MonteCarloBarostat Class Reference

This class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure. More...

#include <MonteCarloBarostat.h>

Inheritance diagram for MonteCarloBarostat:

Public Member Functions
	MonteCarloBarostat (double defaultPressure, double temperature, int frequency=25)
	Create a MonteCarloBarostat.
double	getDefaultPressure () const
	Get the default pressure acting on the system (in bar).
int	getFrequency () const
	Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.
void	setFrequency (int freq)
	Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.
double	getTemperature () const
	Get the temperature at which the system is being maintained, measured in Kelvin.
void	setTemperature (double temp)
	Set the temperature at which the system is being maintained.
int	getRandomNumberSeed () const
	Get the random number seed.
void	setRandomNumberSeed (int seed)
	Set the random number seed.
Public Member Functions inherited from Force
	Force ()
virtual	~Force ()
int	getForceGroup () const
	Get the force group this Force belongs to.
void	setForceGroup (int group)
	Set the force group this Force belongs to.

Static Public Member Functions
static const std::string &	Pressure ()
	This is the name of the parameter which stores the current pressure acting on the system (in bar).

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

Detailed Description

This class uses a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure.

This class assumes the simulation is also being run at constant temperature, and requires you to specify the system temperature (since it affects the acceptance probability for Monte Carlo moves). It does not actually perform temperature regulation, however. You must use another mechanism along with it to maintain the temperature, such as LangevinIntegrator or AndersenThermostat.

Constructor & Destructor Documentation

MonteCarloBarostat	(	double	defaultPressure,
		double	temperature,
		int	frequency = 25
	)

Create a MonteCarloBarostat.

Parameters

defaultPressure	the default pressure acting on the system (in bar)
temperature	the temperature at which the system is being maintained (in Kelvin)
frequency	the frequency at which Monte Carlo pressure changes should be attempted (in time steps)

Member Function Documentation

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 getDefaultPressure ( ) const

inline

Get the default pressure acting on the system (in bar).

Returns

the default pressure acting on the system, measured in bar.

int getFrequency ( ) const

inline

Get the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.

If this is set to 0, the barostat is disabled.

int getRandomNumberSeed ( ) const

inline

Get the random number seed.

See setRandomNumberSeed() for details.

double getTemperature ( ) const

inline

Get the temperature at which the system is being maintained, measured in Kelvin.

static const std::string& Pressure ( )

inlinestatic

This is the name of the parameter which stores the current pressure acting on the system (in bar).

void setFrequency ( int  freq )

inline

Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted.

If this is set to 0, the barostat is disabled.

void setRandomNumberSeed ( int  seed )

inline

Set the random number seed.

It is guaranteed that if two simulations are run with different random number seeds, the sequence of Monte Carlo steps 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.

void setTemperature ( double  temp )

inline

Set the temperature at which the system is being maintained.

Parameters

temp	the system temperature, measured in Kelvin.

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

• MonteCarloBarostat.h