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IMP Reference Guide  2.14.0
The Integrative Modeling Platform
version 2.14.0
DiameterRgyrRestraint.h
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1 /**
2  * \file IMP/spb/DiameterRgyrRestraint.h
3  * \brief Diameter Restraint
4  *
5  * Copyright 2007-2020 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPSPB_DIAMETER_RGYR_RESTRAINT_H
9 #define IMPSPB_DIAMETER_RGYR_RESTRAINT_H
10 
11 #include "IMP/Restraint.h"
12 #include "spb_config.h"
13 #include <IMP/Particle.h>
14 #include <IMP/base_types.h>
15 #include <map>
16 #include <string>
17 
18 IMPSPB_BEGIN_NAMESPACE
19 
20 //! Diameter and radius of gyration Restraint
21 /** Restraint to fix the diameter based on radius of gyration from SAXS
22 
23  */
24 class IMPSPBEXPORT DiameterRgyrRestraint : public Restraint {
25  private:
26  Particles ps_;
27  Float diameter_;
28  Float rgyr_;
29  Float kappa_;
30 
31  public:
32  DiameterRgyrRestraint(Particles ps, Float diameter, Float rgyr, Float kappa);
33 
34  virtual double unprotected_evaluate(IMP::DerivativeAccumulator *accum) const
35  IMP_OVERRIDE;
36  IMP::ModelObjectsTemp do_get_inputs() const;
37 
38  IMP_OBJECT_METHODS(DiameterRgyrRestraint);
39 };
40 
41 IMPSPB_END_NAMESPACE
42 
43 #endif /* IMPSPB_DIAMETER_RGYR_RESTRAINT_H */
base_types.h
Basic types used by IMP.
IMP_OBJECT_METHODS
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
IMP::spb::DiameterRgyrRestraint
Diameter and radius of gyration Restraint.
Definition: DiameterRgyrRestraint.h:24
Particle.h
Classes to handle individual model particles. (Note that implementation of inline functions is in int...
IMP::Float
double Float
Basic floating-point value (could be float, double...)
Definition: types.h:20
Restraint.h
Abstract base class for all restraints.
IMP::ModelObject::do_get_inputs
virtual ModelObjectsTemp do_get_inputs() const =0
IMP_OVERRIDE
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.
Definition: compiler_macros.h:78
IMP::DerivativeAccumulator
Class for adding derivatives from restraints to the model.
Definition: DerivativeAccumulator.h:25
IMP::Restraint
A restraint is a term in an IMP ScoringFunction.
Definition: Restraint.h:54