IMP  2.0.0
The Integrative Modeling Platform
DistanceRestraint.h
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1 /**
2  * \file IMP/core/DistanceRestraint.h
3  * \brief Distance restraint between two particles.
4  *
5  * Copyright 2007-2013 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPCORE_DISTANCE_RESTRAINT_H
10 #define IMPCORE_DISTANCE_RESTRAINT_H
11 
12 #include <IMP/core/core_config.h>
13 #include "DistancePairScore.h"
14 #include "XYZ.h"
15 #include <IMP/generic.h>
16 
17 #include <IMP/Restraint.h>
18 
19 #include <iostream>
20 
21 IMPCORE_BEGIN_NAMESPACE
22 
23 //! Distance restraint between two particles
24 /**
25  \note If the particles are closer than a certain distance, then
26  the contributions to the derivatives are set to 0.
27 
28  \see PairRestraint
29  \see DistancePairScore
30  \see SphereDistancePairScore
31  */
32 class IMPCOREEXPORT DistanceRestraint :
33 #if defined(SWIG) || defined(IMP_DOXYGEN)
34  public Restraint
35 #else
36  public IMP::internal::TupleRestraint<DistancePairScore>
37 #endif
38 {
39 public:
40  //! Create the distance restraint.
41  /** \param[in] score_func Scoring function for the restraint.
42  \param[in] a Pointer to first particle in distance restraint.
43  \param[in] b Pointer to second particle in distance restraint.
44  */
45  DistanceRestraint(UnaryFunction* score_func,
46  Particle *a, Particle *b);
47 
48 #ifdef SWIG
49 protected:
50  double unprotected_evaluate(IMP::DerivativeAccumulator *accum) const;
51  IMP::ModelObjectsTemp do_get_inputs() const;
53 #endif
54 };
55 
56 IMPCORE_END_NAMESPACE
57 
58 #endif /* IMPCORE_DISTANCE_RESTRAINT_H */