Aggregate and sum energy terms. More...

#include <energy.h>

Inheritance diagram for Faunus::Energy::Hamiltonian:

Collaboration diagram for Faunus::Energy::Hamiltonian:

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

void	init () override
	reset and initialize

void	updateState (const Change &change) override
	Update internal state to reflect change in e.g. Space. More...

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

double	energy (const Change &change) override
	Energy due to changes.

const std::vector< double > &	latestEnergies () const
	Energies for each term from the latest call to `energy()`

Public Member Functions inherited from Faunus::BasePointerVector< EnergyTerm >
auto	begin () noexcept

auto	begin () const noexcept

auto	end () noexcept

auto	end () const noexcept

auto	empty () const noexcept

auto	size () const noexcept

auto &	back () noexcept

auto &	back () const noexcept

auto &	front () noexcept

auto &	front () const noexcept

auto &	at (size_t n)

auto &	at (size_t n) const

void	emplace_back (Args &... args)
	Create an (derived) instance and append a pointer to it to the vector.

void	emplace_back (const Args &... args)
	Create an (derived) instance and append a pointer to it to the vector.

auto &	push_back (value_type arg)
	Append a pointer to a (derived) instance to the vector.

auto &	operator= (const BasePointerVector< Tderived > &d)
	Allow assignment to a vector of ancestors.

auto	find () const
	Pointer list to all matching type.

std::shared_ptr< Tderived >	findFirstOf () const

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

Public Types inherited from Faunus::BasePointerVector< EnergyTerm >
using	value_type = std::shared_ptr< EnergyTerm >

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.

Public Attributes inherited from Faunus::BasePointerVector< EnergyTerm >
std::vector< value_type >	vec
	Vector of shared pointers to base class.

Detailed Description

Aggregate and sum energy terms.

Constructor & Destructor Documentation

Faunus::Energy::Hamiltonian::Hamiltonian	(	Space &	spc,
		const json &	j
	)

Todo:: Move addEwald to Nonbonded as it now has access to Hamiltonian and can add

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

overridevirtual

Update internal state to reflect change in e.g. Space.

This should be called whenever the Space is modified (particles, volume, etc) as some energy terms may depend on this.

One example is Ewald summation that needs to update k-vectors before calculating the energy.

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