LangevinThermostatOptimizerState.h

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/**
 *  \file IMP/atom/LangevinThermostatOptimizerState.h
 *  \brief Maintains temperature during molecular dynamics using
 *         a Langevin thermostat.
 *
 *  Copyright 2007-2026 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H
#define IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H

#include <IMP/atom/atom_config.h>
#include <IMP/Particle.h>
#include <IMP/base_types.h>
#include <IMP/OptimizerState.h>

IMPATOM_BEGIN_NAMESPACE

//! Maintains temperature during molecular dynamics.
/** The thermostat scales velocities using the algorithm described in
    G. Bussi and M. Parrinello "Accurate sampling using Langevin dynamics",
    Phys. Rev. E 75, 056707 (2007)
 */
class IMPATOMEXPORT LangevinThermostatOptimizerState : public OptimizerState {
 public:
  LangevinThermostatOptimizerState(Model *m, ParticleIndexesAdaptor pis,
                                   double temperature, double gamma);

  //! Set the particles to use.
  void set_particles(const Particles &pis) { pis_ = pis; }

  Particles get_particles() const { return pis_; }

  double get_temperature() const { return temperature_; }

  double get_gamma() const { return gamma_; }

  void set_temperature(double temperature) { temperature_ = temperature; }

  void set_gamma(double gamma) { gamma_ = gamma; }

  //! Rescale the velocities now
  void rescale_velocities() const;

  IMP_OBJECT_METHODS(LangevinThermostatOptimizerState);

 protected:
  virtual void do_update(unsigned int) override;

 private:
  Particles pis_;
  double temperature_;
  double gamma_;
};

IMP_OBJECTS(LangevinThermostatOptimizerState,
            LangevinThermostatOptimizerStates);

IMPATOM_END_NAMESPACE

#endif /* IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H */