ContactMapMetric.h

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/**
 *  \file IMP/spb/ContactMapMetric.h
 *  \brief Contact Map Metric
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPSPB_CONTACT_MAP_METRIC_H
#define IMPSPB_CONTACT_MAP_METRIC_H

#include <IMP/algebra.h>
#include <IMP/statistics.h>
#include <IMP/spb/spb_config.h>

IMPSPB_BEGIN_NAMESPACE

/** Compute the RMSD between two sets of particles in two configurations.
 */
class IMPSPBEXPORT ContactMapMetric : public statistics::Metric {
  Particles ps_;
  double r0_;
  int nn_;
  int mm_;
  Floats weight_;
  std::vector<Floats> matrices_;

  double get_rmsd(Floats m0, Floats m1) const;
  Floats get_contact_map(algebra::Vector3Ds coords) const;

 public:
  ContactMapMetric(Particles ps, double r0, int nn, int mm);

  void add_configuration(double weight = 1.0);
  void add_map(Floats matrix, double weight = 1.0);

  Float get_weight(unsigned i) const;
  Floats get_item(unsigned i) const;

  // IMP_METRIC(ContactMapMetric);
  double get_distance(unsigned int i, unsigned int j) const override;
  unsigned int get_number_of_items() const override;
  IMP_OBJECT_METHODS(ContactMapMetric);
};

IMPSPB_END_NAMESPACE

#endif /* IMPSPB_CONTACT_MAP_METRIC_H */