IMP  2.1.0
The Integrative Modeling Platform
IMP::atom::VelocityScalingOptimizerState Class Reference

Maintains temperature during molecular dynamics by velocity scaling. More...

#include <IMP/atom/VelocityScalingOptimizerState.h>

+ Inheritance diagram for IMP::atom::VelocityScalingOptimizerState:

Public Member Functions

 VelocityScalingOptimizerState (const kernel::Particles &pis, Float temperature, unsigned skip_steps)
 
 VelocityScalingOptimizerState (kernel::Model *m, kernel::ParticleIndexesAdaptor pis, double 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_particles (const kernel::Particles &pis)
 Set the particles to use.
 
void set_temperature (Float temperature)
 Set the temperature to use.
 
- 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.
 
Optimizerget_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
 
Modelget_model () const
 
ModelObjectsTemp get_outputs () const
 
const ScoreStatesTempget_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 call)
 
- 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

This OptimizerState, when used with the MolecularDynamics optimizer, implements a simple thermostat by periodically rescaling the velocities. (Note that this results in discontinuous dynamics.)

See Also
MolecularDynamics

Definition at line 26 of file VelocityScalingOptimizerState.h.

Constructor & Destructor Documentation

IMP::atom::VelocityScalingOptimizerState::VelocityScalingOptimizerState ( const kernel::Particles pis,
Float  temperature,
unsigned  skip_steps 
)
Deprecated:
As of IMP release 2.1. See the IMP Deprecation Policy for more information about deprecation in IMP. Use set_period() instead.

Member Function Documentation

virtual void IMP::atom::VelocityScalingOptimizerState::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: