RestraintsScoringFunction.h

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/**
 *  \file IMP/core/RestraintsScoringFunction.h
 *  \brief A scoring function on a list of restraints
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPCORE_RESTRAINTS_SCORING_FUNCTION_H
#define IMPCORE_RESTRAINTS_SCORING_FUNCTION_H

#include <IMP/core/core_config.h>
#include <IMP/ScoringFunction.h>
#include <IMP/Restraint.h>
#include <IMP/internal/RestraintsScoringFunction.h>
#include <cereal/access.hpp>
#include <cereal/types/base_class.hpp>
#include <cereal/types/polymorphic.hpp>

IMPCORE_BEGIN_NAMESPACE

//! Create a scoring function on a list of restraints.
class RestraintsScoringFunction :
#if defined(IMP_DOXYGEN) || defined(SWIG)
    public ScoringFunction
#else
    public IMP::internal::RestraintsScoringFunction
#endif
{
  friend class cereal::access;

  template<class Archive> void serialize(Archive &ar) {
    ar(cereal::base_class<IMP::internal::RestraintsScoringFunction>(this));
  }
  IMP_OBJECT_SERIALIZE_DECL(RestraintsScoringFunction);

 public:
  RestraintsScoringFunction(const RestraintsAdaptor &rs,
                            double weight = 1.0, double max = NO_MAX,
                            std::string name = "RestraintsScoringFunction%1%")
      : IMP::internal::RestraintsScoringFunction(rs, weight, max, name) {}
  RestraintsScoringFunction(const RestraintsAdaptor &rs,
                            std::string name)
      : IMP::internal::RestraintsScoringFunction(rs, 1.0, NO_MAX, name) {}

  RestraintsScoringFunction() {}
#if defined(SWIG)
  void do_add_score_and_derivatives(
           ScoreAccumulator sa, const ScoreStatesTemp &ss) override;

  void do_add_score_and_derivatives_moved(
           ScoreAccumulator sa, const ParticleIndexes &moved_pis,
           const ParticleIndexes &reset_pis,
           const ScoreStatesTemp &ss) override;

  virtual Restraints create_restraints() const override;
  virtual ModelObjectsTemp do_get_inputs() const override;

  // Expose methods to access the list of restraints from Python
  Restraints get_restraints() const;
  void set_restraints(const Restraints& d);
  unsigned int get_number_of_restraints() const;
  void clear_restraints();
  Restraint *get_restraint(unsigned int i) const;
  void erase_restraint(unsigned int i);
  unsigned int add_restraint(Restraint *d);
  void add_restraints(const Restraints& d);
  unsigned int _python_index_restraint(Restraint *r, unsigned int start,
                                       unsigned int stop);
  IMP_LIST_PYTHON_IMPL(restraint, restraints, Restraints, Restraints)

  IMP_OBJECT_METHODS(RestraintsScoringFunction);

#endif
};

IMPCORE_END_NAMESPACE

#endif /* IMPCORE_RESTRAINTS_SCORING_FUNCTION_H */