#include <gromacs/mdlib/energydrifttracker.h>

Description

Class for tracking and printing the drift in the conserved energy quantity.

Public Member Functions
	EnergyDriftTracker (int numAtoms)
	Constructor. More...

void	addPoint (double time, double energy)
	Add a point to the conserved energy tracking.

double	timeInterval () const
	Returns the time of the last point minus the time of the first point.

double	energyDrift () const
	Returns the energy drift over the measured interval.

std::string	energyDriftString (const std::string &partName) const
	Returns two-line string with the time interval and drift over the interval. More...

Constructor & Destructor Documentation

gmx::EnergyDriftTracker::EnergyDriftTracker ( int numAtoms )

inline

Constructor.

Parameters

[in] numAtoms The total number of atoms in the system

std::string gmx::EnergyDriftTracker::energyDriftString ( const std::string & partName ) const

Returns two-line string with the time interval and drift over the interval.

Parameters

[in] partName A descriptive name for the period over which the tracking occurred

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