IMP  2.2.1
The Integrative Modeling Platform
RemoveRigidMotionOptimizerState.h
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1 /**
2  * \file IMP/atom/RemoveRigidMotionOptimizerState.h
3  * \brief Remove rigid rotation and translation during molecular dynamics.
4  *
5  * Copyright 2007-2014 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_REMOVE_RIGID_MOTION_OPTIMIZER_STATE_H
10 #define IMPATOM_REMOVE_RIGID_MOTION_OPTIMIZER_STATE_H
11 
12 #include <IMP/atom/atom_config.h>
13 #include <IMP/kernel/Particle.h>
14 #include <IMP/base_types.h>
15 #include <IMP/OptimizerState.h>
16 
17 IMPATOM_BEGIN_NAMESPACE
18 
19 //! Removes rigid translation and rotation from the particles.
20 class IMPATOMEXPORT RemoveRigidMotionOptimizerState : public OptimizerState {
21  public:
24 
25  //! Set the particles to use.
26  void set_particles(const kernel::Particles &pis) { pis_ = pis; }
27 
28  //! Remove rigid motion now
29  void remove_rigid_motion() const;
30 
32 
33  protected:
34  virtual void do_update(unsigned int call) IMP_OVERRIDE;
35 
36  private:
37  void remove_linear() const;
38  void remove_angular() const;
39  kernel::Particles pis_;
40 
41  //! Keys of the xyz velocities
42  FloatKey vs_[3];
43 };
44 
46 
47 IMPATOM_END_NAMESPACE
48 
49 #endif /* IMPATOM_REMOVE_RIGID_MOTION_OPTIMIZER_STATE_H */
Import IMP/kernel/base_types.h in the namespace.
virtual void do_update(unsigned int)
void set_particles(const kernel::Particles &pis)
Set the particles to use.
Shared optimizer state that is invoked upon commitment of new coordinates.
Removes rigid translation and rotation from the particles.
#define IMP_OBJECT_METHODS(Name)
Define the basic things needed by any Object.
Classes to handle individual model particles.
#define IMP_OBJECTS(Name, PluralName)
Define the types for storing sets of objects.
Import IMP/kernel/OptimizerState.h in the namespace.
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:72