#include <gromacs/energyanalysis/energyanalysisframe.h>

Description

Class describing an energy frame, that is the all the data stored for one energy term at one time step in an energy file.

Public Member Functions
	EnergyAnalysisFrame (double time, int64_t step, double energyAtTime, int numSteps, double energySumOverNumSteps, double energyVarianceOverNumSteps)
	Constructor. More...

double	time () const
	Return the time. More...

int64_t	step () const
	Return the step. More...

double	energyAtTime () const
	Return the instantaneous energy. More...

int	numSteps () const
	Return the number of statistics points. More...

double	energySumOverNumSteps () const
	Return the sum of energies. More...

double	energyVarianceOverNumSteps () const
	Return the variance of energies. More...

Constructor & Destructor Documentation

gmx::EnergyAnalysisFrame::EnergyAnalysisFrame	(	double	time,
		int64_t	step,
		double	energyAtTime,
		int	numSteps,
		double	energySumOverNumSteps,
		double	energyVarianceOverNumSteps
	)

inline

Constructor.

Parameters

[in]	time	The time
[in]	step	The MD step
[in]	energyAtTime	The instantaneous energy
[in]	numSteps	The number of statistics points
[in]	energySumOverNumSteps	The sum of energies over previous steps
[in]	energyVarianceOverNumSteps	The variance over previous steps

double gmx::EnergyAnalysisFrame::energyAtTime ( ) const

inline

Return the instantaneous energy.

double gmx::EnergyAnalysisFrame::energySumOverNumSteps ( ) const

inline

Return the sum of energies.

double gmx::EnergyAnalysisFrame::energyVarianceOverNumSteps ( ) const

inline

Return the variance of energies.

int gmx::EnergyAnalysisFrame::numSteps ( ) const

inline

Return the number of statistics points.

int64_t gmx::EnergyAnalysisFrame::step ( ) const

inline

Return the step.

double gmx::EnergyAnalysisFrame::time ( ) const

inline

Return the time.

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