npt_inline.hpp File Reference

#include "config/config.hpp"
#include "random.hpp"
#include "thermostat.hpp"
#include <utils/Vector.hpp>
#include <cstddef>

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Functions
template<std::size_t step>
Utils::Vector3d	friction_therm0_nptiso (IsotropicNptThermostat const &npt_iso, Utils::Vector3d const &vel, int p_identity)
	Add velocity-dependent noise and friction for NpT-sims to the particle's velocity.
double	friction_thermV_nptiso (IsotropicNptThermostat const &npt_iso, double p_diff)
	Add p_diff-dependent noise and friction for NpT-sims to NptIsoParameters::p_diff.

Function Documentation

friction_therm0_nptiso()

template<std::size_t step>

Utils::Vector3d friction_therm0_nptiso ( IsotropicNptThermostat const &  npt_iso, Utils::Vector3d const &  vel, int  p_identity  )

inline

Add velocity-dependent noise and friction for NpT-sims to the particle's velocity.

Template Parameters

step	Which half time step to integrate (1 or 2)

Parameters

npt_iso	Parameters
vel	particle velocity
p_identity	particle identity

Returns

noise added to the velocity, already rescaled by dt/2 (contained in prefactors)

Definition at line 47 of file npt_inline.hpp.

References NPTISO0_HALF_STEP1, NPTISO0_HALF_STEP2, IsotropicNptThermostat::pref_noise_0, IsotropicNptThermostat::pref_rescale_0, BaseThermostat::rng_counter(), and BaseThermostat::rng_seed().

friction_thermV_nptiso()

double friction_thermV_nptiso ( IsotropicNptThermostat const &  npt_iso, double  p_diff  )

inline

Add p_diff-dependent noise and friction for NpT-sims to NptIsoParameters::p_diff.

Definition at line 64 of file npt_inline.hpp.

References IsotropicNptThermostat::pref_noise_V, IsotropicNptThermostat::pref_rescale_V, BaseThermostat::rng_counter(), and BaseThermostat::rng_seed().

Referenced by velocity_verlet_npt_finalize_p_inst().