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

#include <MonteCarloAnisotropicBarostat.h>

Inheritance diagram for MonteCarloAnisotropicBarostat:

Public Member Functions
	MonteCarloAnisotropicBarostat (const Vec3 &defaultPressure, double temperature, bool scaleX=true, bool scaleY=true, bool scaleZ=true, int frequency=25)
	Create a MonteCarloAnisotropicBarostat. More...

const Vec3 &	getDefaultPressure () const
	Get the default pressure (in bar). More...

void	setDefaultPressure (const Vec3 &pressure)
	Set the default pressure acting on the system. More...

bool	getScaleX () const
	Get whether to allow the X dimension of the periodic box to change size. More...

bool	getScaleY () const
	Get whether to allow the Y dimension of the periodic box to change size. More...

bool	getScaleZ () const
	Get whether to allow the Z dimension of the periodic box to change size. More...

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

void	setFrequency (int freq)
	Set the frequency (in time steps) at which Monte Carlo pressure changes should be attempted. More...

double	getTemperature () const
	Get the temperature at which the system is being maintained, measured in Kelvin. More...

void	setTemperature (double temp)
	Set the temperature at which the system is being maintained. 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 &	PressureX ()
	This is the name of the parameter which stores the current pressure acting on the X-axis (in bar). More...

static const std::string &	PressureY ()
	This is the name of the parameter which stores the current pressure acting on the Y-axis (in bar). More...

static const std::string &	PressureZ ()
	This is the name of the parameter which stores the current pressure acting on the Z-axis (in bar). 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 a Monte Carlo algorithm to adjust the size of the periodic box, simulating the effect of constant pressure.

This class is similar to MonteCarloBarostat, but each Monte Carlo move is applied to only one axis of the periodic box (unlike MonteCarloBarostat, which scales the entire box isotropically). This means that the box may change shape as well as size over the course of the simulation. It also allows you to specify a different pressure for each axis of the box, or to keep the box size fixed along certain axes while still allowing it to change along others.

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

MonteCarloAnisotropicBarostat	(	const Vec3 &	defaultPressure,
		double	temperature,
		bool	scaleX = `true`,
		bool	scaleY = `true`,
		bool	scaleZ = `true`,
		int	frequency = `25`
	)

Create a MonteCarloAnisotropicBarostat.

Parameters

defaultPressure	The default pressure acting on each axis (in bar)
temperature	the temperature at which the system is being maintained (in Kelvin)
scaleX	whether to allow the X dimension of the periodic box to change size
scaleY	whether to allow the Y dimension of the periodic box to change size
scaleZ	whether to allow the Z dimension of the periodic box to change size
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.

const Vec3& getDefaultPressure ( ) const

inline

Get the default pressure (in bar).

Returns: the default pressure acting along each axis, 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.

bool getScaleX ( ) const

inline

Get whether to allow the X dimension of the periodic box to change size.

bool getScaleY ( ) const

inline

Get whether to allow the Y dimension of the periodic box to change size.

bool getScaleZ ( ) const

inline

Get whether to allow the Z dimension of the periodic box to change size.

double getTemperature ( ) const

inline

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

static const std::string& PressureX ( )

inlinestatic

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

static const std::string& PressureY ( )

inlinestatic

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

static const std::string& PressureZ ( )

inlinestatic

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

void setDefaultPressure ( const Vec3 & pressure )

inline

Set the default pressure acting on the system.

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

Parameters

pressure the default pressure acting on the system, measured 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.

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

MonteCarloAnisotropicBarostat.h

Public Member Functions

Static Public Member Functions

Protected Member Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation