PCAFitRestraint.h

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/**
 *  \file IMP/em/PCAFitRestraint.h
 *  \brief Calculate match between density map PCA and particles PCA.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM_PCA_FIT_RESTRAINT_H
#define IMPEM_PCA_FIT_RESTRAINT_H

#include <IMP/em/em_config.h>
#include "DensityMap.h"
#include "CoarseCC.h"
#include "SampledDensityMap.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>
#include <IMP/algebra/eigen_analysis.h>

IMPEM_BEGIN_NAMESPACE

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

 */
class IMPEMEXPORT PCAFitRestraint : 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 consider all voxels above this value for
               PCA calculation
    \param[in] weight_key the name of the weight attribute of the particles
    \param[in] max_pca_size_diff
    \param[in] max_angle_diff
    \param[in] max_centroid_diff
   */
  PCAFitRestraint(ParticlesTemp ps, DensityMap *em_map, float threshold,
                  float max_pca_size_diff, float max_angle_diff,
                  float max_centroid_diff,
                  FloatKey weight_key = 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(PCAFitRestraint);

#ifndef SWIG
  IMP_LIST(private, Particle, particle, Particle *, Particles);
#endif
 private:
  //! Store particles
  void store_particles(ParticlesTemp ps);

  IMP::PointerMember<DensityMap> target_dens_map_;
  float threshold_;
  algebra::BoundingBoxD<3> target_bounding_box_;
  // reference to the IMP environment
  core::XYZs xyz_;
  FloatKey weight_key_;
  Particles all_ps_;
  KernelType kt_;
  algebra::PrincipalComponentAnalysis dens_pca_;
  float max_angle_diff_, max_pca_size_diff_;
  float max_centroid_diff_;
};

IMPEM_END_NAMESPACE

#endif /* IMPEM_PCA_FIT_RESTRAINT_H */