IMP  2.2.1
The Integrative Modeling Platform
LangevinThermostatOptimizerState.h
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1 /**
2  * \file IMP/atom/LangevinThermostatOptimizerState.h
3  * \brief Maintains temperature during molecular dynamics using
4  * a Langevin thermostat.
5  *
6  * Copyright 2007-2014 IMP Inventors. All rights reserved.
7  *
8  */
9 
10 #ifndef IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H
11 #define IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H
12 
13 #include <IMP/atom/atom_config.h>
14 #include <IMP/kernel/Particle.h>
15 #include <IMP/base_types.h>
16 #include <IMP/OptimizerState.h>
17 
18 IMPATOM_BEGIN_NAMESPACE
19 
20 //! Maintains temperature during molecular dynamics.
21 /** The thermostat scales velocities using the algorithm described in
22  G. Bussi and M. Parrinello "Accurate sampling using Langevin dynamics",
23  Phys. Rev. E 75, 056707 (2007)
24  */
25 class IMPATOMEXPORT LangevinThermostatOptimizerState : public OptimizerState {
26  public:
27  LangevinThermostatOptimizerState(Model *m, ParticleIndexesAdaptor pis,
28  double temperature, double gamma);
29 
30  //! Set the particles to use.
31  void set_particles(const kernel::Particles &pis) { pis_ = pis; }
32 
33  double get_temperature() { return temperature_; }
34 
35  double get_gamma() { return gamma_; }
36 
37  void set_temperature(double temperature) { temperature_ = temperature; }
38 
39  void set_gamma(double gamma) { gamma_ = gamma; }
40 
41  //! Rescale the velocities now
42  void rescale_velocities() const;
43 
45 
46  protected:
47  virtual void do_update(unsigned int) IMP_OVERRIDE;
48 
49  private:
50  kernel::Particles pis_;
51  double temperature_;
52  double gamma_;
53 
54  //! Keys of the xyz velocities
55  FloatKey vs_[3];
56 };
57 
60 
61 IMPATOM_END_NAMESPACE
62 
63 #endif /* IMPATOM_LANGEVIN_THERMOSTAT_OPTIMIZER_STATE_H */
Maintains temperature during molecular dynamics.
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.
#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