IMP logo
IMP Reference Guide  develop.8b7eb21230,2024/06/24
The Integrative Modeling Platform
SphericalIndentSurfaceDepthPairScore.h
Go to the documentation of this file.
1 /**
2  * \file IMP/npc/SphericalIndentSurfaceDepthPairScore.h
3  * \brief A Score on the distance between a particle and the surface of a spherical indent in a plane.
4  *
5  * Copyright 2007-2018 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPNPC_SPHERICAL_INDENT_SURFACE_DEPTH_PAIR_SCORE_H
9 #define IMPNPC_SPHERICAL_INDENT_SURFACE_DEPTH_PAIR_SCORE_H
10 
11 #include "npc_config.h"
13 #include <IMP/core/XYZ.h>
14 #include <IMP/PairScore.h>
15 #include <IMP/pair_macros.h>
16 #include <IMP/UnaryFunction.h>
17 #include <IMP/Pointer.h>
18 
19 IMPNPC_BEGIN_NAMESPACE
20 
21 //! Applies a harmonic excluded volume restraint between a SlabWithSphericalIndent object
22 //! and another Particle
23 /** The source code is as follows:
24  \include SphericalIndentSurfaceDepthPairScore.h
25  \include SphericalIndentSurfaceDepthPairScore.cpp
26 */
27 class IMPNPCEXPORT SphericalIndentSurfaceDepthPairScore : public PairScore {
28 double k_;
29 
30 //private:
31 //inline double get_surface_distance(algebra::Vector3D* out_translation) const;
32 
33 public:
34 //! Constructs a horizontal slab with a toroidal pore,
35 //! centered at the z=0 plane
36 /**
37  Constructs a score over a horizontal slab with a spherical indent
38 
39  @param k the slab repulsive force constant in kcal/mol/A
40 */
42 virtual double evaluate_index(Model *m,
43  const ParticleIndexPair &p,
44  DerivativeAccumulator *da) const override;
45 
47  Model *m, const ParticleIndexes &pis) const override;
48 
51 };
52 
54 
55 IMPNPC_END_NAMESPACE
56 
57 #endif /* IMPNPC_SPHERICAL_INDENT_SURFACE_DEPTH_PAIR_SCORE_H */
Abstract class for scoring object(s) of type ParticleIndexPair.
Definition: PairScore.h:44
Macros for various classes.
#define IMP_PAIR_SCORE_METHODS(Name)
Definition: pair_macros.h:25
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Single variable function.
A more IMP-like version of the std::vector.
Definition: Vector.h:50
Simple XYZ decorator.
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:86
Define PairScore.
virtual ModelObjectsTemp do_get_inputs(Model *m, const ParticleIndexes &pis) const =0
Overload this method to specify the inputs.
A decorator for a particle representing a slab with a spherical cap indent.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing lists of object pointers.
Definition: object_macros.h:44
A nullptr-initialized pointer to an IMP Object.
virtual double evaluate_index(Model *m, const ParticleIndexPair &vt, DerivativeAccumulator *da) const =0
Compute the score and the derivative if needed.
Class for adding derivatives from restraints to the model.