functor_linear_distance_pair_scores_typedefs.h

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/**
 *  \file functor_linear_distance_pair_scores_typedefs.h
 *  \brief Typedefs for the functor scores on the distance between a pair of particles.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPNPCTRANSPORT_FUNCTOR_LINEAR_DISTANCE_PAIR_SCORES_TYPEDEFS_H
#define IMPNPCTRANSPORT_FUNCTOR_LINEAR_DISTANCE_PAIR_SCORES_TYPEDEFS_H

#include "npctransport_config.h"
#include <IMP/showable_macros.h>
#include <IMP/algebra/utility.h>
#include <IMP/score_functor/LinearLowerBound.h>
#include <IMP/score_functor/SphereDistance.h>
#include <IMP/score_functor/DistancePairScore.h>
#include <IMP/score_functor/distance_pair_score_macros.h>

#include <boost/array.hpp>

IMPNPCTRANSPORT_BEGIN_NAMESPACE

//#ifndef SWIG
typedef score_functor::SphereDistance<score_functor::LinearLowerBound>
    LinearSoftSphereScore;
//#endif

//#ifndef SWIG
/**
   A soft linear attractive / repulsive score between two spheres.
   The score is 0 if the spheres are beyond the attractive range.
   Within the attractive range, the score decreases linearly (= attraction)
   with slope k_attr_ until the spheres touch. Once the spheres begin to
   penetrate each other, the score rises linearly with slope k_rep_
   (= repulsion), though it may be negative for small penetration.
*/
class LinearInteraction : public score_functor::LinearLowerBound {
  typedef score_functor::LinearLowerBound P;
  double attr_range_;  // range of attraction between particles
  double k_attr_;      // attraction coefficient
 public:
  LinearInteraction(double krep, double attr_range, double kattr) : P(krep) {
    attr_range_ = attr_range;
    k_attr_ = kattr;
  }
  LinearInteraction() {}
  // depend on get_is_trivially_zero
  template <unsigned int D>
  double get_score(Model *m, const Array<D, ParticleIndex> &pp,
                   double distance) const {
    if (distance < 0) {
      return P::get_score(m, pp, distance) - k_attr_ * attr_range_;
    } else {
      IMP_USAGE_CHECK(distance <= attr_range_, "It is trivially 0.");
      return k_attr_ * (distance - attr_range_);
    }
  }
  template <unsigned int D>
  DerivativePair get_score_and_derivative(
      Model *m, const Array<D, ParticleIndex> &p, double distance) const {
    if (distance < 0) {
      DerivativePair dp = P::get_score_and_derivative(m, p, distance);
      return DerivativePair(dp.first - k_attr_ * attr_range_, dp.second);
    } else {
      return DerivativePair(k_attr_ * (distance - attr_range_), k_attr_);
    }
  }
  template <unsigned int D>
  double get_maximum_range(Model *,
                           const Array<D, ParticleIndex> &) const {
    return attr_range_;
  }
  template <unsigned int D>
  bool get_is_trivially_zero(Model *, const Array<D, ParticleIndex> &,
                             double squared_distance) const {
    return squared_distance > algebra::get_squared(attr_range_);
  }

  IMP_SHOWABLE_INLINE(LinearInteraction,
                      out << "LinearInteraction attr-range " << attr_range_
                      << " attr-k " << k_attr_
                      << " rep-k " << P::get_k() );
};
//#endif

IMP_OBJECTS(LinearInteraction, LinearInteractions);


typedef score_functor::SphereDistance<LinearInteraction> LinearInteractionScore;

IMPNPCTRANSPORT_END_NAMESPACE

#endif /* IMPNPCTRANSPORT_FUNCTOR_LINEAR_DISTANCE_PAIR_SCORES_TYPEDEFS_H */