RigidBodiesImageFitRestraint.h

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/**
 *  \file IMP/em2d/RigidBodiesImageFitRestraint.h
 *  \brief Fit rigid bodies to an image.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM2D_RIGID_BODIES_IMAGE_FIT_RESTRAINT_H
#define IMPEM2D_RIGID_BODIES_IMAGE_FIT_RESTRAINT_H

#include "IMP/em2d/project.h"
#include "IMP/em2d/scores2D.h"
#include "IMP/em2d/Image.h"
#include "IMP/core/rigid_bodies.h"
#include "IMP/algebra/Rotation3D.h"
#include "IMP/Restraint.h"
#include "IMP/Pointer.h"
#include "IMP/macros.h"
#include "IMP/base_types.h"

IMPEM2D_BEGIN_NAMESPACE

//! Comparison function for the keys of the mapping between quaternion of
//! rotation and their corresponding cached mask
class IntsOrder {
 public:
  // The vector with lower values goes first
  bool operator()(const Ints &a, const Ints &b) const {
    for (unsigned int i = 0; i < a.size(); ++i) {
      if (a[i] < b[i]) return true;
      if (a[i] > b[i]) return false;
    }
    return false;
  }
};

typedef std::pair<Ints, unsigned int> KeyIndexPair;
typedef std::map<Ints, unsigned int, IntsOrder> KeyIndexMap;
typedef std::vector<KeyIndexMap> KeyIndexMaps;

//! Fit rigid bodies to an image.
class IMPEM2DEXPORT RigidBodiesImageFitRestraint : public Restraint {
  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum)
      const override;
  virtual IMP::ModelObjectsTemp do_get_inputs() const override;
  IMP_OBJECT_METHODS(RigidBodiesImageFitRestraint);

 protected:
  // Storage for all the masks of the rigid bodies
  std::vector<em2d::Images> rigid_bodies_masks_;
  KeyIndexMaps maps_;
  PointerMember<ScoreFunction> score_function_;
  core::RigidBodies rigid_bodies_;
  Pointer<Image> image_;  // Image to used when scoring
  Pointer<Image> projection_;
  ProjectingParameters params_;
  bool params_set_;

  // Return the internal identity index for the rigid body
  unsigned int get_rigid_body_index(const core::RigidBody &rb) const;

 public:
  //! Initialize the class
  /**
    \param[in] scf Score function used to compute the value of the restraint
    \param[in] rbs Rigid bodies that are restrained
    \param[in] img Image used to compute the restraint
  */
  RigidBodiesImageFitRestraint(ScoreFunction *scf, const core::RigidBodies &rbs,
                               Image *img);

  void set_projecting_parameters(const ProjectingParameters &p);

  //! Set the possible rotations that a rigid body can have.
  /** A projection of the rigid body in all possible orientations is stored
  */
  void set_orientations(const core::RigidBody &rb,
                        const algebra::Rotation3Ds &rots);

  //! Return the number of precomputed masks associated with the rigid body.
  /** \throws ValueException if the rigid body is not in the set used
              to construct the restraint
  */
  unsigned int get_number_of_masks(const core::RigidBody &rb) const;
};
IMP_OBJECTS(RigidBodiesImageFitRestraint, RigidBodiesImageFitRestraints);

//! Map a rotation to a list of 4 "unique" integers
/** Each integer is simply the integer part and the first 2 decimal places
    of the floating point value from the quaternion. This list of integers
    can then be used as a key for rotations.
 */
IMPEM2DEXPORT Ints get_unique_index(const algebra::Rotation3D &rot);

IMPEM2D_END_NAMESPACE

#endif /* IMPEM2D_RIGID_BODIES_IMAGE_FIT_RESTRAINT_H */