PairScore.h

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// Autogenerated by ../../../../tmp/nightly-build-465/imp-20241221.develop.63b38c487d/tools/build/make_containers.py
// from ../../../../tmp/nightly-build-465/imp-20241221.develop.63b38c487d/tools/build/container_templates/kernel/ClassnameScore.h
// Do not edit - any changes will be lost!

/**
 *  \file IMP/PairScore.h
 *  \brief Define PairScore.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPKERNEL_PAIR_SCORE_H
#define IMPKERNEL_PAIR_SCORE_H

#include <IMP/kernel_config.h>
#include "base_types.h"
#include "DerivativeAccumulator.h"
#include "internal/container_helpers.h"
#include <IMP/utility_macros.h>
#include <cereal/access.hpp>
#include <cereal/types/base_class.hpp>
#include "model_object_helpers.h"

IMPKERNEL_BEGIN_NAMESPACE

//! Abstract class for scoring object(s) of type ParticleIndexPair.
/** PairScore will evaluate the score and derivatives
    for passed object(s) of type ParticleIndexPair.

    Use in conjunction with various
    restraints such as IMP::container::PairsRestraint or
    IMP::core::PairRestraint. The restraints couple the score
    functions with appropriate lists of object(s) of type ParticleIndexPair.

    It is possible to call the various evaluate* methods directly, but
    this is not recommended as they do not ensure that Model invariants
    (e.g. ScoreStates) are preserved. Use a Restraint or ScoringFunction
    to score the model instead.

    Implementers should check out IMP_PAIR_SCORE_METHODS().

    \see PredicatePairRestraint
*/
class IMPKERNELEXPORT PairScore : public ParticleInputs,
                                       public Object {
 public:
  typedef ParticlePair Argument;
  typedef ParticleIndexPair IndexArgument;
  typedef const ParticlePair& PassArgument;
  typedef const ParticleIndexPair& PassIndexArgument;
  typedef PairModifier Modifier;
  PairScore(std::string name = "PairScore %1%");

  //! Compute the score and the derivative if needed.
  /** @param m the model of vt
      @param vt the index in m of an object of type ParticlePair
      @param da a DerivativeAccumulator that weights
                computed derivatives. If nullptr, derivatives
                will not be computed.
   */
  virtual double evaluate_index(Model *m, const ParticleIndexPair& vt,
                                DerivativeAccumulator *da) const = 0;

  //! Compute the score and the derivative if needed over a set.
  /** @param m the model of o
      @param o objects of type ParticlePair, specified by index
      @param da a derivative accumulator that weights
                computed derivatives. If nullptr, derivatives
                will not be computed.
      @param lower_bound index of first item in o to evaluate
      @param upper_bound index one past last item in o to evaluate

      @note An implementation for this is provided by
            the IMP_PAIR_SCORE_METHODS() macro.
  */
  virtual double evaluate_indexes(Model *m, const ParticleIndexPairs &o,
                                  DerivativeAccumulator *da,
                                  unsigned int lower_bound,
                                  unsigned int upper_bound) const;

  //! Compute the score and the derivative if needed over a set.
  /** Like regular evaluate_indexes(), but the score for each o[x] is also
      returned as score[x].

      @note An implementation for this is provided by
            the IMP_PAIR_SCORE_METHODS() macro.
  */
  virtual double evaluate_indexes_scores(
                        Model *m, const ParticleIndexPairs &o,
                        DerivativeAccumulator *da,
                        unsigned int lower_bound,
                        unsigned int upper_bound,
                        std::vector<double> &score) const;

  //! Compute the change in score and the derivative if needed over a set.
  /** The score for each o[indexes[x]] is updated in score[indexes[x]]
      and the total difference between the old and new score values (over the
      set) is returned.

      @note An implementation for this is provided by
            the IMP_PAIR_SCORE_METHODS() macro.
  */
  virtual double evaluate_indexes_delta(
                        Model *m, const ParticleIndexPairs &o,
                        DerivativeAccumulator *da,
                        const std::vector<unsigned> &indexes,
                        std::vector<double> &score) const;

  //! Compute the score and the derivative if needed, only if "good".
  /** This functions similarly to evaluate_index(),
      but may terminate the computation early if the score is higher than max.

      @return the score if score<= max or some arbitrary value > max otherwise.
  */
  virtual double evaluate_if_good_index(Model *m, const ParticleIndexPair& vt,
                                        DerivativeAccumulator *da,
                                        double max) const;

  /** Compute the score and the derivative if needed over a set, only if "good".
      This functions similarly to evaluate_indexes(), but may terminate
      the computation early if the total score is higher than max.

      @return the score if score<= max or some arbitrary value > max otherwise.

      @note An implementation for this is provided by
            the IMP_PAIR_SCORE_METHODS() macro.
  */
  virtual double evaluate_if_good_indexes(Model *m,
                                          const ParticleIndexPairs &o,
                                          DerivativeAccumulator *da, double max,
                                          unsigned int lower_bound,
                                          unsigned int upper_bound) const;

  //! Decompose this PairScore into a set of
  //! currently positive restraints over vt.
  /** The scoring function and derivatives should
      be equal to the current score. The default implementation
      returns a single restraint with this score bound to vt,
      or zero restraints if the score equals zero.
  */
  Restraints create_current_decomposition(Model *m,
                                          const ParticleIndexPair& vt) const;

 protected:
  //! Override this to return your own decomposition.
  virtual Restraints do_create_current_decomposition(Model *m,
                                                     const ParticleIndexPair& vt) const;

  IMP_REF_COUNTED_DESTRUCTOR(PairScore);

 private:
  friend class cereal::access;

  template<class Archive> void serialize(Archive &ar) {
    // Neither we nor ParticleInputs stores data, but Object does
    ar(cereal::base_class<Object>(this));
  }
};

IMPKERNEL_END_NAMESPACE

#endif /* IMPKERNEL_PAIR_SCORE_H */