ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Thermostat for Langevin dynamics. More...
#include <thermostat.hpp>
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. | |
Thermostat for Langevin dynamics.
Definition at line 134 of file core/thermostat.hpp.
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inline |
Recalculate prefactors.
Needs to be called every time the parameters are changed.
Definition at line 142 of file core/thermostat.hpp.
References gamma, gamma_rotation, pref_friction, pref_noise, pref_noise_rotation, and sigma().
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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 154 of file core/thermostat.hpp.
References gamma.
Referenced by friction_thermo_langevin(), friction_thermo_langevin_rotation(), and recalc_prefactors().
GammaType LangevinThermostat::gamma = Thermostat::gamma_sentinel |
Translational friction coefficient \( \gamma_{\text{trans}} \).
Definition at line 162 of file core/thermostat.hpp.
Referenced by friction_thermo_langevin(), ScriptInterface::Thermostat::Langevin::Langevin(), recalc_prefactors(), and sigma().
GammaType LangevinThermostat::gamma_rotation = Thermostat::gamma_sentinel |
Rotational friction coefficient \( \gamma_{\text{rot}} \).
Definition at line 165 of file core/thermostat.hpp.
Referenced by friction_thermo_langevin_rotation(), ScriptInterface::Thermostat::Langevin::Langevin(), and recalc_prefactors().
GammaType LangevinThermostat::pref_friction = Thermostat::gamma_sentinel |
Prefactor for the friction.
Stores \( \gamma_{\text{trans}} \).
Definition at line 173 of file core/thermostat.hpp.
Referenced by friction_thermo_langevin(), and recalc_prefactors().
GammaType LangevinThermostat::pref_noise = Thermostat::gamma_sentinel |
Prefactor for the translational velocity noise.
Stores \( \sqrt{2 k_B T \gamma_{\text{trans}} / dt} / \sigma_\eta \).
Definition at line 177 of file core/thermostat.hpp.
Referenced by friction_thermo_langevin(), and recalc_prefactors().
GammaType LangevinThermostat::pref_noise_rotation = Thermostat::gamma_sentinel |
Prefactor for the angular velocity noise.
Stores \( \sqrt{2 k_B T \gamma_{\text{rot}} / dt} / \sigma_\eta \).
Definition at line 182 of file core/thermostat.hpp.
Referenced by friction_thermo_langevin_rotation(), and recalc_prefactors().