Package ffx.openmm

Class MonteCarloBarostat

java.lang.Object

ffx.openmm.Force

ffx.openmm.MonteCarloBarostat

public class MonteCarloBarostat
extends Force

Monte Carlo Barostat.

Field Summary

Fields inherited from class ffx.openmm.Force

pointer

Constructor Summary

Constructors

Constructor	Description
MonteCarloBarostat(double pressure, double temperature, int frequency)	OpenMM MonteCarloBarostat constructor.

Method Summary

Modifier and Type	Method	Description
void	destroy()	Destroy the force.
double	getDefaultPressure()	Get the default pressure.
double	getDefaultTemperature()	Get the default temperature.
int	getFrequency()	Get the frequency.
int	getRandomNumberSeed()	Get the random number seed.
void	setDefaultPressure(double pressure)	Set the default pressure.
void	setDefaultTemperature(double temperature)	Set the default temperature.
void	setFrequency(int frequency)	Set the frequency.
void	setRandomNumberSeed(int seed)	Set the random number seed.
boolean	usesPeriodicBoundaryConditions()	Does the force use periodic boundary conditions?

Methods inherited from class ffx.openmm.Force

getForceGroup, getForceIndex, getName, getPointer, setForceGroup, setForceIndex, setName

Methods inherited from class java.lang.Object

clone, equals, finalize, getClass, hashCode, notify, notifyAll, toString, wait, wait, wait

Constructor Details

MonteCarloBarostat

public MonteCarloBarostat(double pressure,
 double temperature,
 int frequency)

OpenMM MonteCarloBarostat constructor.

Parameters:

pressure - The pressure.

temperature - The temperature.

frequency - The frequency to apply the barostat.

Method Details

setRandomNumberSeed

public void setRandomNumberSeed(int seed)

Set the random number seed.

Parameters:

seed - The random number seed.

setFrequency

public void setFrequency(int frequency)

Set the frequency.

Parameters:

frequency - The frequency.

setDefaultTemperature

public void setDefaultTemperature(double temperature)

Set the default temperature.

Parameters:

temperature - The temperature.

setDefaultPressure

public void setDefaultPressure(double pressure)

Set the default pressure.

Parameters:

pressure - The pressure.

getDefaultPressure

public double getDefaultPressure()

Get the default pressure.

Returns:

The pressure.

getFrequency

public int getFrequency()

Get the frequency.

Returns:

The frequency.

getDefaultTemperature

public double getDefaultTemperature()

Get the default temperature.

Returns:

The temperature.

getRandomNumberSeed

public int getRandomNumberSeed()

Get the random number seed.

Returns:

The random number seed.

usesPeriodicBoundaryConditions

public boolean usesPeriodicBoundaryConditions()

Does the force use periodic boundary conditions?

Overrides:

usesPeriodicBoundaryConditions in class Force

Returns:

True if the force uses periodic boundary conditions.

destroy

public void destroy()

Destroy the force.