DataPointsAssignment.h

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/**
 *  \file IMP/multifit/DataPointsAssignment.h
 *  \brief Tools for data points assignment, after anchor point segmentation
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPMULTIFIT_DATA_POINTS_ASSIGNMENT_H
#define IMPMULTIFIT_DATA_POINTS_ASSIGNMENT_H

#include <IMP/atom/pdb.h>
#include <IMP/atom/Hierarchy.h>
#include <IMP/atom/Atom.h>
#include <IMP/atom/Chain.h>
#include <IMP/core/XYZ.h>
#include <IMP/core/rigid_bodies.h>
#include <IMP/statistics/internal/ClusteringEngine.h>
#include <IMP/statistics/internal/DataPoints.h>
#include <IMP/multifit/DensityDataPoints.h>
#include <IMP/multifit/multifit_config.h>

IMPMULTIFIT_BEGIN_NAMESPACE
typedef std::map<IntPair, int> CEdges;

//! Sets the assignment of particles data points into clusters according
//! to the clustering engine.
class IMPMULTIFITEXPORT DataPointsAssignment {
 public:
  DataPointsAssignment(
      const IMP::statistics::internal::XYZDataPoints *data,
      const IMP::statistics::internal::ClusteringEngine *cluster_engine);

  ~DataPointsAssignment() {}
  int get_number_of_clusters() const { return cluster_sets_.size(); }
  algebra::Vector3Ds get_cluster_vectors(int cluster_id) const;
  // Float get_cluster_xyz_diameter(int cluster_ind) const;
  const IntPairs *get_edges() const { return &edges_; }
  algebra::Vector3Ds get_centers() const {
    algebra::Vector3Ds vecs;
    for (int i = 0; i < get_number_of_clusters(); i++) {
      IMP::statistics::internal::Array1DD xyz = cluster_engine_->get_center(i);
      vecs.push_back(algebra::Vector3D(xyz[0], xyz[1], xyz[2]));
    }
    return vecs;
  }
  const IMP::statistics::internal::ClusteringEngine *get_cluster_engine()
      const {
    return cluster_engine_;
  };
  IMP::algebra::Vector3Ds get_cluster_xyz(int cluster_ind) const;

 protected:
  algebra::Vector3Ds set_cluster(int cluster_ind);
  void set_clusters();
  void connect_clusters(int c1, int c2);
  void set_edges(double voxel_size = 3.);
  /*  bool are_particles_close(core::RigidBody rb1,
      core::RigidBody rb2);*/
  Pointer<const IMP::statistics::internal::XYZDataPoints> data_;
  std::vector<algebra::Vector3Ds> cluster_sets_;
  const IMP::statistics::internal::ClusteringEngine *cluster_engine_;
  IntPairs edges_;
  CEdges edges_map_;
};

IMPMULTIFITEXPORT void write_chimera(const std::string &chimera_filename,
                                     const DataPointsAssignment &dpa);

IMPMULTIFITEXPORT std::pair<algebra::Vector3Ds, CEdges> read_cmm(
    const std::string &cmm_filename);
/*IMPMULTIFITEXPORT void write_cmm(const std::string &cmm_filename,
               const std::string &marker_set_name,
               const DataPointsAssignment &dpa);*/
IMPMULTIFITEXPORT std::pair<algebra::Vector3Ds, CEdges> read_cmm(
    const std::string &cmm_filename);

/*IMPMULTIFITEXPORT void write_max_cmm(const std::string &cmm_filename,
                   em::DensityMap *dmap,
                   const std::string &marker_set_name,
                   const DataPointsAssignment &dpa);*/

IMPMULTIFITEXPORT void write_pdb(const std::string &pdb_filename,
                                 const DataPointsAssignment &dpa);

void write_segments_as_pdb(const DataPointsAssignment &dpa,
                           const std::string &filename);

void write_segment_as_pdb(const DataPointsAssignment &dpa, int segment_id,
                          const std::string &filename);
//! Write segments in MRC format
/**
\note segments are written as filename_0.mrc
\note an additional file filename.cmd is generated for easy
      loading of all segments
 */
IMPMULTIFITEXPORT
void write_segments_as_mrc(em::DensityMap *dmap,
                           const DataPointsAssignment &dpa, Float resolution,
                           Float apix, Float threshold,
                           const std::string &filename);

IMPMULTIFITEXPORT
void write_segment_as_mrc(em::DensityMap *dmap, const DataPointsAssignment &dpa,
                          int segment_id, Float resolution, Float apix,
                          const std::string &filename);

algebra::Vector3D get_segment_maximum(const DataPointsAssignment &dpa,
                                      em::DensityMap *dmap, int segment_id);
algebra::Vector3D get_segment_maximum(const DataPointsAssignment &dpa,
                                      DensGrid *dmap, int segment_id);

IMPMULTIFIT_END_NAMESPACE
#endif /* IMPMULTIFIT_DATA_POINTS_ASSIGNMENT_H */