HybridMonteCarlo.h

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/**
 *  \file IMP/isd/HybridMonteCarlo.h
 *  \brief A hybrid monte carlo implementation
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPISD_HYBRID_MONTE_CARLO_H
#define IMPISD_HYBRID_MONTE_CARLO_H

#include <IMP/isd/isd_config.h>
#include <IMP/core/MonteCarlo.h>
#include <IMP/isd/MolecularDynamics.h>
#include <IMP/isd/MolecularDynamicsMover.h>
#include <IMP/macros.h>

IMPISD_BEGIN_NAMESPACE

//! Hybrid Monte Carlo optimizer
// moves all xyz particles having a fixed mass with an MD proposal

class IMPISDEXPORT HybridMonteCarlo : public core::MonteCarlo {

 public:
  HybridMonteCarlo(Model *m, Float kT = 1.0, unsigned steps = 100,
                   Float timestep = 1.0, unsigned persistence = 1);

  Float get_kinetic_energy() const;

  Float get_potential_energy() const;

  Float get_total_energy() const;

  // set md timestep
  void set_timestep(Float ts);
  double get_timestep() const;

  // set number of md steps per mc step
  void set_number_of_md_steps(unsigned nsteps);
  unsigned get_number_of_md_steps() const;

  // set how many mc steps happen until you redraw the momenta
  void set_persistence(unsigned persistence = 1);
  unsigned get_persistence() const;

  // return pointer to isd::MolecularDynamics instance
  // useful if you want to set other stuff that is not exposed here
  MolecularDynamics *get_md() const;

  // evaluate should return the total energy
  double do_evaluate(const ParticleIndexes &, bool) const override;

  virtual void do_step() override;
  IMP_OBJECT_METHODS(HybridMonteCarlo);

 private:
  unsigned num_md_steps_, persistence_;
  unsigned persistence_counter_;
  IMP::PointerMember<MolecularDynamicsMover> mv_;
  Pointer<MolecularDynamics> md_;
};

IMPISD_END_NAMESPACE

#endif /* IMPISD_HYBRID_MONTE_CARLO_H */