Faunus::Energy::Penalty Class Reference

sum_of_energy_increments is the total change of updating the energy function. More...

#include <penalty.h>

Inheritance diagram for Faunus::Energy::Penalty:

Collaboration diagram for Faunus::Energy::Penalty:

Public Member Functions
	Penalty (const json &j, const Space &spc)
	~Penalty () override
	destruct and save to disk (!) More...
double	energy (const Change &change) override
	energy due to change
void	sync (EnergyTerm *other, const Change &change) override
	Called when a move is accepted or rejected, as well as when initializing the system. More...
void	streamPenaltyFunction (std::ostream &stream) const
	Stream penalty function, offset with the minimum observed energy.
void	streamHistogram (std::ostream &stream) const
Public Member Functions inherited from Faunus::Energy::EnergyTerm
virtual void	init ()
	reset and initialize
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

Protected Types
typedef std::shared_ptr< ReactionCoordinate::ReactionCoordinateBase >	Tcoord

Protected Member Functions
void	logBarrierInformation () const
	Add barrier information to output log.

Protected Attributes
bool	verbose = false
	kæft op?
bool	avoid_energy_drift = true
	avoid energy drift when upgrading penalty function
size_t	number_of_reaction_coordinates = 0
	number of reaction coordinate
size_t	update_counter = 0
	number of calls to sync()
size_t	number_of_steps_between_updates
	update frequency [steps]
size_t	penalty_function_exchange_counter = 0
size_t	samplings
double	sum_of_energy_increments = 0
	total energy change of updating penalty function
double	energy_increment_scaling_factor = 1.0
	scaling factor for f0
double	energy_increment = 0.0
	penalty increment
std::vector< Tcoord >	reaction_coordinates_functions
	vector of reaction coordinate functions (length = 1 or 2)
std::vector< double >	latest_coordinate
	latest reaction coordinate (length = 1 or 2)
Table< unsigned int >	histogram
	count how often a reaction coordinate is visited
Table< double >	penalty_energy
	penalty energy as a function of coordinates

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

sum_of_energy_increments is the total change of updating the energy function.

If not handled this will appear as an energy drift (which it is!). To avoid this, this term is added to the energy but since it's the same in both the trial and old state energies it will not affect MC move acceptance.

Constructor & Destructor Documentation

~Penalty()

Faunus::Energy::Penalty::~Penalty ( )

override

destruct and save to disk (!)

Todo:

Foul to let constructor be responsible for i/o...

Member Function Documentation

sync()

void Faunus::Energy::Penalty::sync ( EnergyTerm *  other, const Change &  change  )

overridevirtual

Called when a move is accepted or rejected, as well as when initializing the system.

Todo:

: this doubles the MPI communication

Reimplemented from Faunus::Energy::EnergyTerm.

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

• src/penalty.h
• src/penalty.cpp