IMP  2.0.0
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:

Public Member Functions

 LangevinThermostatOptimizerState (const ParticlesTemp &pis, double temperature, double gamma)
 
virtual void do_show (std::ostream &out) const
 
double get_gamma ()
 
double get_temperature ()
 
void rescale_velocities () const
 Rescale the velocities now.
 
void set_gamma (double gamma)
 
void set_particles (const Particles &pis)
 Set the particles to use.
 
void set_temperature (double temperature)
 
virtual void update ()
 Called when the Optimizer accepts a new conformation.
 
- Public Member Functions inherited from IMP::kernel::OptimizerState
 OptimizerState (std::string name="OptimizerState %1%")
 
Optimizerget_optimizer () const
 
virtual void set_is_optimizing (bool)
 
- Public Member Functions inherited from IMP::base::Object
virtual void clear_caches ()
 
virtual IMP::base::VersionInfo get_version_info () const =0
 Get information about the module and version of the object.
 
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)
 

Related Functions

(Note that these are not member functions.)

typedef IMP::base::Vector
< IMP::base::WeakPointer
< LangevinThermostatOptimizerState > > 
LangevinThermostatOptimizerStatesTemp
 

Additional Inherited Members

- Protected Member Functions inherited from IMP::base::Object
 Object (std::string name)
 Construct an object with the given name. More...
 
- Protected Attributes inherited from IMP::kernel::OptimizerState
UncheckedWeakPointer< Optimizeroptimizer_
 

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.

Friends And Related Function Documentation


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