; its centre is the periodic centroid of the vertices. A guest (methane, THF, an ion, any atom outside the network) sits in the cage whose centre is nearest to it when that centre is within radius; a guest with no centre within radius is free. This is the occupancy of a clathrate hydrate (fraction of 5^12 and 5^12 6^2 cages filled) and the test of whether an ion sits inside the network rather than at a vertex.

Definition at line 121 of file site.hpp.

Member Data Documentation

◆ cageOfGuest

std::vector<int> site::GuestOccupancy::cageOfGuest

per guest in input order, cage index or -1

Definition at line 123 of file site.hpp.

◆ centreDistance

std::vector<double> site::GuestOccupancy::centreDistance

per guest, distance to its cage centre (-1 when free)

Definition at line 124 of file site.hpp.

◆ free

int site::GuestOccupancy::free = 0

guests in no cage

Definition at line 127 of file site.hpp.

◆ guestsPerCage

std::vector<int> site::GuestOccupancy::guestsPerCage

per cage, guests inside

Definition at line 122 of file site.hpp.

◆ multiply

int site::GuestOccupancy::multiply = 0

cages with more than one guest

Definition at line 126 of file site.hpp.

◆ occupancyHistogram

std::vector<int> site::GuestOccupancy::occupancyHistogram

hist[k] = cages with k guests

Definition at line 128 of file site.hpp.

◆ occupied

int site::GuestOccupancy::occupied = 0

cages with at least one guest

Definition at line 125 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

Public Attributes