MolecularDynamicsMover.h

Go to the documentation of this file.

/**
 *  \file IMP/isd/MolecularDynamicsMover.h
 *  \brief A modifier which perturbs XYZs or Nuisances with a constant energy
 *  MD simulation.
 *
 *  Copyright 2007-2013 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPISD_MOLECULAR_DYNAMICS_MOVER_H
#define IMPISD_MOLECULAR_DYNAMICS_MOVER_H

#include <IMP/isd/isd_config.h>
#include <IMP/core/MonteCarloMover.h>
#include <IMP/isd/MolecularDynamics.h>

IMPISD_BEGIN_NAMESPACE

//! Modify a set of continuous variables using a MD simulation.
/** \see MonteCarlo
 */
class IMPISDEXPORT MolecularDynamicsMover : public core::MonteCarloMover
{
public:

  MolecularDynamicsMover(kernel::Model *m, unsigned nsteps=100,
          Float timestep=1.);

  MolecularDynamics * get_md() const { return md_; }

  unsigned get_number_of_md_steps() const {return nsteps_;}
  void set_number_of_md_steps(unsigned nsteps) {
      IMP_USAGE_CHECK(nsteps>=1, "nsteps must be positive!");
      nsteps_=nsteps;
  }

protected:
  //mover-specific function calls
  virtual kernel::ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
  virtual core::MonteCarloMoverResult do_propose() IMP_OVERRIDE;
  virtual void do_reject() IMP_OVERRIDE;
  IMP_OBJECT_METHODS(MolecularDynamicsMover);

private:
  void save_coordinates();

  unsigned nsteps_;
  IMP::base::PointerMember<MolecularDynamics> md_;
  std::vector<std::vector<double> > coordinates_;
  std::vector<std::vector<double> > velocities_;
};

IMPISD_END_NAMESPACE

#endif  /* IMPISD_MOLECULAR_DYNAMICS_MOVER_H */