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IMP Reference Guide  develop.cb6747d2d1,2024/03/28
The Integrative Modeling Platform
VolumeRestraint.h
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1 /**
2  * \file IMP/core/VolumeRestraint.h
3  * \brief A restraint that prevents spheres from inter-penetrating
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPCORE_VOLUME_RESTRAINT_H
9 #define IMPCORE_VOLUME_RESTRAINT_H
10 
11 #include <IMP/core/core_config.h>
12 #include <IMP/SingletonContainer.h>
13 #include <IMP/Restraint.h>
14 #include <IMP/UnaryFunction.h>
15 
16 IMPCORE_BEGIN_NAMESPACE
17 #if defined(IMP_CORE_USE_IMP_CGAL) || defined(IMP_DOXYGEN)
18 //! A restraint that prevents spheres from inter-penetrating
19 /** \note This restraint does not support derivatives.
20  \note This restraint requires CGAL.*/
21 class IMPCOREEXPORT VolumeRestraint : public Restraint {
24  double volume_;
25 
26  public:
27  VolumeRestraint(UnaryFunction *f, SingletonContainer *sc, double volume);
28 
30  const override;
31  virtual IMP::ModelObjectsTemp do_get_inputs() const override;
33 };
34 #endif
35 
36 IMPCORE_END_NAMESPACE
37 
38 #endif /* IMPCORE_VOLUME_RESTRAINT_H */
A container for Singletons.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Single variable function.
virtual double unprotected_evaluate(DerivativeAccumulator *da) const
Return the unweighted score for the restraint.
A more IMP-like version of the std::vector.
Definition: Vector.h:50
A restraint that prevents spheres from inter-penetrating.
A smart pointer to a ref-counted Object that is a class member.
Definition: Pointer.h:143
A shared container for Singletons.
Abstract base class for all restraints.
Abstract single variable functor class for score functions.
Definition: UnaryFunction.h:27
virtual ModelObjectsTemp do_get_inputs() const =0
Class for adding derivatives from restraints to the model.
A restraint is a term in an IMP ScoringFunction.
Definition: Restraint.h:56