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gmx::EnergyAnalysisFrame Class Reference

#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.

Todo:
Make this supersede t_enxframe.

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]timeThe time
[in]stepThe MD step
[in]energyAtTimeThe instantaneous energy
[in]numStepsThe number of statistics points
[in]energySumOverNumStepsThe sum of energies over previous steps
[in]energyVarianceOverNumStepsThe variance over previous steps

Member Function Documentation

double gmx::EnergyAnalysisFrame::energyAtTime ( ) const
inline

Return the instantaneous energy.

Returns
the instantaneous energy
double gmx::EnergyAnalysisFrame::energySumOverNumSteps ( ) const
inline

Return the sum of energies.

Returns
the sum of energies
double gmx::EnergyAnalysisFrame::energyVarianceOverNumSteps ( ) const
inline

Return the variance of energies.

Returns
the variance of energies
int gmx::EnergyAnalysisFrame::numSteps ( ) const
inline

Return the number of statistics points.

Returns
the number of statistics points
int64_t gmx::EnergyAnalysisFrame::step ( ) const
inline

Return the step.

Returns
the step
double gmx::EnergyAnalysisFrame::time ( ) const
inline

Return the time.

Returns
The time

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