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Extensible Simulation Package for Research on Soft Matter Systems
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IsotropicNptThermostat Struct Reference

Thermostat for isotropic NPT dynamics. More...

#include <thermostat.hpp>

+ Inheritance diagram for IsotropicNptThermostat:
+ Collaboration diagram for IsotropicNptThermostat:

Public Member Functions

void recalc_prefactors (double kT, double piston, 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 double sigma (double kT, double gamma, double time_step)
 Calculate the noise prefactor.
 

Public Attributes

Parameters
double gamma0 = 0.
 Friction coefficient of the particles \( \gamma^0 \).
 
double gammav = 0.
 Friction coefficient for the box \( \gamma^V \).
 
Prefactors
double pref_rescale_0 = 0.
 Particle velocity rescaling at half the time step.
 
double pref_noise_0 = 0.
 Particle velocity rescaling noise standard deviation.
 
double pref_rescale_V = 0.
 Volume rescaling at half the time step.
 
double pref_noise_V = 0.
 Volume rescaling noise standard deviation.
 

Detailed Description

Thermostat for isotropic NPT dynamics.

Definition at line 274 of file core/thermostat.hpp.

Member Function Documentation

◆ recalc_prefactors()

void IsotropicNptThermostat::recalc_prefactors ( double  kT,
double  piston,
double  time_step 
)
inline

Recalculate prefactors.

Needs to be called every time the parameters are changed.

Definition at line 282 of file core/thermostat.hpp.

References gamma0, gammav, pref_noise_0, pref_noise_V, pref_rescale_0, pref_rescale_V, and sigma().

◆ sigma()

static double IsotropicNptThermostat::sigma ( double  kT,
double  gamma,
double  time_step 
)
inlinestatic

Calculate the noise prefactor.

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

Definition at line 295 of file core/thermostat.hpp.

Referenced by recalc_prefactors().

Member Data Documentation

◆ gamma0

double IsotropicNptThermostat::gamma0 = 0.

Friction coefficient of the particles \( \gamma^0 \).

Definition at line 304 of file core/thermostat.hpp.

Referenced by ScriptInterface::Thermostat::IsotropicNpt::IsotropicNpt(), and recalc_prefactors().

◆ gammav

double IsotropicNptThermostat::gammav = 0.

Friction coefficient for the box \( \gamma^V \).

Definition at line 306 of file core/thermostat.hpp.

Referenced by ScriptInterface::Thermostat::IsotropicNpt::IsotropicNpt(), and recalc_prefactors().

◆ pref_noise_0

double IsotropicNptThermostat::pref_noise_0 = 0.

Particle velocity rescaling noise standard deviation.

Stores \( \sqrt{k_B T \gamma^{0} dt} / \sigma_\eta \).

Definition at line 317 of file core/thermostat.hpp.

Referenced by friction_therm0_nptiso(), and recalc_prefactors().

◆ pref_noise_V

double IsotropicNptThermostat::pref_noise_V = 0.

Volume rescaling noise standard deviation.

Stores \( \sqrt{k_B T \gamma^{V} dt} / \sigma_\eta \).

Definition at line 325 of file core/thermostat.hpp.

Referenced by friction_thermV_nptiso(), and recalc_prefactors().

◆ pref_rescale_0

double IsotropicNptThermostat::pref_rescale_0 = 0.

Particle velocity rescaling at half the time step.

Stores \( \gamma^{0}\cdot\frac{dt}{2} \).

Definition at line 313 of file core/thermostat.hpp.

Referenced by friction_therm0_nptiso(), and recalc_prefactors().

◆ pref_rescale_V

double IsotropicNptThermostat::pref_rescale_V = 0.

Volume rescaling at half the time step.

Stores \( \frac{\gamma^{V}}{Q}\cdot\frac{dt}{2} \).

Definition at line 321 of file core/thermostat.hpp.

Referenced by friction_thermV_nptiso(), and recalc_prefactors().


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