PredicatePairsRestraint.h

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// Autogenerated by ../../../../tmp/nightly-build-391/imp-20261109.develop.d36d3deffb/tools/build/make_containers.py
// from ../../../../tmp/nightly-build-391/imp-20261109.develop.d36d3deffb/tools/build/container_templates/container/PredicateClassnamesRestraint.h
// Do not edit - any changes will be lost!

/**
 *  \file IMP/container/PredicatePairsRestraint.h
 *  \brief Apply a PairScore to each Pair in a list.
 *
 *  Copyright 2007-2026 IMP Inventors. All rights reserved.
 *
 */

#ifndef IMPCONTAINER_PREDICATE_PAIRS_RESTRAINT_H
#define IMPCONTAINER_PREDICATE_PAIRS_RESTRAINT_H

#include <IMP/container/container_config.h>
#include <IMP/container/internal/robin_map_cereal.h>
#include <IMP/container/internal/dense_hash_map_cereal.h>
#include <IMP/PairPredicate.h>
#include "generic.h"
#include <cereal/access.hpp>
#include <cereal/types/base_class.hpp>
#include <cereal/types/map.hpp>


#if IMP_CONTAINER_HAS_ROBIN_MAP==1
#define IMP_CONTAINER_PREDICATE_USE_ROBIN_MAP
#include <tsl/robin_map.h>
#elif IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP==1
#define IMP_CONTAINER_PREDICATE_USE_GOOGLE_DENSE_HASH_MAP
#include <google/dense_hash_map>
#else
#define IMP_CONTAINER_PREDICATE_USE_KERNEL_MAP
#include <IMP/set_map_macros.h>
//#include <boost/unordered_map.hpp>
#endif

#include <iostream>


IMPCONTAINER_BEGIN_NAMESPACE

//! Applies a PairScore to each Pair in a list based on a predicate
/** This restraint uses a passed predicate to choose which score to apply
    to each tuple in the input container. The selections are cached, making it
    substantially faster than using a core::TypedPairScore.

    \note The ordering of particles within a tuple may vary depending on the
    input container used. You may need to call set_score() with several
    different predicate values for different orderings.
*/
class IMPCONTAINEREXPORT PredicatePairsRestraint : public Restraint {
  PointerMember<PairPredicate> predicate_;
  PointerMember<PairContainer> input_;
#if IMP_CONTAINER_HAS_ROBIN_MAP==1
  typedef tsl::robin_map<int, ParticleIndexPairs> t_lists_map;
  typedef tsl::robin_map<int, PointerMember<PairScore>> t_score_map;
#elif IMP_CONTAINER_HAS_GOOGLE_DENSE_HASH_MAP==1
  typedef google::dense_hash_map<int, ParticleIndexPairs> t_lists_map;
  typedef google::dense_hash_map<int, PointerMember<PairScore>> t_score_map;
#else
  typedef IMP_KERNEL_LARGE_UNORDERED_MAP<int, ParticleIndexPairs> t_lists_map;
  typedef IMP_KERNEL_LARGE_UNORDERED_MAP<int, PointerMember<PairScore>> t_score_map;
#endif
  mutable t_lists_map lists_;
  t_score_map scores_;

  bool is_get_inputs_ignores_individual_scores_;
  mutable std::size_t input_version_;
  //  bool is_unknown_score_set_;
  bool error_on_unknown_;
  PointerMember<PairScore> unknown_score_;

  friend class cereal::access;
  template<class Archive> void serialize(Archive &ar) {
    ar(cereal::base_class<Restraint>(this),
       predicate_, input_, scores_,
       is_get_inputs_ignores_individual_scores_,
       error_on_unknown_, unknown_score_);
    if (std::is_base_of<cereal::detail::InputArchiveBase, Archive>::value) {
      // Force lists_ to be rebuilt (from scores_)
      lists_.clear();
      input_version_ = -1;
    }
  }
  IMP_OBJECT_SERIALIZE_DECL(PredicatePairsRestraint);

  //  void update_lists_with_item(ParticleIndexPair const &it) const;
  void update_lists_if_necessary() const;

 public:
  PredicatePairsRestraint(PairPredicate *pred,
                               PairContainerAdaptor input,
                               std::string name =
                                   "PredicatePairsRestraint %1%");

  PredicatePairsRestraint() {
#ifdef IMP_CONTAINER_PREDICATE_USE_GOOGLE_DENSE_HASH_MAP
    lists_.set_empty_key(-1);
    scores_.set_empty_key(-1);
#endif
  }

  /** Apply the passed score to all pairs whose predicate values match
      the passed value.*/
  void set_score(int predicate_value, PairScore *score);

  /** Apply this score to any pair whose predicate value does not match
      one passed to set_score().*/
  void set_unknown_score(PairScore *score);

  /** By default, it is an error if the predicate returns a value that is
      not known. If this is false, then they are silently skipped even
      if set_unknown_score() was not called.
  */
  void set_is_complete(bool tf) { error_on_unknown_ = tf; }

  /** return the indexes of all particles for  a given predicate value.*/
  ParticleIndexPairs get_indexes(int predicate_value) const {
    return lists_.find(predicate_value)->second;
  }

 public:
  void do_add_score_and_derivatives(IMP::ScoreAccumulator sa) const
      override;
  IMP::ModelObjectsTemp do_get_inputs() const override;

#ifndef SWIG
  //! use at own risk - for efficiency in case e.g. all scores use same inputs
  //! If true, do_get_inputs() includes all inputs in input container
  //! but not individual inputs from individual scores
  void set_is_get_inputs_ignores_individual_scores(bool is_ignore){
    is_get_inputs_ignores_individual_scores_= is_ignore;
  }
#endif
  IMP_OBJECT_METHODS(PredicatePairsRestraint);

 private:
  /**
     Returns the score for specified predicate based on set_score()

     Unknown scores:
     If predicate was not added with set_score(), return the default unknown score
     set by set_unknown_score() if applicable. If not, then if set_is_complete(false)
     was called, return nullptr. Otherwise, undefined behavior (will fail when checks
     are on)
  */
  inline PairScore*
    get_score_for_predicate(int predicate) const;


  Restraints do_create_current_decomposition() const override;
};


#ifndef SWIG
PairScore*
PredicatePairsRestraint::get_score_for_predicate
(int predicate) const
{
  PairScore* score;
  t_score_map::const_iterator it= scores_.find(predicate);
  if(it!=scores_.end()){
    score= it->second;
  } else {
    IMP_USAGE_CHECK(!error_on_unknown_, // is_unknown_score_set_,
                    "unknown interaction type cannot be scored when error_on_unknown is true");
    score = unknown_score_;
  }
  return score;
}
#endif


IMPCONTAINER_END_NAMESPACE

#endif /* IMPCONTAINER_PREDICATE_PAIRS_RESTRAINT_H */