BrownianIntegrator Class Reference

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

#include <BrownianIntegrator.h>

Inheritance diagram for BrownianIntegrator:
Integrator

List of all members.

Public Member Functions

 BrownianIntegrator (double temperature, double frictionCoeff, double stepSize)
 Create a BrownianIntegrator.
double getTemperature () const
 Get the temperature of the heat bath (in Kelvin).
void setTemperature (double temp)
 Set the temperature of the heat bath (in Kelvin).
double getFriction () const
 Get the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
void setFriction (double coeff)
 Set the friction coefficient which determines how strongly the system is coupled to the heat bath (in inverse ps).
int getRandomNumberSeed () const
 Get the random number seed.
void setRandomNumberSeed (int seed)
 Set the random number seed.
void step (int steps)
 Advance a simulation through time by taking a series of time steps.

Protected Member Functions

void initialize (ContextImpl &context)
 This will be called by the Context when it is created.
std::vector< std::string > getKernelNames ()
 Get the names of all Kernels used by this Integrator.

Detailed Description

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


Constructor & Destructor Documentation

BrownianIntegrator ( double  temperature,
double  frictionCoeff,
double  stepSize 
)

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
stepSize the step size with which to integrator the system (in picoseconds)

Member Function Documentation

double getFriction (  )  const [inline]

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

Returns:
the friction coefficient, measured in 1/ps
std::vector<std::string> getKernelNames (  )  [protected, virtual]

Get the names of all Kernels used by this Integrator.

Implements Integrator.

int getRandomNumberSeed (  )  const [inline]

Get the random number seed.

See setRandomNumberSeed() for details.

double getTemperature (  )  const [inline]

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

Returns:
the temperature of the heat bath (in Kelvin).
void initialize ( ContextImpl context  )  [protected, virtual]

This will be called by the Context when it is created.

It informs the Integrator of what context it will be integrating, and gives it a chance to do any necessary initialization. It will also get called again if the application calls reinitialize() on the Context.

Implements Integrator.

void setFriction ( double  coeff  )  [inline]

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
void setRandomNumberSeed ( int  seed  )  [inline]

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.

void setTemperature ( double  temp  )  [inline]

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

Parameters:
temp the temperature of the heat bath, measured in Kelvin.
void step ( int  steps  )  [virtual]

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

Parameters:
steps the number of time steps to take

Implements Integrator.


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

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