predicates.h

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/**
 *  \file IMP/core/predicates.h
 *  \brief Score particles based on a bounding box
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPCORE_PREDICATES_H
#define IMPCORE_PREDICATES_H

#include <IMP/core/core_config.h>
#include <IMP/SingletonPredicate.h>
#include <IMP/singleton_macros.h>
#include "XYZ.h"

IMPCORE_BEGIN_NAMESPACE
//! Return 1 if the XYZ is in the bounding box, 0 otherwise.
class InBoundingBox3DSingletonPredicate : public SingletonPredicate {
  algebra::BoundingBox3D bb_;

 public:
  InBoundingBox3DSingletonPredicate(const algebra::BoundingBox3D &bb,
                                    std::string name =
                                        "InBoundingBox3DSingletonPredicate%1%")
      : SingletonPredicate(name), bb_(bb) {}
  virtual int get_value_index(Model *m, ParticleIndex pi) const
      override {
    return bb_.get_contains(XYZ(m, pi).get_coordinates()) ? 1 : 0;
  }
  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pi) const override {
    ModelObjectsTemp ret;
    ret += IMP::get_particles(m, pi);
    return ret;
  }
  IMP_SINGLETON_PREDICATE_METHODS(InBoundingBox3DSingletonPredicate);
  IMP_OBJECT_METHODS(InBoundingBox3DSingletonPredicate);
};

//! Return the value of an int attribute as the predicate value.
class AttributeSingletonPredicate : public SingletonPredicate {
  IntKey bb_;

 public:
  AttributeSingletonPredicate(IntKey bb, std::string name =
                                             "AttributeSingletonPredicate%1%")
      : SingletonPredicate(name), bb_(bb) {}
  virtual int get_value_index(Model *m, ParticleIndex pi) const
      override {
    return m->get_attribute(bb_, pi);
  }
  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pi) const override {
    ModelObjectsTemp ret;
    ret += IMP::get_particles(m, pi);
    return ret;
  }
  IMP_SINGLETON_PREDICATE_METHODS(AttributeSingletonPredicate);
  IMP_OBJECT_METHODS(AttributeSingletonPredicate);
};

//! Return 1 if two XYZRs collide.
class IsCollisionPairPredicate : public PairPredicate {
 public:
  IsCollisionPairPredicate(std::string name = "CollisionPairPredicate%1%")
      : PairPredicate(name) {}
  virtual int get_value_index(Model *m,
                              const ParticleIndexPair &pi) const
      override {
    Float sr =
        m->get_sphere(pi[0]).get_radius() + m->get_sphere(pi[1]).get_radius();
#if IMP_HAS_CHECKS > 1
    bool check_collisions = (get_distance(XYZR(m, pi[0]), XYZR(m, pi[1])) <= 0);
#endif
    for (unsigned int i = 0; i < 3; ++i) {
      double delta = std::abs(m->get_sphere(pi[0]).get_center()[i] -
                              m->get_sphere(pi[1]).get_center()[i]);
      if (delta >= sr) {
        IMP_INTERNAL_CHECK(!check_collisions, "Should be a collision");
        return 0;
      }
    }
    bool col =
        algebra::get_squared_distance(m->get_sphere(pi[0]).get_center(),
                                      m->get_sphere(pi[1]).get_center()) <
        algebra::get_squared(sr);
    IMP_INTERNAL_CHECK(col == check_collisions, "Don't match");
    return col ? 1 : 0;
  }

  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pi) const override {
    ModelObjectsTemp ret;
    ret += IMP::get_particles(m, pi);
    return ret;
  }
  IMP_PAIR_PREDICATE_METHODS(IsCollisionPairPredicate);
  IMP_OBJECT_METHODS(IsCollisionPairPredicate);
};

/** Use a predicate to determine which score to apply. One can use this to,
    for example,  truncate a score using a bounding box.*/
template <class Predicate, class Score = SingletonScore>
class PredicateSingletonScore : public SingletonScore {
  PointerMember<Predicate> pred_;
  Vector<PointerMember<Score> > scores_;
  int offset_;
  Score *get_score(int val) const {
    if (val < offset_ || val > scores_.size() + offset_) {
      return nullptr;
    } else {
      return scores_[val + offset_];
    }
  }

 public:
  PredicateSingletonScore(Predicate *pred,
                          std::string name = "PredicateScore%1%")
      : SingletonScore(name), pred_(pred), offset_(0) {}
  void set_singleton_score(int val, Score *score) {
    IMP_USAGE_CHECK(val >= offset_,
                    "Negative predicate values not supported yet");
    scores_.resize(std::max<int>(val + 1, scores_.size()));
    scores_[val] = score;
  }
  virtual double evaluate_index(Model *m, ParticleIndex p,
                                DerivativeAccumulator *da) const override;
  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pis) const override;
  IMP_SINGLETON_SCORE_METHODS(PredicateSingletonScore);
  IMP_OBJECT_METHODS(PredicateSingletonScore);
};

#if !defined(SWIG) && !defined(IMP_DOXYGEN)
template <class Predicate, class Score>
inline double PredicateSingletonScore<Predicate, Score>::evaluate_index(
    Model *m, ParticleIndex p,
    DerivativeAccumulator *da) const {
  int val = pred_->get_value(m, p);
  Score *s = get_score(val);
  if (s) {
    return s->Score::evaluate_index(m, p, da);
  } else {
    return 0;
  }
}
#endif

/** Other overloads can be created as needed.*/
template <class Predicate, class Score>
inline PredicateSingletonScore<Predicate, Score> *
create_predicates_singleton_score(Predicate *pred, int val, Score *score) {
  Pointer<PredicateSingletonScore<Predicate, Score> > ret =
      new PredicateSingletonScore<Predicate, Score>(pred);
  ret->set_score(val, score);
  return ret;
}

IMPCORE_END_NAMESPACE

#endif /* IMPCORE_PREDICATES_H */