StereochemistryPairFilter.h

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/**
 *  \file IMP/atom/StereochemistryPairFilter.h
 *  \brief A filter that excludes bonds, angles and dihedrals.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPATOM_STEREOCHEMISTRY_PAIR_FILTER_H
#define IMPATOM_STEREOCHEMISTRY_PAIR_FILTER_H

#include <IMP/atom/atom_config.h>
#include <IMP/PairPredicate.h>
#include <IMP/pair_macros.h>
#include <IMP/atom/internal/ExcludedPair.h>
#include <IMP/internal/container_helpers.h>

IMPATOM_BEGIN_NAMESPACE

//! A filter that excludes bonds, angles and dihedrals.
/** This is to be used with a core::ClosePairsScoreState to exclude all
    stereochemical interactions between the particles of an atomic system.
    Call set_bonds() to exclude bonds (1-2 particle interactions), set_angles()
    to exclude angles (1-3 interactions) and set_dihedrals() to exclude
    dihedrals (1-4 interactions).
 */
class IMPATOMEXPORT StereochemistryPairFilter : public PairPredicate {
  typedef std::map<internal::ExcludedPair, Particle *> ExcludedMap;
  ExcludedMap excluded_map_;

  Particles bonds_, angles_, dihedrals_;

  void rebuild_map();

 public:
  StereochemistryPairFilter();

  void set_bonds(const Particles &bonds) {
    bonds_ = bonds;
    rebuild_map();
  }
  void set_angles(const Particles &angles) {
    angles_ = angles;
    rebuild_map();
  }
  void set_dihedrals(const Particles &dihedrals) {
    dihedrals_ = dihedrals;
    rebuild_map();
  }

  virtual int get_value_index(Model *m,
                              const ParticleIndexPair &p) const
      override;
  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pis) const override;
  IMP_PAIR_PREDICATE_METHODS(StereochemistryPairFilter);
  IMP_OBJECT_METHODS(StereochemistryPairFilter);
  ;
};

IMPATOM_END_NAMESPACE

#endif /* IMPATOM_STEREOCHEMISTRY_PAIR_FILTER_H */