Thermostat for Langevin dynamics. More...

#include <thermostat.hpp>

Inheritance diagram for LangevinThermostat:

Collaboration diagram for LangevinThermostat:

Public Member Functions
void	recalc_prefactors (double kT, double time_step)
	Recalculate prefactors.

Public Member Functions inherited from BaseThermostat
void	rng_initialize (uint32_t const seed)
	Initialize or re-initialize the RNG counter with a seed.

void	rng_increment ()
	Increment the RNG counter.

uint64_t	rng_counter () const
	Get current value of the RNG.

void	set_rng_counter (uint64_t value)

bool	is_seed_required () const
	Is the RNG seed required.

uint32_t	rng_seed () const

Static Public Member Functions
static GammaType	sigma (double kT, double time_step, GammaType const &gamma)
	Calculate the noise prefactor.

Public Attributes
Parameters
GammaType	gamma = Thermostat::gamma_sentinel
	Translational friction coefficient \( \gamma_{\text{trans}} \).

GammaType	gamma_rotation = Thermostat::gamma_sentinel
	Rotational friction coefficient \( \gamma_{\text{rot}} \).

Prefactors
GammaType	pref_friction = Thermostat::gamma_sentinel
	Prefactor for the friction.

GammaType	pref_noise = Thermostat::gamma_sentinel
	Prefactor for the translational velocity noise.

GammaType	pref_noise_rotation = Thermostat::gamma_sentinel
	Prefactor for the angular velocity noise.

Detailed Description

Thermostat for Langevin dynamics.

Definition at line 131 of file core/thermostat.hpp.

Member Function Documentation

◆ recalc_prefactors()

void LangevinThermostat::recalc_prefactors	(	double	kT,
		double	time_step
	)

inline

Recalculate prefactors.

Needs to be called every time the parameters are changed.

Definition at line 139 of file core/thermostat.hpp.

References gamma, gamma_rotation, pref_friction, pref_noise, pref_noise_rotation, and sigma().

◆ sigma()

static GammaType LangevinThermostat::sigma	(	double	kT,
		double	time_step,
		GammaType const &	gamma
	)

inlinestatic

Calculate the noise prefactor.

Evaluates the quantity \( \sqrt{2 k_B T \gamma / dt} / \sigma_\eta \) with \( \sigma_\eta \) the standard deviation of the random uniform process \( \eta(t) \).

Definition at line 151 of file core/thermostat.hpp.

References gamma.

Referenced by friction_thermo_langevin(), friction_thermo_langevin_rotation(), and recalc_prefactors().