BrownianIntegrator Class Reference

This is an Integrator which simulates a System using Brownian dynamics. More...

Inheritance diagram for BrownianIntegrator:
Integrator

List of all members.

Public Member Functions

def getTemperature
 getTemperature(self) -> double
def setTemperature
 setTemperature(self, double temp)
def getFriction
 getFriction(self) -> double
def setFriction
 setFriction(self, double coeff)
def getRandomNumberSeed
 getRandomNumberSeed(self) -> int
def setRandomNumberSeed
 setRandomNumberSeed(self, int seed)
def step
 step(self, int steps)
def __init__
 __init__(self, double temperature, double frictionCoeff, double stepSize) -> BrownianIntegrator __init__(self, BrownianIntegrator other) -> BrownianIntegrator
def __del__
 __del__(self)

Public Attributes

 this

Detailed Description

This is an Integrator which simulates a System using Brownian dynamics.


Member Function Documentation

def __del__ (   self  ) 

__del__(self)

Reimplemented from Integrator.

def __init__ (   self,
  args 
)

__init__(self, double temperature, double frictionCoeff, double stepSize) -> BrownianIntegrator __init__(self, BrownianIntegrator other) -> BrownianIntegrator

Create a BrownianIntegrator.

Parameters:
temperature the temperature of the heat bath (in Kelvin)
frictionCoeff the friction coefficient which couples the system to the heat bath, measured in 1/ps
stepSize the step size with which to integrator the system (in picoseconds)
def getFriction (   self  ) 

getFriction(self) -> double

Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).

def getRandomNumberSeed (   self  ) 

getRandomNumberSeed(self) -> int

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

def getTemperature (   self  ) 

getTemperature(self) -> double

Get the temperature of the heat bath (in Kelvin).

def setFriction (   self,
  args 
)

setFriction(self, double coeff)

Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).

Parameters:
coeff the friction coefficient, measured in 1/ps
def setRandomNumberSeed (   self,
  args 
)

setRandomNumberSeed(self, int seed)

Set the random number seed. The precise meaning of this parameter is undefined, and is left up to each Platform to interpret in an appropriate way. It is guaranteed that if two simulations are run with different random number seeds, the sequence of random forces 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(self, double temp)

Set the temperature of the heat bath (in Kelvin).

Parameters:
temp the temperature of the heat bath, measured in Kelvin.
def step (   self,
  args 
)

step(self, int steps)

Advance a simulation through time by taking a series of time steps.

Parameters:
steps the number of time steps to take

Reimplemented from Integrator.


Member Data Documentation


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

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