WeightedExcludedVolumeRestraint.h

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/**
 *  \file IMP/multifit/WeightedExcludedVolumeRestraint.h
 *  \brief Calculate weighted excluded volume between rigid bodies
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_RESTRAINT_H
#define IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_RESTRAINT_H

#include <IMP/multifit/multifit_config.h>
#include <IMP/em/DensityMap.h>
#include <IMP/em/CoarseCC.h>
#include <IMP/em/SurfaceShellDensityMap.h>

#include <IMP/atom/Hierarchy.h>
#include <IMP/core/XYZR.h>
#include <IMP/Model.h>
#include <IMP/Restraint.h>
#include <IMP/Refiner.h>

IMPMULTIFIT_BEGIN_NAMESPACE

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

 */
class IMPMULTIFITEXPORT WeightedExcludedVolumeRestraint
    : public Restraint {
 public:
  //! Constructor
  /**
    \param[in] rbs Excluded volume will be calculated between these Rigid bodies
    \param[in] refiner rigid body refiner
    \param[in] weight_key the name of the weight attribute of the particles
    \note Particles that are rigid-bodies are interpolated and
    not resampled. This significantly reduces the running time but is less
    accurate.
   */
  WeightedExcludedVolumeRestraint(core::RigidBodies rbs, Refiner *refiner,
                                  FloatKey weight_key =
                                      IMP::atom::Mass::get_mass_key());

  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum)
      const override;
  virtual IMP::ModelObjectsTemp do_get_inputs() const override;
  IMP_OBJECT_METHODS(WeightedExcludedVolumeRestraint);

#ifndef SWIG
  IMP_LIST(private, Particle, particle, Particle *, Particles);
#endif

 private:
  //! Create density maps: one for each rigid body
  /**
  \todo the user should pass a refiner for each rigid body. For now we
        assume that each rigid body is a molecular hierarchy
   */
  void initialize_model_density_map(FloatKey weight_key);
  core::RigidBodies rbs_;
  // one surface map for each rigid body
  mutable em::SurfaceShellDensityMaps rbs_surface_maps_;
  // reference to the IMP environment
  // derivatives
  std::vector<std::vector<float> > rb_refined_dx_, rb_refined_dy_,
      rb_refined_dz_;
  //  bool special_treatment_of_particles_outside_of_density_;
  // rigid bodies handling
  std::vector<IMP::algebra::Transformation3D> rbs_orig_trans_;
  IMP::PointerMember<Refiner> rb_refiner_;  // refiner for rigid bodies
};

IMPMULTIFIT_END_NAMESPACE

#endif /* IMPMULTIFIT_WEIGHTED_EXCLUDED_VOLUME_RESTRAINT_H */