.. index:: pair: struct; site::GuestOccupancy
.. _doxid-structsite_1_1_guest_occupancy:

struct site::GuestOccupancy
===========================

.. toctree::
	:hidden:

Overview
~~~~~~~~

Guests read against enumerated cages. :ref:`More...<details-structsite_1_1_guest_occupancy>`


.. ref-code-block:: cpp
	:class: doxyrest-overview-code-block

	#include <site.hpp>
	
	struct GuestOccupancy {
		// fields
	
		std::vector<int> :ref:`guestsPerCage<doxid-structsite_1_1_guest_occupancy_1ad78f4f4cadb48de07aef52d1b8acd2f6>`;
		std::vector<int> :ref:`cageOfGuest<doxid-structsite_1_1_guest_occupancy_1a348095e631c60ed6ca36475b8d3b3d9b>`;
		std::vector<double> :ref:`centreDistance<doxid-structsite_1_1_guest_occupancy_1a9c64c6621eb2d56b2ad7a3ab28d7d001>`;
		int :ref:`occupied<doxid-structsite_1_1_guest_occupancy_1aa03cd68e5f4575f5aabf5fedc5234a34>` = 0;
		int :ref:`multiply<doxid-structsite_1_1_guest_occupancy_1abdec0c14299ff5902b93dc131db43026>` = 0;
		int :ref:`free<doxid-structsite_1_1_guest_occupancy_1aca1af9a15208a80f6ddb598fa3a2c3bd>` = 0;
	};
.. _details-structsite_1_1_guest_occupancy:

Detailed Documentation
~~~~~~~~~~~~~~~~~~~~~~

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.

Fields
------

.. index:: pair: variable; guestsPerCage
.. _doxid-structsite_1_1_guest_occupancy_1ad78f4f4cadb48de07aef52d1b8acd2f6:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	std::vector<int> guestsPerCage

per cage, guests inside

.. index:: pair: variable; cageOfGuest
.. _doxid-structsite_1_1_guest_occupancy_1a348095e631c60ed6ca36475b8d3b3d9b:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	std::vector<int> cageOfGuest

per guest in input order, cage index or -1

.. index:: pair: variable; centreDistance
.. _doxid-structsite_1_1_guest_occupancy_1a9c64c6621eb2d56b2ad7a3ab28d7d001:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	std::vector<double> centreDistance

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

.. index:: pair: variable; occupied
.. _doxid-structsite_1_1_guest_occupancy_1aa03cd68e5f4575f5aabf5fedc5234a34:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	int occupied = 0

cages with at least one guest

.. index:: pair: variable; multiply
.. _doxid-structsite_1_1_guest_occupancy_1abdec0c14299ff5902b93dc131db43026:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	int multiply = 0

cages with more than one guest

.. index:: pair: variable; free
.. _doxid-structsite_1_1_guest_occupancy_1aca1af9a15208a80f6ddb598fa3a2c3bd:

.. ref-code-block:: cpp
	:class: doxyrest-title-code-block

	int free = 0

guests in no cage