Ewald summation reciprocal energy. More...

#include <energy.h>

Inheritance diagram for Faunus::Energy::Ewald:

Collaboration diagram for Faunus::Energy::Ewald:

Public Member Functions
	Ewald (const Space &spc, const EwaldData &data)

	Ewald (const json &j, const Space &spc)

void	init () override
	reset and initialize

void	setOldGroups (const Space::GroupVector &old_groups)
	Optimization if old groups are available (optional) More...

void	updateState (const Change &change) override
	If `old_groups` have been set and if the change object is only partial, this will attempt to perform a faster, partial update of the k-vectors. More...

double	energy (const Change &change) override
	the selfEnergy() is omitted as this is added as a separate term in `Hamiltonian` (The pair-potential is responsible for this)

void	sync (EnergyTerm *energybase, const Change &change) override
	Sync (copy from) another energy instance. More...

void	to_json (json &j) const override
	json output

void	force (std::vector< Point > &forces) override

Public Member Functions inherited from Faunus::Energy::EnergyTerm
virtual void	force (PointVector &forces)
	update forces on all particles

Additional Inherited Members
Public Types inherited from Faunus::Energy::EnergyTerm
enum	MonteCarloState { ACCEPTED, TRIAL, NONE }

Public Attributes inherited from Faunus::Energy::EnergyTerm
MonteCarloState	state = MonteCarloState::NONE

std::string	name
	Meaningful name.

std::string	citation_information
	Possible reference; may be left empty.

TimeRelativeOfTotal< std::chrono::microseconds >	timer
	Timer for measuring speed.

Detailed Description

Ewald summation reciprocal energy.

This is error prone and should be handled before this step.

Member Function Documentation

void Faunus::Energy::Ewald::force ( std::vector< Point > & forces )

override

Parameters

forces Destination force vector

Calculate forces from reciprocal space. Note that the destination force vector will not be zeroed before addition.

void Faunus::Energy::Ewald::setOldGroups ( const Space::GroupVector & old_groups )

Optimization if old groups are available (optional)

When updating k-vectors an optimization can be performed if the old group positions are known.

Use this function to set a pointer to the old groups (usually from the accepted Space)

void Faunus::Energy::Ewald::sync	(	EnergyTerm *	other_energy,
		const Change &	change
	)

overridevirtual

Sync (copy from) another energy instance.

Parameters

other_energy	Other energy instance to copy data from
change	Describes the difference with the other energy term

void Faunus::Energy::Ewald::updateState ( const Change & change )

overridevirtual

If old_groups have been set and if the change object is only partial, this will attempt to perform a faster, partial update of the k-vectors.

Otherwise perform a full (slower) update.

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