protocols::md::Thermostat Class Reference

#include <thermostat.hh>

Public Member Functions
	Thermostat (core::Real const &temperature0, core::Size const ndof)
	Thermostat (core::Real const &temperature0, core::Real const &tau, core::Size const ndof)
	~Thermostat ()=default
void	rescale (core::optimization::Multivec &vel, core::Real const &dt, core::optimization::Multivec const &mass)
core::Real	get_temperature (core::optimization::Multivec const &vel, core::optimization::Multivec const &mass)
core::Size	nstep_per_update ()

Private Attributes
core::Real	temp0_
core::Real	tau_
core::Size	nstep_per_update_
core::Size	ndof_

Constructor & Destructor Documentation

Thermostat() [1/2]

protocols::md::Thermostat::Thermostat ( core::Real const &  temperature0, core::Size const  ndof  )

inline

References protocols::md::Boltzmann(), ndof_, nstep_per_update_, tau_, and temp0_.

Thermostat() [2/2]

protocols::md::Thermostat::Thermostat ( core::Real const &  temperature0, core::Real const &  tau, core::Size const  ndof  )

inline

References protocols::md::Boltzmann(), ndof_, nstep_per_update_, tau_, and temp0_.

~Thermostat()

protocols::md::Thermostat::~Thermostat ( )

default

Member Function Documentation

get_temperature()

core::Real protocols::md::Thermostat::get_temperature ( core::optimization::Multivec const &  vel, core::optimization::Multivec const &  mass  )

inline

References protocols::md::Boltzmann(), core::pose::mass(), and ndof_.

Referenced by protocols::md::CartesianMD::do_MD(), protocols::md::CartesianMD::initialize_velocity(), and rescale().

nstep_per_update()

core::Size protocols::md::Thermostat::nstep_per_update ( )

inline

References nstep_per_update_.

Referenced by protocols::md::CartesianMD::do_MD().

rescale()

void protocols::md::Thermostat::rescale ( core::optimization::Multivec &  vel, core::Real const &  dt, core::optimization::Multivec const &  mass  )

inline

References protocols::md::Boltzmann(), get_temperature(), protocols::antibody::lambda, core::pose::mass(), tau_, and temp0_.

Referenced by protocols::md::CartesianMD::do_MD().

Member Data Documentation

ndof_

core::Size protocols::md::Thermostat::ndof_

private

Referenced by get_temperature(), and Thermostat().

nstep_per_update_

core::Size protocols::md::Thermostat::nstep_per_update_

private

Referenced by nstep_per_update(), and Thermostat().

tau_

core::Real protocols::md::Thermostat::tau_

private

Referenced by rescale(), and Thermostat().

temp0_

core::Real protocols::md::Thermostat::temp0_

private

Referenced by rescale(), and Thermostat().

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

• src/protocols/md/thermostat.hh