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36 * \brief Declares and defines the EnergyDriftTracker class.
38 * \author Berk Hess <hess@kth.se>
40 * \ingroup module_mdlib
42 #ifndef GMX_MDLIB_ENERGYDRIFTTRACKER_H
43 #define GMX_MDLIB_ENERGYDRIFTTRACKER_H
47 #include "gromacs/utility/real.h"
53 * \brief Class for tracking and printing the drift in the conserved energy quantity
55 class EnergyDriftTracker
58 /*! \brief Constructor
60 * \param[in] numAtoms The total number of atoms in the system
62 EnergyDriftTracker(int numAtoms) : numAtoms_(numAtoms) {}
64 //! Add a point to the conserved energy tracking
65 void addPoint(double time, double energy);
67 //! Returns the time of the last point minus the time of the first point
68 double timeInterval() const { return lastTime_ - firstTime_; }
70 //! Returns the energy drift over the measured interval
71 double energyDrift() const;
73 /*! \brief Returns two-line string with the time interval and drift over the interval
75 * \param[in] partName A descriptive name for the period over which the tracking occured
77 std::string energyDriftString(const std::string& partName) const;
80 //! Whether we stored the first point
81 bool storedFirst_ = false;
82 //! The first time stored
83 double firstTime_ = 0;
84 //! The energy for the first time point
85 double firstEnergy_ = 0;
86 //! The last time stored
88 //! The energy for the last time point
89 double lastEnergy_ = 0;
90 //! The number of atoms in the system