Inheritance diagram for Faunus::ReactionCoordinate::MoleculeProperty:

Collaboration diagram for Faunus::ReactionCoordinate::MoleculeProperty:

Public Member Functions
	MoleculeProperty (const json &j, const Space &spc)

void	_to_json (json &j) const override
	json serialization

Public Member Functions inherited from Faunus::ReactionCoordinate::ReactionCoordinateBase
	ReactionCoordinateBase (const json &j)
	constructor reads resolution, min, max

double	operator() ()
	Calculates reaction coordinate.

bool	inRange (double coord) const
	Determines if coordinate is within [min,max].

Additional Inherited Members
Public Attributes inherited from Faunus::ReactionCoordinate::ReactionCoordinateBase
double	resolution = 0.0
	Resolution used when binning (histograms etc.)

double	minimum_value = 0.0
	Minimum allowed value.

double	maximum_value = 0.0
	Maximum allowed value.

std::string	name
	Meaningful, short name. Don't use spaces or weird characters.

Protected Attributes inherited from Faunus::ReactionCoordinate::ReactionCoordinateBase
std::function< double()>	function = nullptr
	returns reaction coordinate Default 1.0; currently unused

Detailed Description

Todo:: Refactor so that each scheme is a derived class implementing a virtual energy function instead of the std::function object

Constructor & Destructor Documentation

Faunus::ReactionCoordinate::MoleculeProperty::MoleculeProperty	(	const json &	j,
		const Space &	spc
	)

Warning: For the lambda capture, always capture "Space&" and not unerlying objects like particle or group. This is because the memory location of the latter may be modified after the lambda cration, thus leading to undefined dereferencing.

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