ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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#include "config/config.hpp"
#include "Particle.hpp"
#include "random.hpp"
#include "rotation.hpp"
#include "thermostat.hpp"
#include <utils/Vector.hpp>
#include <cmath>
Go to the source code of this file.
Functions | |
Utils::Vector3d | bd_drag (Thermostat::GammaType const &brownian_gamma, Particle const &p, double dt) |
Determine position: viscous drag driven by conservative forces. | |
Utils::Vector3d | bd_drag_vel (Thermostat::GammaType const &brownian_gamma, Particle const &p) |
Set the terminal velocity driven by the conservative forces drag. | |
Utils::Vector3d | bd_random_walk (BrownianThermostat const &brownian, Particle const &p, double dt, double kT) |
Determine the positions: random walk part. | |
Utils::Vector3d | bd_random_walk_vel (BrownianThermostat const &brownian, Particle const &p) |
Determine the velocities: random walk part. | |
Utils::Quaternion< double > | bd_drag_rot (Thermostat::GammaType const &brownian_gamma_rotation, Particle &p, double dt) |
Determine quaternions: viscous drag driven by conservative torques. | |
Utils::Vector3d | bd_drag_vel_rot (Thermostat::GammaType const &brownian_gamma_rotation, Particle const &p) |
Set the terminal angular velocity driven by the conservative torques drag. | |
Utils::Quaternion< double > | bd_random_walk_rot (BrownianThermostat const &brownian, Particle const &p, double dt, double kT) |
Determine the quaternions: random walk part. | |
Utils::Vector3d | bd_random_walk_vel_rot (BrownianThermostat const &brownian, Particle const &p) |
Determine the angular velocities: random walk part. | |
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Determine position: viscous drag driven by conservative forces.
From eq. (14.39) in [36].
[in] | brownian_gamma | Brownian translational gamma |
[in] | p | Particle |
[in] | dt | Time step |
Definition at line 41 of file thermostats/brownian_inline.hpp.
References convert_vector_body_to_space(), convert_vector_space_to_body(), Particle::force(), Particle::gamma(), and Particle::is_fixed_along().
Referenced by brownian_dynamics_propagator().
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Determine quaternions: viscous drag driven by conservative torques.
An analogy of eq. (14.39) in [36].
[in] | brownian_gamma_rotation | Brownian rotational gamma |
[in] | p | Particle |
[in] | dt | Time step |
Definition at line 244 of file thermostats/brownian_inline.hpp.
References Particle::can_rotate_around(), Particle::gamma_rot(), local_rotate_particle_body(), Utils::Vector< T, N >::norm(), Particle::quat(), Particle::rotation(), and Particle::torque().
Referenced by brownian_dynamics_rotator().
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Set the terminal velocity driven by the conservative forces drag.
From eq. (14.34) in [36].
[in] | brownian_gamma | Brownian translational gamma |
[in] | p | Particle |
Definition at line 94 of file thermostats/brownian_inline.hpp.
References convert_vector_body_to_space(), convert_vector_space_to_body(), Particle::force(), Particle::gamma(), Particle::is_fixed_along(), and velocity().
Referenced by brownian_dynamics_propagator().
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Set the terminal angular velocity driven by the conservative torques drag.
An analogy of the 1st term of eq. (14.34) in [36].
[in] | brownian_gamma_rotation | Brownian rotational gamma |
[in] | p | Particle |
Definition at line 283 of file thermostats/brownian_inline.hpp.
References Particle::can_rotate_around(), Particle::gamma_rot(), Particle::rotation(), and Particle::torque().
Referenced by brownian_dynamics_rotator().
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Determine the positions: random walk part.
From eq. (14.37) in [36].
[in] | brownian | Parameters |
[in] | p | Particle |
[in] | dt | Time step |
[in] | kT | Thermal energy |
Definition at line 150 of file thermostats/brownian_inline.hpp.
References convert_vector_body_to_space(), Particle::gamma(), Particle::id(), Particle::is_fixed_along(), BaseThermostat::rng_counter(), BaseThermostat::rng_seed(), BrownianThermostat::sigma(), and BrownianThermostat::sigma_pos.
Referenced by brownian_dynamics_propagator().
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Determine the quaternions: random walk part.
An analogy of eq. (14.37) in [36].
[in] | brownian | Parameters |
[in] | p | Particle |
[in] | dt | Time step |
[in] | kT | Thermal energy |
Definition at line 317 of file thermostats/brownian_inline.hpp.
References Particle::can_rotate_around(), Particle::gamma_rot(), Particle::id(), local_rotate_particle_body(), Utils::Vector< T, N >::norm(), Particle::quat(), BaseThermostat::rng_counter(), BaseThermostat::rng_seed(), Particle::rotation(), BrownianThermostat::sigma(), and BrownianThermostat::sigma_pos_rotation.
Referenced by brownian_dynamics_rotator().
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Determine the velocities: random walk part.
From eq. (10.2.16) in [34].
[in] | brownian | Parameters |
[in] | p | Particle |
Definition at line 215 of file thermostats/brownian_inline.hpp.
References Particle::id(), Particle::is_fixed_along(), Particle::mass(), BaseThermostat::rng_counter(), BaseThermostat::rng_seed(), BrownianThermostat::sigma_vel, and velocity().
Referenced by brownian_dynamics_propagator().
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Determine the angular velocities: random walk part.
An analogy of eq. (10.2.16) in [34].
[in] | brownian | Parameters |
[in] | p | Particle |
Definition at line 364 of file thermostats/brownian_inline.hpp.
References Particle::can_rotate_around(), Particle::id(), Particle::rinertia(), BaseThermostat::rng_counter(), BaseThermostat::rng_seed(), Particle::rotation(), and BrownianThermostat::sigma_vel_rotation.
Referenced by brownian_dynamics_rotator().