DensityFillingRestraint.h

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/**
 *  \file IMP/em/DensityFillingRestraint.h
 *  \brief Score how well the particles fill the density
 *
 *  Copyright 2007-2020 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM_DENSITY_FILLING_RESTRAINT_H
#define IMPEM_DENSITY_FILLING_RESTRAINT_H

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

IMPEM_BEGIN_NAMESPACE

//! Calculate score based on fit to EM map
/** \ingroup exp_restraint

 */
class IMPEMEXPORT DensityFillingRestraint : public Restraint {
 public:
  //! Constructor
  /**
    \param[in] ps The particles participating in the fitting score
    \param[in] em_map  The density map used in the fitting score
    \param[in] threshold
    \note Particles that are rigid-bodies are interpolated and
    not resampled.  This significantly reduces the running time but is
    less accurate.  If the user prefers to get more accurate results,
    provide its members as input particles and not the rigid body.
    \todo we currently assume rigid bodies are also molecular hierarchies.
   */
  DensityFillingRestraint(Particles ps, DensityMap *em_map,
                          Float threshold);

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

  IMP_LIST(private, Particle, particle, Particle *, Particles);

 private:
  IMP::PointerMember<DensityMap> target_dens_map_;
  algebra::BoundingBoxD<3> target_bounding_box_;
  // reference to the IMP environment
  IMP::core::XYZs xyz_;
  Particles ps_;
  Float threshold_;
};

IMPEM_END_NAMESPACE

#endif /* IMPEM_DENSITY_FILLING_RESTRAINT_H */