velocity_verlet_npt.hpp File Reference

#include "config/config.hpp"
#include "ParticleRange.hpp"
#include "PropagationMode.hpp"
#include "PropagationPredicate.hpp"
#include "npt.hpp"
#include "system/System.hpp"
#include "thermostat.hpp"
#include <utils/math/sqr.hpp>

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Classes
struct	PropagationPredicateNPT

Namespaces
namespace	System

Typedefs
using	ParticleRangeNPT = ParticleRangeFiltered< PropagationPredicateNPT >

Functions
void	velocity_verlet_npt_Andersen_step_1 (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
	Special propagator for NpT isotropic for Andersen method.
void	velocity_verlet_npt_MTK_step_1 (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
	Special propagator for NpT isotropic for MTK approach.
void	velocity_verlet_npt_Andersen_step_2 (ParticleRangeNPT const &particles, double time_step, System::System &system)
	Final integration step of the Velocity Verlet+NpT integrator for Andersen method.
void	velocity_verlet_npt_MTK_step_2 (ParticleRangeNPT const &particles, double time_step, System::System &system)
	Final integration step of the Velocity Verlet+NpT integrator for Andersen method.
void	velocity_verlet_npt_propagate_vel_final (NptIsoParameters const &nptiso, InstantaneousPressure &npt_inst_pressure, ParticleRangeNPT const &particles, double time_step)
	Propagate the particle's velocity.
void	velocity_verlet_npt_propagate_vel (NptIsoParameters const &nptiso, InstantaneousPressure &npt_inst_pressure, ParticleRangeNPT const &particles, double time_step)
	Propagate the particle's velocity.

Typedef Documentation

ParticleRangeNPT

using ParticleRangeNPT = ParticleRangeFiltered<PropagationPredicateNPT>

Definition at line 47 of file velocity_verlet_npt.hpp.

Function Documentation

velocity_verlet_npt_Andersen_step_1()

void velocity_verlet_npt_Andersen_step_1	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step,
		System::System &	system
	)

Special propagator for NpT isotropic for Andersen method.

Propagate the velocities and positions. Integration steps before force calculation of the Velocity Verlet integrator:

\[ v(t+0.5 \Delta t) = v(t) + 0.5 \Delta t \cdot F(t)/m \]

\[ x(t+\Delta t) = x(t) + \Delta t \cdot v(t+0.5 \Delta t) \]

Propagate pressure, box_length (2 times) and positions, rescale positions and velocities and check Verlet list criterion (only NpT).

Definition at line 211 of file velocity_verlet_npt_Andersen.cpp.

References stream, velocity_verlet_npt_propagate_AVOVA_And(), and velocity_verlet_npt_propagate_vel().

Referenced by integrator_step_1().

velocity_verlet_npt_Andersen_step_2()

void velocity_verlet_npt_Andersen_step_2	(	ParticleRangeNPT const &	particles,
		double	time_step,
		System::System &	system
	)

Final integration step of the Velocity Verlet+NpT integrator for Andersen method.

Finalize instantaneous pressure calculation:

\[ v(t+\Delta t) = v(t+0.5 \Delta t) + 0.5 \Delta t \cdot F(t+\Delta t)/m \]

Definition at line 223 of file velocity_verlet_npt_Andersen.cpp.

References stream, velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_vel_final().

Referenced by integrator_step_2().

velocity_verlet_npt_MTK_step_1()

void velocity_verlet_npt_MTK_step_1	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step,
		System::System &	system
	)

Special propagator for NpT isotropic for MTK approach.

Definition at line 221 of file velocity_verlet_npt_MTK.cpp.

References stream, velocity_verlet_npt_propagate_AVOVA_MTK(), velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_vel(), and velocity_verlet_npt_propagate_vel_MTK().

Referenced by integrator_step_1().

velocity_verlet_npt_MTK_step_2()

void velocity_verlet_npt_MTK_step_2	(	ParticleRangeNPT const &	particles,
		double	time_step,
		System::System &	system
	)

Final integration step of the Velocity Verlet+NpT integrator for Andersen method.

Definition at line 234 of file velocity_verlet_npt_MTK.cpp.

References stream, velocity_verlet_npt_propagate_p_eps(), velocity_verlet_npt_propagate_vel(), and velocity_verlet_npt_propagate_vel_MTK().

Referenced by integrator_step_2().

velocity_verlet_npt_propagate_vel()

void velocity_verlet_npt_propagate_vel ( NptIsoParameters const &  nptiso, InstantaneousPressure &  npt_inst_pressure, ParticleRangeNPT const &  particles, double  time_step  )

inline

Propagate the particle's velocity.

\( v(t+0.5*dt) = v(t) + 0.5*dt * a(t) \)

Definition at line 109 of file velocity_verlet_npt.hpp.

References NptIsoParameters::geometry, NptIsoParameters::nptgeom_dir, InstantaneousPressure::p_vel, Utils::sqr(), and stream.

Referenced by velocity_verlet_npt_Andersen_step_1(), velocity_verlet_npt_MTK_step_1(), and velocity_verlet_npt_MTK_step_2().

velocity_verlet_npt_propagate_vel_final()

void velocity_verlet_npt_propagate_vel_final ( NptIsoParameters const &  nptiso, InstantaneousPressure &  npt_inst_pressure, ParticleRangeNPT const &  particles, double  time_step  )

inline

Propagate the particle's velocity.

\( v(t+dt) = v(t+0.5*dt) + 0.5*dt * a(t+dt) \)

Definition at line 88 of file velocity_verlet_npt.hpp.

References NptIsoParameters::geometry, NptIsoParameters::nptgeom_dir, InstantaneousPressure::p_vel, Utils::sqr(), and stream.

Referenced by velocity_verlet_npt_Andersen_step_2().