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IMP Reference Guide  develop.3e83b1f578,2019/10/15
The Integrative Modeling Platform
IMP::atom::LangevinThermostatOptimizerState Class Reference

Maintains temperature during molecular dynamics. More...

#include <IMP/atom/LangevinThermostatOptimizerState.h>

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

Detailed Description

Maintains temperature during molecular dynamics.

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 25 of file LangevinThermostatOptimizerState.h.

Public Member Functions

 LangevinThermostatOptimizerState (Model *m, ParticleIndexesAdaptor pis, double temperature, double gamma)
 
double get_gamma ()
 
double get_temperature ()
 
virtual std::string get_type_name () const
 
virtual ::IMP::VersionInfo get_version_info () const
 Get information about the module and version of the object. More...
 
void rescale_velocities () const
 Rescale the velocities now. More...
 
void set_gamma (double gamma)
 
void set_particles (const Particles &pis)
 Set the particles to use. More...
 
void set_temperature (double temperature)
 
- Public Member Functions inherited from IMP::OptimizerState
 OptimizerState (Model *m, std::string name)
 Constructor. More...
 
unsigned int get_number_of_updates () const
 Return the number of times do_update() has been called. More...
 
Optimizerget_optimizer () const
 
unsigned int get_period () const
 Get the periodicity of this state. More...
 
virtual void reset ()
 Reset counters, as if at the start of an optimize run. More...
 
virtual void set_is_optimizing (bool)
 Called by an Optimizer to signal begin/end of an optimize run. More...
 
void set_number_of_updates (unsigned int n)
 Set the counter of number of times do_update() has been called. More...
 
void set_period (unsigned int p)
 Set the periodicity of this state. More...
 
virtual void update ()
 Called when the Optimizer accepts a new conformation. More...
 
void update_always ()
 Force the state to perform its action now, ignoring the periodicity. More...
 
- Public Member Functions inherited from IMP::ModelObject
 ModelObject (Model *m, std::string name)
 
bool get_has_dependencies () const
 Return whether this object has dependencies computed. More...
 
bool get_has_required_score_states () const
 Return whether score states are computed. More...
 
ModelObjectsTemp get_inputs () const
 
ModelObjectsTemps get_interactions () const
 Get the interacting sets induced by this ModelObject. More...
 
Modelget_model () const
 
ModelObjectsTemp get_outputs () const
 
const ScoreStatesTempget_required_score_states () const
 Get the score states that are ancestors of this in the dependency graph. More...
 
void set_has_dependencies (bool tf)
 Either invalidate the dependencies or ensure they are correct. More...
 
void set_has_required_score_states (bool tf)
 Compute the required score states. More...
 
- Public Member Functions inherited from IMP::Object
virtual void clear_caches ()
 
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::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::ModelObject
virtual ModelObjectsTemps do_get_interactions () const
 
virtual void handle_set_has_required_score_states (bool)
 
- Protected Member Functions inherited from IMP::Object
 Object (std::string name)
 Construct an object with the given name. More...
 
virtual void do_destroy ()
 

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::OptimizerState.

virtual ::IMP::VersionInfo IMP::atom::LangevinThermostatOptimizerState::get_version_info ( ) const
virtual

Get information about the module and version of the object.

Reimplemented from IMP::Object.

Definition at line 44 of file LangevinThermostatOptimizerState.h.

void IMP::atom::LangevinThermostatOptimizerState::rescale_velocities ( ) const

Rescale the velocities now.

void IMP::atom::LangevinThermostatOptimizerState::set_particles ( const Particles pis)

Set the particles to use.

Definition at line 31 of file LangevinThermostatOptimizerState.h.


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