IMP  2.2.0
The Integrative Modeling Platform
VelocityScalingOptimizerState.h
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1 /**
2  * \file IMP/atom/VelocityScalingOptimizerState.h
3  * \brief Maintains temperature during molecular dynamics by velocity scaling.
4  *
5  * Copyright 2007-2014 IMP Inventors. All rights reserved.
6  *
7  */
8 
9 #ifndef IMPATOM_VELOCITY_SCALING_OPTIMIZER_STATE_H
10 #define IMPATOM_VELOCITY_SCALING_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 //! Maintains temperature during molecular dynamics by velocity scaling.
20 /** This OptimizerState, when used with the MolecularDynamics optimizer,
21  implements a simple thermostat by periodically rescaling the velocities.
22  (Note that this results in discontinuous dynamics.)
23  \see MolecularDynamics
24  */
25 class IMPATOMEXPORT VelocityScalingOptimizerState : public OptimizerState {
26  public:
29  double temperature);
30 
31  //! Set the particles to use.
32  void set_particles(const kernel::Particles &pis) { pis_ = pis; }
33 
34  //! Set the temperature to use.
35  void set_temperature(Float temperature) { temperature_ = temperature; }
36 
37  //! Rescale the velocities now
38  void rescale_velocities() const;
39 
41 
42  protected:
43  virtual void do_update(unsigned int call) IMP_OVERRIDE;
44 
45  private:
46  kernel::Particles pis_;
47  Float temperature_;
48  unsigned skip_steps_;
49  unsigned call_number_;
50 
51  //! Keys of the xyz velocities
52  FloatKey vs_[3];
53 };
54 
56 
57 IMPATOM_END_NAMESPACE
58 
59 #endif /* IMPATOM_VELOCITY_SCALING_OPTIMIZER_STATE_H */
Import IMP/kernel/base_types.h in the namespace.
virtual void do_update(unsigned int)
Shared optimizer state that is invoked upon commitment of new coordinates.
Maintains temperature during molecular dynamics by velocity scaling.
void set_particles(const kernel::Particles &pis)
Set the particles to use.
#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.
double Float
Basic floating-point value (could be float, double...)
Definition: base/types.h:20
void set_temperature(Float temperature)
Set the temperature to use.
Import IMP/kernel/OptimizerState.h in the namespace.
Class for storing model, its restraints, constraints, and particles.
Definition: kernel/Model.h:72