IMP Reference Guide  2.7.0 The Integrative Modeling Platform
core/RigidBodyMover.h
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1 /**
2  * \file IMP/core/RigidBodyMover.h
3  * \brief A mover that transforms a rigid body
4  *
6  *
7  */
8
9 #ifndef IMPCORE_RIGID_BODY_MOVER_H
10 #define IMPCORE_RIGID_BODY_MOVER_H
11
12 #include <IMP/core/core_config.h>
13 #include "MonteCarlo.h"
14 #include "MonteCarloMover.h"
15 #include <IMP/algebra/Vector3D.h>
17 #include <IMP/SingletonContainer.h>
18 #include <IMP/core/rigid_bodies.h>
19 IMPCORE_BEGIN_NAMESPACE
20
21 //! Modify the transformation of a rigid body
22 /** The transformation of the rigid body is moved in two ways -
23  the translation is moved with a ball of given size, and the
24  rotation changed up to a given maximum angle. In both cases
25  the probability distribution is uniform over the ball.
26  \see MonteCarlo
27  */
28 class IMPCOREEXPORT RigidBodyMover : public MonteCarloMover {
29  algebra::Transformation3D last_transformation_;
30  Float max_translation_;
31  Float max_angle_;
32  ParticleIndex pi_;
33
34  public:
35  //! Constructor. The given rigid body is rotated and translated.
36  /** \param[in] m the Model
37  \param[in] pi particle index of the rigid body
38  \param[in] max_translation maximum translation during a step
39  \param[in] max_rotation maximum rotation angle in radians
40  */
42  Float max_translation, Float max_rotation);
43
44 #ifndef IMP_DOXYGEN
45  IMPCORE_DEPRECATED_METHOD_DECL(2.7)
46  RigidBodyMover(RigidBody d, Float max_translation, Float max_rotation);
47 #endif
48
49  void set_maximum_translation(Float mt) {
50  IMP_USAGE_CHECK(mt > 0, "Max translation must be positive");
51  max_translation_ = mt;
52  }
53
54  void set_maximum_rotation(Float mr) {
55  IMP_USAGE_CHECK(mr > 0, "Max rotation must be positive");
56  max_angle_ = mr;
57  }
58
59  Float get_maximum_translation() const { return max_translation_; }
60
61  Float get_maximum_rotation() const { return max_angle_; }
62
63  protected:
66  virtual void do_reject() IMP_OVERRIDE;
68 };
69
70 IMPCORE_END_NAMESPACE
71
72 #endif /* IMPCORE_RIGID_BODY_MOVER_H */
Simple 3D transformation class.
A container for Singletons.
Simple Monte Carlo optimizer.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Definition: object_macros.h:25
Modify the transformation of a rigid body.
virtual void do_reject()=0
Implement reset_proposed_move()
Return value of the MonteCarloMover::propose() function.
A more IMP-like version of the std::vector.
Definition: Vector.h:39
Class for storing model, its restraints, constraints, and particles.
Definition: Model.h:72
A base class for classes which perturb particles.
functionality for defining rigid bodies
The base class for movers for Monte Carlo optimization.
virtual MonteCarloMoverResult do_propose()=0
Implement propose_move()
Simple 3D transformation class.
double Float
Basic floating-point value (could be float, double...)
Definition: types.h:20
Simple 3D vector class.
#define IMP_USAGE_CHECK(expr, message)
A runtime test for incorrect usage of a class or method.
Definition: check_macros.h:168
A decorator for a rigid body.
Definition: rigid_bodies.h:75
virtual ModelObjectsTemp do_get_inputs() const =0
#define IMP_OVERRIDE
Cause a compile error if this method does not override a parent method.