BaseSimulation Class Reference

Inheritance diagram for BaseSimulation:

[legend]Collaboration diagram for BaseSimulation:

[legend]List of all members.

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Detailed Description

This is the base used to create new types of simualtions.

Author:

John Schneiderman

Definition at line 37 of file basesimulation.h.

Public Member Functions
	BaseSimulation (const ConfigurationDatabase &conf)
double	changeInStep () const
void	clear ()
int	printInterval () const
virtual void	run (Cluster &cluster, string currentRun, string previousRun)=0
int	runSteps () const
void	setChangeInStep (double change)
void	setPrintInterval (int interval)
void	setRunSteps (int steps)
Protected Member Functions
virtual double	findLastStep (string previousRun) const =0
Protected Attributes
double	m_changeInStep
KineticEnergyHistogram	m_kineticEnergyHistogram
PotentialEnergyHistogram	m_potentialEnergyHistogram
int	m_printInterval
RadialDensityHistogram	m_radialDensityHistogram
RadialDistributionFunction	m_radialDistributionFunction
int	m_runSteps
double	m_stepStart

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Constructor & Destructor Documentation

BaseSimulation::BaseSimulation (  const ConfigurationDatabase &  conf  )

A default constructor. Parameters: conf  is the configuration file for the programme. Definition at line 21 of file basesimulation.cpp. References m_changeInStep, m_printInterval, m_runSteps, and m_stepStart.

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Member Function Documentation

double BaseSimulation::changeInStep (   )  const

An accessor for how far each step is incremented. Returns: the current value for how far each step is incremented. Definition at line 36 of file basesimulation.cpp. References m_changeInStep.

void BaseSimulation::clear (   )

Clears the contents of the baseSimulation. Reimplemented in MDLJ_Simulation, and MD_Simulation. Definition at line 56 of file basesimulation.cpp. References BaseHistogram::clear(), m_changeInStep, m_kineticEnergyHistogram, m_potentialEnergyHistogram, m_printInterval, m_radialDensityHistogram, m_radialDistributionFunction, m_runSteps, and m_stepStart. Referenced by MD_Simulation::clear(). Here is the call graph for this function:

virtual double BaseSimulation::findLastStep (  string  previousRun  )  const [protected, pure virtual]

Finds the last step in the a series of simulations. Parameters: previousRun  is the name of the file that is the direct previous run. Returns: the last step value in the series of runs. If there is not a previous run, returns zero. Implemented in MCLJ_Simulation, and MDLJ_Simulation.

int BaseSimulation::printInterval (   )  const

An accessor for how often to print information regarding the simulation. Returns: the current print interval. Definition at line 31 of file basesimulation.cpp. References m_printInterval.

virtual void BaseSimulation::run (  Cluster &  cluster, string  currentRun, string  previousRun )  [pure virtual]

An abstract method to run a simulation. During the run, a run file and a miscellaneous file have been created. The run file (currentRun.run) has the information pulled from each step of the run. The miscellaneous file (currentRun.msc) has various information regarding the run. Parameters: cluster  is the Cluster the simulation works with. currentRun  is the current run's base name. previousRun  is the previous run's base name. Implemented in MCLJ_Simulation, and MDLJ_Simulation. Referenced by nonInteractiveRun(), and selectSimulation().

int BaseSimulation::runSteps (   )  const

An accessor for the number of steps to run a simulation. Returns: the number of steps to perform in the run. Definition at line 26 of file basesimulation.cpp. References m_runSteps.

void BaseSimulation::setChangeInStep (  double  change  )

A modifier for how far each step is incremented. Parameters: change  is the value for how far each step is incremented. Definition at line 51 of file basesimulation.cpp. References m_changeInStep. Referenced by nonInteractiveRun(), and selectSimulation().

void BaseSimulation::setPrintInterval (  int  interval  )

A modifier for how often to print information regarding the simulation. Parameters: interval  is how often to print information regarding the simulation. Definition at line 46 of file basesimulation.cpp. References m_printInterval. Referenced by nonInteractiveRun(), and selectSimulation().

void BaseSimulation::setRunSteps (  int  steps  )

A modifier for the number of steps run a simulation. Parameters: steps  is the number of steps to run the simulation. Definition at line 41 of file basesimulation.cpp. References m_runSteps. Referenced by nonInteractiveRun(), and selectSimulation().

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Member Data Documentation

double BaseSimulation::m_changeInStep [protected]

Parameters: m_changeInStep  is the change between each step for the simulation. Definition at line 107 of file basesimulation.h. Referenced by BaseSimulation(), MDLJ_Simulation::calculatePositions(), MDLJ_Simulation::calculateVelocities(), changeInStep(), clear(), MCLJ_Simulation::generateDistanceToMove(), MDLJ_Simulation::run(), setChangeInStep(), MD_Simulation::writeAverages(), and MC_Simulation::writeAverages().

KineticEnergyHistogram BaseSimulation::m_kineticEnergyHistogram [protected]

Parameters: m_kineticEnergyHistogram  is the kinetic energy histogram Definition at line 111 of file basesimulation.h. Referenced by clear(), MDLJ_Simulation::run(), and MCLJ_Simulation::run().

PotentialEnergyHistogram BaseSimulation::m_potentialEnergyHistogram [protected]

Parameters: m_potentialEnergyHistogram  is the potential nenergy histogram Definition at line 115 of file basesimulation.h. Referenced by clear(), MDLJ_Simulation::run(), and MCLJ_Simulation::run().

int BaseSimulation::m_printInterval [protected]

Parameters: m_printInterval  is how often to print information about the simulation. Definition at line 98 of file basesimulation.h. Referenced by BaseSimulation(), clear(), printInterval(), MDLJ_Simulation::run(), MCLJ_Simulation::run(), and setPrintInterval().

RadialDensityHistogram BaseSimulation::m_radialDensityHistogram [protected]

Parameters: m_radialDensityHistogram  is the radial density histogram Definition at line 123 of file basesimulation.h. Referenced by clear(), MDLJ_Simulation::run(), and MCLJ_Simulation::run().

RadialDistributionFunction BaseSimulation::m_radialDistributionFunction [protected]

Parameters: m_radialDistributionFunction  is the radial distribution function Definition at line 119 of file basesimulation.h. Referenced by clear(), MDLJ_Simulation::run(), and MCLJ_Simulation::run().

int BaseSimulation::m_runSteps [protected]

Parameters: m_runSteps  is the number of steps to run the simulation. Definition at line 94 of file basesimulation.h. Referenced by BaseSimulation(), clear(), MDLJ_Simulation::run(), MCLJ_Simulation::run(), runSteps(), setRunSteps(), MD_Simulation::writeAverages(), and MC_Simulation::writeAverages().

double BaseSimulation::m_stepStart [protected]

Parameters: m_stepStart  is the current step interval in a series of runs. Note: This is initialised by the method findLastStep. Definition at line 103 of file basesimulation.h. Referenced by BaseSimulation(), clear(), MDLJ_Simulation::run(), and MCLJ_Simulation::run().

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

• simulations/basesimulation.h
• simulations/basesimulation.cpp

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