RepulsiveDistancePairScore.h

Go to the documentation of this file.

/**
 *  \file IMP/isd/RepulsiveDistancePairScore.h
 *  \brief A simple quadric repulsive term between two atoms. Restraint is zero
 *  when the distance equals the sum of the radii plus the shift.
 *
 *  Copyright 2007-2022 IMP Inventors. All rights reserved.
 */

#ifndef IMPISD_REPULSIVE_DISTANCE_PAIR_SCORE_H
#define IMPISD_REPULSIVE_DISTANCE_PAIR_SCORE_H

#include <IMP/isd/isd_config.h>
#include <IMP/core/XYZR.h>
#include <IMP/PairScore.h>
#include <IMP/Pointer.h>
#include <IMP/generic.h>

IMPISD_BEGIN_NAMESPACE

//! A repulsive potential on the distance between two atoms
/** \see XYZR
    \see SphereDistancePairScore
    \see DistancePairScore
    \see LennardJonesTypedPairScore
 */
class IMPISDEXPORT RepulsiveDistancePairScore : public PairScore {
  double x0_, k_;

 public:
  RepulsiveDistancePairScore(double d0, double k);

  double get_rest_length() const { return x0_; }
  double get_stiffness() const { return k_; }

  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;
  IMP_PAIR_SCORE_METHODS(RepulsiveDistancePairScore);
  IMP_OBJECT_METHODS(RepulsiveDistancePairScore);
  ;
};

IMP_OBJECTS(RepulsiveDistancePairScore, RepulsiveDistancePairScores);

IMPISD_END_NAMESPACE

#endif /* IMPISD_REPULSIVE_DISTANCE_PAIR_SCORE_H */