score_functor/DistancePairScore.h

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/**
 *  \file IMP/score_functor/DistancePairScore.h
 *  \brief A Score on the distance between a pair of particles.
 *
 *  Copyright 2007-2024 IMP Inventors. All rights reserved.
 */

#ifndef IMPSCORE_FUNCTOR_DISTANCE_PAIR_SCORE_H
#define IMPSCORE_FUNCTOR_DISTANCE_PAIR_SCORE_H

#include <IMP/score_functor/score_functor_config.h>
#include <IMP/PairScore.h>
#include <IMP/pair_macros.h>
#include <cereal/access.hpp>
#include <cereal/types/base_class.hpp>

IMPSCOREFUNCTOR_BEGIN_NAMESPACE

//! Create efficient distance-based pair scores.
/** This class allows one to create efficient distance-based
    pair scores in C++ by simply writing a functor (Score) that
    does the scoring.

    \see Score

    \note we can add arguments to get the list of input
    particles and containers later, for now the former
    is assumed to just be the input and the latter empty.
*/
template <class DistanceScoreT>
class DistancePairScore : public PairScore {
  DistanceScoreT ds_;

  friend class cereal::access;

  template<class Archive> void serialize(Archive &ar) {
    ar(cereal::base_class<PairScore>(this), ds_);
  }

 public:
  typedef DistanceScoreT DistanceScore;

  // for backwards compat
  DistancePairScore(const DistanceScore &t0,
                    std::string name = "FunctorDistancePairScore %1%")
      : PairScore(name), ds_(t0) {}
  DistancePairScore() {}

  virtual double evaluate_index(Model *m,
                                const ParticleIndexPair &pip,
                                DerivativeAccumulator *da) const override;

  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pis) const override;

  /**
      return a reference to the functor that is applied on a pair of particles
      in order to compute their distances
  */
  DistanceScoreT& get_score_functor()
    {return ds_; }

  IMP_PAIR_SCORE_METHODS(DistancePairScore);
  IMP_OBJECT_METHODS(DistancePairScore);
};

#ifndef IMP_DOXYGEN
template <class DistanceScore>
inline double DistancePairScore<DistanceScore>::evaluate_index(
    Model *m, const ParticleIndexPair &p,
    DerivativeAccumulator *da) const {
  algebra::Vector3D delta =
      m->get_sphere(std::get<0>(p)).get_center()
      - m->get_sphere(std::get<1>(p)).get_center();
  double sq = delta.get_squared_magnitude();
  if (ds_.get_is_trivially_zero(m, p, sq)) {
    return 0;
  }
  double dist = std::sqrt(sq);
  if (da) {
    std::pair<double, double> sp = ds_.get_score_and_derivative(m, p, dist);
    static const double MIN_DISTANCE = .00001;
    algebra::Vector3D uv;
    if (dist > MIN_DISTANCE) {
      uv = delta / dist;
    } else {
      uv = algebra::get_zero_vector_d<3>();
    }
    m->add_to_coordinate_derivatives(std::get<0>(p), uv * sp.second, *da);
    m->add_to_coordinate_derivatives(std::get<1>(p), -uv * sp.second, *da);
    return sp.first;
  } else {
    return ds_.get_score(m, p, dist);
  }
}
template <class DistanceScore>
inline ModelObjectsTemp DistancePairScore<DistanceScore>::do_get_inputs(
    Model *m, const ParticleIndexes &pis) const {
  ModelObjectsTemp ret;
  ret += ds_.get_inputs(m, pis);
  return ret;
}
#endif

IMPSCOREFUNCTOR_END_NAMESPACE

#endif /* IMPSCORE_FUNCTOR_DISTANCE_PAIR_SCORE_H */