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 Particles &pis, Float temperature, unsigned skip_steps)

virtual void	do_show (std::ostream &out) const

void	rescale_velocities () const
	Rescale the velocities now.

void	set_particles (const Particles &pis)
	Set the particles to use.

void	set_skip_steps (unsigned skip_steps)
	Set the number of update calls to skip between rescaling.

void	set_temperature (Float temperature)
	Set the temperature to use.

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%")

Optimizer *	get_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 < VelocityScalingOptimizerState > >	VelocityScalingOptimizerStatesTemp

Related Functions inherited from IMP::kernel::OptimizerState
typedef IMP::base::Vector < IMP::base::WeakPointer < OptimizerState > >	OptimizerStatesTemp

Related Functions inherited from IMP::base::Object
typedef IMP::base::Vector < IMP::base::WeakPointer < Object > >	ObjectsTemp

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< Optimizer >	optimizer_

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.

Friends And Related Function Documentation

typedef IMP::base::Vector<IMP::base::WeakPointer< VelocityScalingOptimizerState > > VelocityScalingOptimizerStatesTemp

Definition at line 62 of file VelocityScalingOptimizerState.h.

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

VelocityScalingOptimizerState.h

Public Member Functions

Related Functions

Additional Inherited Members

Detailed Description

Friends And Related Function Documentation