VelocityRescalingThermostat.h

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#ifndef SimTK_MOLMODEL_VELOCITY_RESCALING_THERMOSTAT_H_
#define SimTK_MOLMODEL_VELOCITY_RESCALING_THERMOSTAT_H_
/* -------------------------------------------------------------------------- *
 *                      SimTK Core: SimTK Simbody(tm)                         *
 * -------------------------------------------------------------------------- *
 * This is part of the SimTK Core biosimulation toolkit originating from      *
 * Simbios, the NIH National Center for Physics-Based Simulation of           *
 * Biological Structures at Stanford, funded under the NIH Roadmap for        *
 * Medical Research, grant U54 GM072970. See https://simtk.org.               *
 *                                                                            *
 * Portions copyright (c) 2007-9 Stanford University and the Authors.         *
 * Authors: Peter Eastman                                                     *
 * Contributors: Michael Sherman                                              *
 *                                                                            *
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 * Software is furnished to do so, subject to the following conditions:       *
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#include "SimTKsimbody.h"
#include "molmodel/internal/common.h"
#include "molmodel/internal/MolecularMechanicsSystem.h"

namespace SimTK {

class SimTK_MOLMODEL_EXPORT VelocityRescalingThermostat 
:   public PeriodicEventHandler {
public:
    explicit VelocityRescalingThermostat
       (const MolecularMechanicsSystem& system, 
        Real bathTemperature    = 293.15, 
        Real rescalingInterval  = 1,
        int  numExcludedDofs    = 6);

    Real getBathTemperature() const;

    VelocityRescalingThermostat& setBathTemperature(Real bathTemperature);


    int getNumExcludedDofs() const;

    VelocityRescalingThermostat& setNumExcludedDofs(int numExcludedDofs);


    Real calcCurrentTemperature(const State& state) const;

    int calcNumThermalDofs(const State& state) const;

    void rescale(State& state) const;

    // This is the concrete implementation of the handleEvent() virtual
    // method required by every EventHandler; don't call this directly,
    // use rescale() instead.
    void handleEvent(State& state, Real accuracy, 
                     const Vector& yWeights, const Vector& ooConstraintTols, 
                     Stage& lowestModified, bool& shouldTerminate) const;

    ~VelocityRescalingThermostat();

    // Don't show these in Doxygen.
    // OBSOLETE, use getBathTemperature() instead.
    Real getTemperature() const {return getBathTemperature();}
    // OBSOLETE, use setBathTemperature() instead.
    void setTemperature(Real t) {setBathTemperature(t);}
private:
    class VelocityRescalingThermostatImpl;
    VelocityRescalingThermostatImpl* impl;
};

} // namespace SimTK

#endif // SimTK_MOLMODEL_VELOCITY_RESCALING_THERMOSTAT_H_