FitRestraintBayesEM3D.h

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/**
 *  \file IMP/em/FitRestraintBayesEM3D.h
 *  \brief Calculate the Bayesian score and derivative
 *   based on fit to an EM density map. This restraint differs from
 * em::FitRestraint because it does not use a cross_correlation_coefficient as
 * score but a Bayesian similarity measure.
 *
 *  Copyright 2007-2020 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM_FIT_RESTRAINT_BAYES_EM3D_H
#define IMPEM_FIT_RESTRAINT_BAYES_EM3D_H

#include <IMP/Model.h>
#include <IMP/Refiner.h>
#include <IMP/Restraint.h>
#include <IMP/atom/Atom.h>
#include <IMP/atom/Hierarchy.h>
#include <IMP/atom/Mass.h>
#include <IMP/core/XYZR.h>
#include <IMP/em/em_config.h>

#include <boost/unordered_map.hpp>

#include "BayesEM3D.h"
#include "DensityMap.h"
#include "SampledDensityMap.h"

IMPEM_BEGIN_NAMESPACE

//! Calculate score based on fit to EM map
/** The score is a function of the difference between
    the normalize EM map and the map simulated from the particles.
    This restraint is numerically stable and
    incorporate knowledge about the uncertainty in the EM map.
    Note: This is still in development.
    \ingroup exp_restraint
*/

class IMPEMEXPORT FitRestraintBayesEM3D : public Restraint {
 public:
  //! Constructor
  FitRestraintBayesEM3D(ParticlesTemp ps, DensityMap *em_map,
                        FloatKey weight_key = atom::Mass::get_mass_key(),
                        bool use_rigid_bodies = true, double sigma = .1, 
                        double window_size = 1.0);

  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum) const
      IMP_OVERRIDE;
  virtual IMP::ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
  IMP_OBJECT_METHODS(FitRestraintBayesEM3D);

 private:
  IMP::PointerMember<DensityMap> target_dens_map_;
  double resolution_;
  double voxel_size_;
  double sigma_;
  double window_size_;
  // reference to the IMP environment
  core::XYZs xyzs_;

  // score and derivatives
  mutable double score_;
  mutable algebra::Vector3Ds dv_;

  // Particles
  Particles ps_;
  FloatKey weight_key_;
};

IMPEM_END_NAMESPACE

#endif /* IMPEM_FIT_RESTRAINT_BAYES_EM3D_H */