Faunus::Energy::NonbondedCached< TPairEnergy, TPairingPolicy > Class Template Reference

Computes non-bonded energy contribution from changed particles. More...

#include <energy.h>

Inheritance diagram for Faunus::Energy::NonbondedCached< TPairEnergy, TPairingPolicy >:

Collaboration diagram for Faunus::Energy::NonbondedCached< TPairEnergy, TPairingPolicy >:

Public Member Functions
	NonbondedCached (const json &j, Space &spc, BasePointerVector< EnergyTerm > &pot)
void	init () override
	Cache pair interactions in matrix.
double	energy (const Change &change) override
	energy due to change
void	sync (EnergyTerm *base_ptr, const Change &change) override
	Copy energy matrix from other. More...
Public Member Functions inherited from Faunus::Energy::Nonbonded< TPairEnergy, TPairingPolicy >
	Nonbonded (const json &j, Space &spc, BasePointerVector< EnergyTerm > &pot)
double	particleParticleEnergy (const Particle &particle1, const Particle &particle2) override
double	groupGroupEnergy (const Group &group1, const Group &group2) override
void	from_json (const json &j)
void	to_json (json &j) const override
	json output
void	force (std::vector< Point > &forces) override
	Calculates the force on all particles. More...
Public Member Functions inherited from Faunus::Energy::EnergyTerm
virtual void	updateState (const Change &change)
	Update internal state to reflect change in e.g. Space. More...
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.
Protected Attributes inherited from Faunus::Energy::Nonbonded< TPairEnergy, TPairingPolicy >
const Space &	spc
	space to operate on
TPairEnergy	pair_energy
	a functor to compute non-bonded energy between two particles, see PairEnergy
TPairingPolicy	pairing
	pairing policy to effectively sum up the pairwise additive non-bonded energy
std::shared_ptr< EnergyAccumulatorBase >	energy_accumulator
	energy accumulator used for storing and summing pair-wise energies

Detailed Description

template<RequirePairEnergy TPairEnergy, typename TPairingPolicy>
class Faunus::Energy::NonbondedCached< TPairEnergy, TPairingPolicy >

Computes non-bonded energy contribution from changed particles.

Cache group2group energy once calculated, until a new trial configuration is provided. Not for general use as only partially implemented!

Original implementation, only refurbished. Generally suboptimal as only PairingPolicy::group2group method may be called. No internal energy is ever computed. Cannot deal with particle count changes. And other unmentioned constrains.

Template Parameters

TPairEnergy	a functor to compute non-bonded energy between two particles
TPairingPolicy	pairing policy to effectively sum up the pairwise additive non-bonded energy

Member Function Documentation

sync()

template<RequirePairEnergy TPairEnergy, typename TPairingPolicy >

void Faunus::Energy::NonbondedCached< TPairEnergy, TPairingPolicy >::sync ( EnergyTerm *  base_ptr, const Change &  change  )

inlineoverridevirtual

Copy energy matrix from other.

Parameters

base_ptr
change

Reimplemented from Faunus::Energy::EnergyTerm.

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

• src/energy.h