RPMDMonteCarloBarostat Class Reference

This class is very similar to MonteCarloBarostat, but it is specifically designed for use with RPMDIntegrator. More...

#include <RPMDMonteCarloBarostat.h>

Inheritance diagram for RPMDMonteCarloBarostat:

Public Member Functions
	RPMDMonteCarloBarostat (double defaultPressure, int frequency=25)
	Create a MonteCarloBarostat. More...
double	getDefaultPressure () const
	Get the default pressure acting on the system (in bar). More...
void	setDefaultPressure (double pressure)
	Set the default pressure acting on the system. 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...
int	getRandomNumberSeed () const
	Get the random number seed. More...
void	setRandomNumberSeed (int seed)
	Set the random number seed. More...
bool	usesPeriodicBoundaryConditions () const
	Returns whether or not this force makes use of periodic boundary conditions. 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 &	Pressure ()
	This is the name of the parameter which stores the current pressure acting on the system (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 is very similar to MonteCarloBarostat, but it is specifically designed for use with RPMDIntegrator.

For each trial move, it scales all copies of the system by the same amount, then accepts or rejects the move based on the change to the total energy of the ring polymer (as returned by the integrator's getTotalEnergy() method).

Constructor & Destructor Documentation

RPMDMonteCarloBarostat	(	double	defaultPressure,
		int	frequency = 25
	)

Create a MonteCarloBarostat.

Parameters

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

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 setDefaultPressure ( double  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.

If seed is set to 0 (which is the default value assigned), a unique seed is chosen when a Context is created from this Force. This is done to ensure that each Context receives unique random seeds without you needing to set them explicitly.

bool usesPeriodicBoundaryConditions ( ) const

inlinevirtual

Returns whether or not this force makes use of periodic boundary conditions.

Returns

true if force uses PBC and false otherwise

Reimplemented from Force.

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

• RPMDMonteCarloBarostat.h