AndersenThermostat Class Reference

This class uses the Andersen method to maintain constant temperature. More...

#include <AndersenThermostat.h>

Inheritance diagram for AndersenThermostat:

Public Member Functions
	AndersenThermostat (double defaultTemperature, double defaultCollisionFrequency)
	Create an AndersenThermostat. More...
double	getDefaultTemperature () const
	Get the default temperature of the heat bath (in Kelvin). More...
void	setDefaultTemperature (double temperature)
	Set the default temperature of the heat bath. More...
double	getDefaultCollisionFrequency () const
	Get the default collision frequency (in 1/ps). More...
void	setDefaultCollisionFrequency (double frequency)
	Set the default collision frequency. More...
int	getRandomNumberSeed () const
	Get the random number seed. More...
void	setRandomNumberSeed (int seed)
	Set the random number seed. More...
Public Member Functions inherited from Force
	Force ()
virtual	~Force ()
int	getForceGroup () const
	Get the force group this Force belongs to. More...
void	setForceGroup (int group)
	Set the force group this Force belongs to. More...

Static Public Member Functions
static const std::string &	Temperature ()
	This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin). More...
static const std::string &	CollisionFrequency ()
	This is the name of the parameter which store the current collision frequency (in 1/ps). More...

Protected Member Functions
ForceImpl *	createImpl () const
	When a Context is created, it invokes this method on each Force in the System. More...
Protected Member Functions inherited from Force
ForceImpl &	getImplInContext (Context &context)
	Get the ForceImpl corresponding to this Force in a Context. More...
ContextImpl &	getContextImpl (Context &context)
	Get the ContextImpl corresponding to a Context. More...

Detailed Description

This class uses the Andersen method to maintain constant temperature.

Constructor & Destructor Documentation

AndersenThermostat	(	double	defaultTemperature,
		double	defaultCollisionFrequency
	)

Create an AndersenThermostat.

Parameters

defaultTemperature	the default temperature of the heat bath (in Kelvin)
defaultCollisionFrequency	the default collision frequency (in 1/ps)

Member Function Documentation

static const std::string& CollisionFrequency ( )

inlinestatic

This is the name of the parameter which store the current collision frequency (in 1/ps).

ForceImpl* createImpl ( ) const

protectedvirtual

When a Context is created, it invokes this method on each Force in the System.

It should create a new ForceImpl object which can be used by the context for calculating forces. The ForceImpl will be deleted automatically when the Context is deleted.

Implements Force.

double getDefaultCollisionFrequency ( ) const

inline

Get the default collision frequency (in 1/ps).

Returns

the default collision frequency, measured in 1/ps.

double getDefaultTemperature ( ) const

inline

Get the default temperature of the heat bath (in Kelvin).

Returns

the default temperature of the heat bath, measured in Kelvin.

int getRandomNumberSeed ( ) const

inline

Get the random number seed.

See setRandomNumberSeed() for details.

void setDefaultCollisionFrequency ( double  frequency )

inline

Set the default collision frequency.

This will affect any new Contexts you create, but not ones that already exist.

Parameters

frequency

the default collision frequency (in 1/ps)

void setDefaultTemperature ( double  temperature )

inline

Set the default temperature of the heat bath.

This will affect any new Contexts you create, but not ones that already exist.

Parameters

temperature

the default temperature of the heat bath (in Kelvin)

void setRandomNumberSeed ( int  seed )

inline

Set the random number seed.

The precise meaning of this parameter is undefined, and is left up to each Platform to interpret in an appropriate way. It is guaranteed that if two simulations are run with different random number seeds, the sequence of collisions will be different. On the other hand, no guarantees are made about the behavior of simulations that use the same seed. In particular, Platforms are permitted to use non-deterministic algorithms which produce different results on successive runs, even if those runs were initialized identically.

static const std::string& Temperature ( )

inlinestatic

This is the name of the parameter which stores the current temperature of the heat bath (in Kelvin).

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

• AndersenThermostat.h