PCAAligner.h

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/**
 * \file IMP/em/PCAAligner.h
 * \brief Fast alignment of points to a density map using principal components
 *
 * Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPEM_PCA_ALIGNER_H
#define IMPEM_PCA_ALIGNER_H

#include <IMP/em/em_config.h>
#include <IMP/em/converters.h>
#include <IMP/algebra/eigen_analysis.h>
#include <IMP/Object.h>

IMPEM_BEGIN_NAMESPACE

//! Fast alignment of points to a density map using principal components
/** Fast alignment of a set of points to a density map using principal
    components of the map and the points.

    This type of alignment is good for low-resolution maps.

    Note, that principal components are not well-defined for globular
    objects, so the method may fail in the case of symmetric structures
 */
class IMPEMEXPORT PCAAligner : public IMP::Object {
 public:
  //! Constructor
  /** \param map input density map
      \param density_threshold a threshold that determines
                               which map voxels to use in the fit
   */
  PCAAligner(IMP::em::DensityMap* map, float density_threshold)
      : Object("EM_PCA_Aligner") {
    IMP::algebra::Vector3Ds density_points =
        IMP::em::density2vectors(map, density_threshold);
    map_pc_ = IMP::algebra::get_principal_components(density_points);
  }

  //! Align the principal components of the points to those of the density map.
  /** \param points The points for PCA alignment to the map
      \return 24 transformations to the density map
   */
  algebra::Transformation3Ds align(const algebra::Vector3Ds& points) const;

  // methods required by Object
  IMP::VersionInfo get_version_info() const override {
    return IMP::VersionInfo(get_module_name(), get_module_version());
  }

  ~PCAAligner() {}

 private:
  algebra::Rotation3D get_rotation_matrix(const algebra::Vector3D& x,
                                          const algebra::Vector3D& y) const {
    algebra::Vector3D z = get_vector_product(x, y);
    return algebra::get_rotation_from_matrix(x[0], x[1], x[2], y[0], y[1], y[2],
                                             z[0], z[1], z[2]);
  }

 private:
  IMP::algebra::PrincipalComponentAnalysis map_pc_;
};

IMPEM_END_NAMESPACE

#endif /* IMPEM_PCA_ALIGNER_H */