# MonteCarloAnisotropicBarostat Class Reference

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

Inheritance diagram for MonteCarloAnisotropicBarostat:

List of all members.

## Public Member Functions

def | PressureX
| PressureX() -> std.string const &.
def | PressureY
| PressureY() -> std.string const &.
def | PressureZ
| PressureZ() -> std.string const &.
def | getDefaultPressure
| getDefaultPressure(MonteCarloAnisotropicBarostat self) -> Vec3 const &
def | setDefaultPressure
| setDefaultPressure(MonteCarloAnisotropicBarostat self, Vec3 const & pressure)
def | getScaleX
| getScaleX(MonteCarloAnisotropicBarostat self) -> bool
def | getScaleY
| getScaleY(MonteCarloAnisotropicBarostat self) -> bool
def | getScaleZ
| getScaleZ(MonteCarloAnisotropicBarostat self) -> bool
def | getFrequency
| getFrequency(MonteCarloAnisotropicBarostat self) -> int
def | setFrequency
| setFrequency(MonteCarloAnisotropicBarostat self, int freq)
def | getTemperature
| getTemperature(MonteCarloAnisotropicBarostat self) -> double
def | setTemperature
| setTemperature(MonteCarloAnisotropicBarostat self, double temp)
def | getRandomNumberSeed
| getRandomNumberSeed(MonteCarloAnisotropicBarostat self) -> int
def | setRandomNumberSeed
| setRandomNumberSeed(MonteCarloAnisotropicBarostat self, int seed)
def | __init__

__init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True, bool scaleY=True, bool scaleZ=True, int frequency=25) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True, bool scaleY=True, bool scaleZ=True) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True, bool scaleY=True) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, MonteCarloAnisotropicBarostat other) -> MonteCarloAnisotropicBarostat

def | __del__
| __del__(OpenMM.MonteCarloAnisotropicBarostat self)

## Public Attributes

| this

## 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.

## Member Function Documentation

def __del__ | ( |  | self | ) |

__del__(OpenMM.MonteCarloAnisotropicBarostat self)

Reimplemented from Force.

def __init__ | ( |  | self,
|  |  | args |
| ) |  |  |

__init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True, bool scaleY=True, bool scaleZ=True, int frequency=25) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True, bool scaleY=True, bool scaleZ=True) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True, bool scaleY=True) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature, bool scaleX=True) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, Vec3 const & defaultPressure, double temperature) -> MonteCarloAnisotropicBarostat __init__(OpenMM.MonteCarloAnisotropicBarostat self, MonteCarloAnisotropicBarostat other) -> MonteCarloAnisotropicBarostat

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)

def getDefaultPressure | ( |  | self | ) |

getDefaultPressure(MonteCarloAnisotropicBarostat self) -> Vec3 const &

Get the default pressure (in bar).

def getFrequency | ( |  | self | ) |

getFrequency(MonteCarloAnisotropicBarostat self) -> int

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.

def getRandomNumberSeed | ( |  | self | ) |

getRandomNumberSeed(MonteCarloAnisotropicBarostat self) -> int

Get the random number seed. See setRandomNumberSeed() for details.

def getScaleX | ( |  | self | ) |

getScaleX(MonteCarloAnisotropicBarostat self) -> bool

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

def getScaleY | ( |  | self | ) |

getScaleY(MonteCarloAnisotropicBarostat self) -> bool

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

def getScaleZ | ( |  | self | ) |

getScaleZ(MonteCarloAnisotropicBarostat self) -> bool

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

def getTemperature | ( |  | self | ) |

getTemperature(MonteCarloAnisotropicBarostat self) -> double

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

def PressureX | ( |  | ) |

PressureX() -> std.string const &.

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

def PressureY | ( |  | ) |

PressureY() -> std.string const &.

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

def PressureZ | ( |  | ) |

PressureZ() -> std.string const &.

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

def setDefaultPressure | ( |  | self,
|  |  | args |
| ) |  |  |

setDefaultPressure(MonteCarloAnisotropicBarostat self, Vec3 const & pressure)

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.

def setFrequency | ( |  | self,
|  |  | args |
| ) |  |  |

setFrequency(MonteCarloAnisotropicBarostat self, int freq)

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.

def setRandomNumberSeed | ( |  | self,
|  |  | args |
| ) |  |  |

setRandomNumberSeed(MonteCarloAnisotropicBarostat self, int seed)

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.

def setTemperature | ( |  | self,
|  |  | args |
| ) |  |  |

setTemperature(MonteCarloAnisotropicBarostat self, double temp)

Set the temperature at which the system is being maintained.

Parameters:

  | temp | the system temperature, measured in Kelvin.

## Member Data Documentation

this

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

- openmm.py