IMP  2.1.0
The Integrative Modeling Platform
Public Member Functions | Protected Member Functions | List of all members
IMP::atom::LangevinThermostatOptimizerState Class Reference

Maintains temperature during molecular dynamics. More...

#include <IMP/atom/LangevinThermostatOptimizerState.h>

+ Inheritance diagram for IMP::atom::LangevinThermostatOptimizerState:

Public Member Functions

 LangevinThermostatOptimizerState (const kernel::ParticlesTemp &pis, double temperature, double gamma)
 
 LangevinThermostatOptimizerState (Model *m, ParticleIndexesAdaptor pis, double temperature, double gamma)
 
double get_gamma ()
 
double get_temperature ()
 
virtual std::string get_type_name () const
 
virtual ::IMP::base::VersionInfo get_version_info () const
 Get information about the module and version of the object.
 
void rescale_velocities () const
 Rescale the velocities now.
 
void set_gamma (double gamma)
 
void set_particles (const kernel::Particles &pis)
 Set the particles to use.
 
void set_temperature (double temperature)
 
- Public Member Functions inherited from IMP::kernel::OptimizerState
 OptimizerState (kernel::Model *m, std::string name)
 
 OptimizerState (std::string name="OptimizerState %1%")
 
unsigned int get_number_of_updates () const
 Return the number of times update has been called.
 
Optimizer * get_optimizer () const
 
unsigned int get_period () const
 
virtual void reset ()
 
virtual void set_is_optimizing (bool)
 
void set_number_of_updates (unsigned int n)
 Set the counter.
 
void set_period (unsigned int p)
 
virtual void update ()
 Called when the Optimizer accepts a new conformation. More...
 
void update_always ()
 
- Public Member Functions inherited from IMP::kernel::ModelObject
 ModelObject (kernel::Model *m, std::string name)
 
 ModelObject (std::string name)
 
virtual void do_set_model (kernel::Model *)
 
bool get_has_dependencies () const
 Return whether this object has dependencies computed.
 
bool get_has_required_score_states () const
 
ModelObjectsTemp get_inputs () const
 
ModelObjectsTemps get_interactions () const
 
bool get_is_part_of_model () const
 
Model * get_model () const
 
ModelObjectsTemp get_outputs () const
 
const ScoreStatesTemp & get_required_score_states () const
 
void set_has_dependencies (bool tf)
 
void set_has_required_score_states (bool tf)
 
virtual void set_model (kernel::Model *m)
 
- Public Member Functions inherited from IMP::base::Object
virtual void clear_caches ()
 
virtual void do_destroy ()
 
CheckLevel get_check_level () const
 
LogLevel get_log_level () const
 
void set_check_level (CheckLevel l)
 
void set_log_level (LogLevel l)
 Set the logging level used in this object. More...
 
void set_was_used (bool tf) const
 
void show (std::ostream &out=std::cout) const
 
const std::string & get_name () const
 
void set_name (std::string name)
 

Protected Member Functions

virtual void do_update (unsigned int)
 
- Protected Member Functions inherited from IMP::kernel::OptimizerState
virtual ModelObjectsTemp do_get_inputs () const
 
virtual ModelObjectsTemp do_get_outputs () const
 
virtual void do_set_is_optimizing (bool)
 
- Protected Member Functions inherited from IMP::kernel::ModelObject
virtual ModelObjectsTemps do_get_interactions () const
 
virtual void handle_set_has_required_score_states (bool)
 
- Protected Member Functions inherited from IMP::base::Object
 Object (std::string name)
 Construct an object with the given name. More...
 
 Object ()
 

Detailed Description

The thermostat scales velocities using the algorithm described in G. Bussi and M. Parrinello "Accurate sampling using Langevin dynamics", Phys. Rev. E 75, 056707 (2007)

Definition at line 26 of file LangevinThermostatOptimizerState.h.

Constructor & Destructor Documentation

IMP::atom::LangevinThermostatOptimizerState::LangevinThermostatOptimizerState ( const kernel::ParticlesTemp &  pis,
double  temperature,
double  gamma 
)
Deprecated:
As of IMP release 2.1. See the IMP Deprecation Policy for more information about deprecation in IMP. Use constructor that takes indexes.

Member Function Documentation

virtual void IMP::atom::LangevinThermostatOptimizerState::do_update ( unsigned int  )
protectedvirtual

This method is called every get_period() update calls. The number of times this method has been called since the last reset or start of the optimization run is passed.

Reimplemented from IMP::kernel::OptimizerState.

The documentation for this class was generated from the following file: