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IMP Reference Guide  2.20.0
The Integrative Modeling Platform
SitesGeometry.h
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1 /**
2  * \file SitesGeometry.h
3  * \brief Geometry of sites on particle surfaces
4  *
5  * Copyright 2007-2022 IMP Inventors. All rights reserved.
6  */
7 
8 #ifndef IMPNPCTRANSPORT_SITES_GEOMETRY_H
9 #define IMPNPCTRANSPORT_SITES_GEOMETRY_H
10 
11 #include "npctransport_config.h"
12 #include <IMP/Pointer.h>
13 #include <IMP/core/XYZR.h>
14 #include <IMP/core/Typed.h>
16 #include <IMP/generic.h>
18 #include <IMP/algebra/Sphere3D.h>
19 #include <IMP/atom/estimates.h>
20 #include <boost/unordered_set.hpp>
21 #include "internal/sites.h"
22 
23 #include <boost/array.hpp>
24 
25 IMPNPCTRANSPORT_BEGIN_NAMESPACE
26 
27 
28 /** Show the sites. */
29 class IMPNPCTRANSPORTEXPORT SitesGeometry : public core::XYZRGeometry {
30  algebra::Sphere3Ds sites_;
31 
32  public:
34  : core::XYZRGeometry(p), sites_(sites) {}
35  virtual IMP::display::Geometries get_components() const override;
37 };
38 
39 /** Show the sites. */
40 class IMPNPCTRANSPORTEXPORT TypedSitesGeometry
42  boost::unordered_map<core::ParticleType, algebra::Sphere3Ds> sites_;
43 
44  public:
47  void set_sites(core::ParticleType t, algebra::Sphere3Ds s) {
48  // std::cout << t << " gets " << s.size() << std::endl;
49  sites_[t] = s;
50  }
51  virtual IMP::display::Geometries get_components() const override;
53 };
54 
55 IMPNPCTRANSPORT_END_NAMESPACE
56 
57 #endif /* IMPNPCTRANSPORT_SITES_GEOMETRY_H */
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
A base class for geometry from a set of particles.
A particle with a user-defined type.
Represent an XYZR particle with a sphere.
A nullptr-initialized pointer to an IMP Object.
virtual Geometries get_components() const
Return a set of geometry composing this one.
Class to handle individual particles of a Model object.
Definition: Particle.h:43
Functions to search over vectors.
Simple 3D sphere class.
Decorator for a sphere-like particle.
Estimates of various physical quantities.
Display an IMP::core::XYZR particle as a ball.
Definition: XYZR.h:151
Compile-time generic restraint and constraint support.