Faunus::Region::WithinMoleculeType Class Reference

Within a spherical cutoff distance from a molecule type. More...

#include <regions.h>

Inheritance diagram for Faunus::Region::WithinMoleculeType:

Collaboration diagram for Faunus::Region::WithinMoleculeType:

Public Member Functions
	WithinMoleculeType (const Space &spc, std::string_view molecule_name, double threshold, bool use_region_mass_center, bool use_group_mass_center)
	WithinMoleculeType (const Space &spc, const json &j)
bool	isInside (const Point &position) const override
std::optional< double >	volume () const override
void	to_json (json &j) const override

Detailed Description

Within a spherical cutoff distance from a molecule type.

Checks if within a radial distance from any particle in any groups of the given molecular id (molecule_name). If the group is molecular, com can be used to check for a spherical volume around the mass center. If so, volume() returns the spherical volume, otherwise nullopt

Constructor & Destructor Documentation

WithinMoleculeType()

Faunus::Region::WithinMoleculeType::WithinMoleculeType	(	const Space &	spc,
		std::string_view	molecule_name,
		double	threshold,
		bool	use_region_mass_center,
		bool	use_group_mass_center
	)

Parameters

spc	Space to operate on
molecule_name	Molecule type to target
threshold	Radial distance threshold to particles or mass center in target groups
use_mass_center	Use mass-center distance for molecular groups
use_group_mass_center	Use group mass-center of when testing if molecules are within region

Exceptions

if	use_mass_center==true and the given molecule type is not molecular, i.e. has ill-defined mass center

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The documentation for this class was generated from the following files:

• src/regions.h
• src/regions.cpp