PredicatePairsRestraint.h

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/**
 *  \file IMP/container/PredicatePairsRestraint.h
 *  \brief Apply a PairScore to each Pair in a list.
 *
 *  WARNING This file was generated from PredicatePairsRestraint.h
 *  in /tmp/nightly-build-90783/imp-2.1.0/tools/build/container_templates/container
 *  by tools/maintenance/setup_containers.py.
 *
 *  Copyright 2007-2013 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/kernel/internal/InternalDynamicListPairContainer.h>
#include <IMP/base/map.h>
#include <IMP/PairPredicate.h>
#include <IMP/restraint_macros.h>
#include "generic.h"

#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 {
  base::PointerMember<PairPredicate> predicate_;
  base::PointerMember<PairContainer> input_;
  typedef IMP::kernel::internal::InternalDynamicListPairContainer List;
  typedef base::map<unsigned int, base::Pointer<List> > Map;
  Map containers_;
  base::Pointer<List> unknown_container_;
  Restraints restraints_;
  mutable int input_version_;
  bool error_on_unknown_;
  void update_lists_if_necessary() const;
  bool assign_pair(const ParticleIndexPair& index) const;

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

  /** Apply the passed score to all pairs whose predicate values match
      the passed value.

      This version uses the container::create_restraint() function and so
      is more efficient than the non-template version.*/
  template <class Score> void set_score(int predicate_value, Score *score) {
    IMP_USAGE_CHECK(get_model(),
                    "You must add this restraint to the model"
                        << " first, sorry, this can be fixed.");
    IMP_NEW(List, c, (input_, score->get_name() + " input"));
    restraints_.push_back(container::create_restraint(score, c.get()));
    restraints_.back()->set_was_used(true);
    containers_[predicate_value] = c;
  }

  /** Apply this score to any pair whose predicate value does not match
      one passed to set_score().*/
  template <class Score> void set_unknown_score(Score *score) {
    // make sure it gets cleaned up if it is a temporary
    base::Pointer<Score> pscore(score);
    IMP_USAGE_CHECK(get_model(),
                    "You must add this restraint to the model"
                        << " first, sorry, this can be fixed.");
    IMP_NEW(List, c, (input_, score->get_name() + " input"));
    restraints_.push_back(container::create_restraint(score, c.get()));
    unknown_container_ = c;
  }
#ifndef IMP_DOXYGEN
  void set_score(int predicate_value, PairScore *score) {
    set_score<PairScore>(predicate_value, score);
  }
  void set_unknown_score(PairScore *score) {
    set_unknown_score<PairScore>(score);
  }
#endif
  /** 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.
  */
  void set_is_complete(bool tf) { error_on_unknown_ = tf; }

  IMP_IMPLEMENT(double get_last_score() const);

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

 public:
  void do_add_score_and_derivatives(IMP::ScoreAccumulator sa) const
      IMP_OVERRIDE;
  IMP::kernel::ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
  IMP_OBJECT_METHODS(PredicatePairsRestraint);
  ;

 private:
  Restraints do_create_current_decomposition() const;
};

IMPCONTAINER_END_NAMESPACE

#endif /* IMPCONTAINER_PREDICATE_PAIRS_RESTRAINT_H */