MonteCarloWithWte.h

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/**
 *  \file IMP/spb/MonteCarloWithWte.h
 *  \brief An exotic version of MonteCarlo
 *
 *  Copyright 2007-2021 IMP Inventors. All rights reserved.
 */

#ifndef IMPSPB_MONTE_CARLO_WITH_WTE_H
#define IMPSPB_MONTE_CARLO_WITH_WTE_H

#include <IMP/spb/spb_config.h>

#include <IMP/Restraint.h>
#include <IMP/core.h>
#include <boost/scoped_array.hpp>

IMPSPB_BEGIN_NAMESPACE

//! MonteCarlo in the Well-Tempered Ensemble
class IMPSPBEXPORT MonteCarloWithWte : public core::MonteCarlo {
  double min_;
  double max_;
  double sigma_;
  double gamma_;
  double dx_;
  double w0_;
  boost::scoped_array<double> bias_;
  int nbin_;
  bool full_;
  IMP::PointerMember<RestraintSet> rset_;

  void do_initialize(double emin, double emax, double sigma, double gamma,
                     double w0);

  void update_bias(double score);
  virtual double do_evaluate(const ParticleIndexes &moved) const IMP_OVERRIDE;
  double get_spline(double score) const;

 public:
  MonteCarloWithWte(Model *m, double emin, double emax, double sigma,
                    double gamma, double w0);

  MonteCarloWithWte(Model *m, double emin, double emax, double sigma,
                    double gamma, double w0, RestraintSet *rset);

  double get_bias(double score) const;

#ifndef SWIG
  double *get_bias_buffer() const { return bias_.get(); }
#endif

  Floats get_bias_asfloats() const {
    Floats buffer(bias_.get(), bias_.get() + nbin_);
    return buffer;
  }

  int get_nbin() const { return nbin_; }

  void set_w0(double w0) { w0_ = w0; }

  void set_bias(const Floats &bias) {
    IMP_USAGE_CHECK(bias.size() == static_cast<unsigned int>(nbin_),
                    "Don't match");
    std::copy(bias.begin(), bias.end(), bias_.get());
  }

  // IMP_MONTE_CARLO(MonteCarloWithWte);
  virtual void do_step();

  IMP_OBJECT_METHODS(MonteCarloWithWte);
};

IMPSPB_END_NAMESPACE

#endif /* IMPSPB_MONTE_CARLO_WITH_WTE_H */