CoulombPairScore.h

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/**
 *  \file IMP/atom/CoulombPairScore.h
 *  \brief Coulomb (electrostatic) score between a pair of particles.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPATOM_COULOMB_PAIR_SCORE_H
#define IMPATOM_COULOMB_PAIR_SCORE_H

#include <IMP/atom/atom_config.h>
#include <IMP/generic.h>
#include <IMP/PairScore.h>
#include <IMP/Pointer.h>
#include <IMP/atom/smoothing_functions.h>
#include <IMP/atom/Charged.h>
#include <IMP/pair_macros.h>

IMPATOM_BEGIN_NAMESPACE

//! Coulomb (electrostatic) score between a pair of particles.
/** The two particles in the pair must be Charged particles.
    The form of the potential is \f[
       \frac{1}{4\pi\epsilon_0\epsilon_r} \frac{q_i q_j}{|r_{ij}|}
    \f] where \f$\epsilon_0\f$ is the permittivity of vacuum,
    \f$\epsilon_r\f$ the relative dielectric (adjustable; 1.0 by default),
    \f$q_i\f$ and \f$q_j\f$ the charges on the two particles,
    and \f$|r_{ij}|\f$ the distance between them.
 */
class IMPATOMEXPORT CoulombPairScore : public PairScore {
  IMP::PointerMember<SmoothingFunction> smoothing_function_;
  double relative_dielectric_;
  double multiplication_factor_;

  void calculate_multiplication_factor();

  double evaluate_index_fast(Model *m,
                             const ParticleIndexPair &p,
                             DerivativeAccumulator *da,
                             const double *charge_array) const;

 public:
  CoulombPairScore(SmoothingFunction *f) : smoothing_function_(f) {
    set_relative_dielectric(1.0);
  }

  void set_relative_dielectric(double relative_dielectric) {
    relative_dielectric_ = relative_dielectric;
    calculate_multiplication_factor();
  }

  double get_relative_dielectric() const { return relative_dielectric_; }

  virtual double evaluate_index(Model *m,
                                const ParticleIndexPair &p,
                                DerivativeAccumulator *da) const override;
  virtual ModelObjectsTemp do_get_inputs(
      Model *m, const ParticleIndexes &pis) const override;
  virtual bool check_indexes(Model *m,
                             const ParticleIndexes &pis) const override;
  IMP_PAIR_SCORE_METHODS_UNCHECKED(CoulombPairScore,
      const double *charge_array = Charged::get_charge_array(m),
      evaluate_index_fast(m, p[i], da, charge_array) );
  IMP_OBJECT_METHODS(CoulombPairScore);
  ;
};

IMP_OBJECTS(CoulombPairScore, CoulombPairScores);

IMPATOM_END_NAMESPACE

#endif /* IMPATOM_COULOMB_PAIR_SCORE_H */