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IMP Reference Guide  develop.4390929e3e,2024/11/11
The Integrative Modeling Platform
EzRestraint.h
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1 /**
2  * \file IMP/atom/EzRestraint.h
3  * \brief Ez potential. A statistical scoring function for atom proteins
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPATOM_EZ_RESTRAINT_H
9 #define IMPATOM_EZ_RESTRAINT_H
10 
11 #include <IMP/atom/atom_config.h>
12 #include <IMP/Restraint.h>
13 #include <IMP/Particle.h>
14 #include <IMP/UnaryFunction.h>
15 #include <IMP/base_types.h>
16 #include <string>
17 
18 IMPATOM_BEGIN_NAMESPACE
19 
20 //! Ez Potential restraint
21 /** Ez, a Depth-dependent Potential for Assessing the Energies of
22  Insertion of Amino Acid Side-chains into Membranes.
23  Senes et al. J. Mol. Biol. (2007) 366, 436–448
24  */
25 class IMPATOMEXPORT EzRestraint : public Restraint {
26 
27  ParticleIndexes ps_;
28  UnaryFunctions ufs_;
29  void setup();
30  Floats get_parameters(std::string restype);
31 
32  protected:
33  virtual double unprotected_evaluate(DerivativeAccumulator *da) const
34  override;
35  virtual ModelObjectsTemp do_get_inputs() const override;
36 
37  public:
39 
41 };
42 
43 IMPATOM_END_NAMESPACE
44 
45 #endif /* IMPATOM_EZ_RESTRAINT_H */
Basic types used by IMP.
#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.
Take Decorator, Particle or ParticleIndex.
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:86
Classes to handle individual model particles. (Note that implementation of inline functions is in int...
Ez Potential restraint.
Definition: EzRestraint.h:25
Abstract base class for all restraints.
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