IMP  2.3.0
The Integrative Modeling Platform
SigmoidRestraintSphere.h
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1 /**
2  * \file IMP/pmi/SigmoidRestraintSphere.h
3  * \brief Simple Sigmoidal score calculated between sphere surfaces.
4  *
5  * Copyright 2007-2014 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPPMI_SIGMOID_RESTRAINT_SPHERE_H
10 #define IMPPMI_SIGMOID_RESTRAINT_SPHERE_H
11 #include "pmi_config.h"
12 #include <IMP/Restraint.h>
13 #include <IMP/kernel/particle_index.h>
14 
15 
16 IMPPMI_BEGIN_NAMESPACE
17 /** Blah blah.
18  */
19 
20 class IMPPMIEXPORT SigmoidRestraintSphere : public Restraint
21 {
22  IMP::kernel::ParticleIndex p1_;
23  IMP::kernel::ParticleIndex p2_;
24  double inflection_;
25  double slope_;
26  double amplitude_;
27  double line_slope_;
28 
29 
30 
31 public:
32 
33 
34  //! Create the restraint.
35  /** Restraints should store the particles they are to act on,
36  preferably in a Singleton or PairContainer as appropriate.
37  */
38 
39  SigmoidRestraintSphere(IMP::kernel::Model *m,
40  IMP::kernel::ParticleIndexAdaptor p1,
41  IMP::kernel::ParticleIndexAdaptor p2,
42  double inflection, double slope,
43  double amplitude, double line_slope_=0,
44  std::string name="SigmoidRestraintSphere%1%");
45 
46  void set_amplitude(double amplitude){amplitude_=amplitude;}
47  void increment_amplitude(double amplitude){amplitude_=amplitude_+amplitude;}
48  double get_amplitude(){return amplitude_;}
49 
50  /** This macro declares the basic needed methods: evaluate and show
51  */
52  virtual double
53  unprotected_evaluate(IMP::kernel::DerivativeAccumulator *accum)
54  const IMP_OVERRIDE;
55  virtual IMP::kernel::ModelObjectsTemp do_get_inputs() const IMP_OVERRIDE;
56  IMP_OBJECT_METHODS(SigmoidRestraintSphere);
57 
58 
59 };
60 
61 IMPPMI_END_NAMESPACE
62 
63 #endif /* IMPPMI_SIGMOID_RESTRAINT_SPHERE_H */
particle_index.h
Various general useful functions for IMP.
IMP::kernel::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition: kernel/DerivativeAccumulator.h:25
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
IMP::kernel::Restraint
A restraint is a term in an IMP ScoringFunction.
Definition: kernel/Restraint.h:52
IMP::kernel::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0
Restraint.h
Import IMP/kernel/Restraint.h in the namespace.
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition: compiler_macros.h:75
IMP::kernel::Model
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:73