IMP  2.0.0
The Integrative Modeling Platform
RepulsiveDistancePairScore.h
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1 /**
2  * \file IMP/isd/RepulsiveDistancePairScore.h
3  * \brief A simple quadric repulsive term between two atoms. Restraint is zero
4  * when the distance equals the sum of the radii plus the shift.
5  *
6  * Copyright 2007-2013 IMP Inventors. All rights reserved.
7  */
8 
9 #ifndef IMPISD_REPULSIVE_DISTANCE_PAIR_SCORE_H
10 #define IMPISD_REPULSIVE_DISTANCE_PAIR_SCORE_H
11 
12 #include <IMP/isd/isd_config.h>
13 #include <IMP/core/XYZR.h>
14 #include <IMP/PairScore.h>
15 #include <IMP/Pointer.h>
16 #include <IMP/generic.h>
17 
18 IMPISD_BEGIN_NAMESPACE
19 
20 //! A repulsive potential on the distance between two atoms
21 /** \see XYZR
22  \see SphereDistancePairScore
23  \see DistancePairScore
24  \see LennardJonesPairScore
25  */
26 class IMPISDEXPORT RepulsiveDistancePairScore : public PairScore
27 {
28  double x0_, k_;
29 public:
30 
31  RepulsiveDistancePairScore(double d0, double k);
32 
33  double get_rest_length() const {
34  return x0_;
35  }
36  double get_stiffness() const {
37  return k_;
38  }
39 
41 };
42 
43 
45 
46 IMPISD_END_NAMESPACE
47 
48 #endif /* IMPISD_REPULSIVE_DISTANCE_PAIR_SCORE_H */