LeapfrogRMM Class Reference

Inheritance diagram for LeapfrogRMM:

Public Member Functions
	LeapfrogRMM (double timestepLength)
void	readXML (XMLfileUnits &xmlconfig)
void	init ()
void	eventForcesCalculated (ParticleContainer *moleculeContainer, Domain *domain)
	informs the integrator about available forces, who then continues integration More...
void	eventNewTimestep (ParticleContainer *moleculeContainer, Domain *domain)
	inform the integrator that the integration should continue More...
Public Member Functions inherited from Integrator
	Integrator ()
	The constructor.
	Integrator (double timestepLength)
virtual	~Integrator ()
	The destructor.
void	setTimestepLength (double dt)
	set the time between two time steps
double	getTimestepLength ()
	get the time between two time steps

Additional Inherited Members
Protected Attributes inherited from Integrator
double	_timestepLength
	time between time step n and time step (n+1)

Member Function Documentation

eventForcesCalculated()

void LeapfrogRMM::eventForcesCalculated ( ParticleContainer *  moleculeContainer, Domain *  domain  )

inlinevirtual

informs the integrator about available forces, who then continues integration

An Integrator can't calculate the force on molecules. But the forces are needed to solve the equations of motion. This method informs the integrator that the forces on all molecules have been calculated (by some other module), so the integrator should continue it's work up to a point where all values are available at the time step end.

Parameters

moleculeContainer	containes the molecules for which the equations of motion shall be solved
domain	needed because some macroscopic values (Thermostat) might influence the integrator

Implements Integrator.

eventNewTimestep()

void LeapfrogRMM::eventNewTimestep ( ParticleContainer *  moleculeContainer, Domain *  domain  )

inlinevirtual

inform the integrator that the integration should continue

Basically, the only point where an integrator has to interrupt it's work is when it needs forces to continue, which is not necessarily between two time steps. But the simulation program usually wants to do something (output) between two time steps (this has to be done as only then all values (x, v,...) are avaiable for the same point in time). So the integrator interrupts it's work at the end of one time step and resumes work with the call of this method.

Parameters

moleculeContainer	containes the molecules for which the equations of motion shall be solved
domain	needed because some macroscopic values (Thermostat) might influence the integrator

Implements Integrator.

init()

void LeapfrogRMM::init ( )

inlinevirtual

Initialize Integrator

Implements Integrator.

readXML()

void LeapfrogRMM::readXML ( XMLfileUnits &  xmlconfig )

virtual

Implements Integrator.

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

• src/integrators/LeapfrogRMM.h
• src/integrators/LeapfrogRMM.cpp