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gmx::EnergyDriftTracker Class Reference

#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]numAtomsThe total number of atoms in the system

Member Function Documentation

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]partNameA descriptive name for the period over which the tracking occured

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