velocity_verlet_npt.hpp File Reference

#include "config/config.hpp"
#include "ParticleRange.hpp"
#include "PropagationMode.hpp"
#include "PropagationPredicate.hpp"
#include "thermostat.hpp"

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Classes
struct	PropagationPredicateNPT

Namespaces
namespace	System

Typedefs
using	ParticleRangeNPT = ParticleRangeFiltered< PropagationPredicateNPT >

Functions
void	velocity_verlet_npt_step_1 (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
	Special propagator for NpT isotropic.
void	velocity_verlet_npt_step_2 (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step)
	Final integration step of the Velocity Verlet+NpT integrator.

Typedef Documentation

ParticleRangeNPT

using ParticleRangeNPT = ParticleRangeFiltered<PropagationPredicateNPT>

Definition at line 43 of file velocity_verlet_npt.hpp.

Function Documentation

velocity_verlet_npt_step_1()

void velocity_verlet_npt_step_1	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step,
		System::System &	system
	)

Special propagator for NpT isotropic.

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 187 of file velocity_verlet_npt.cpp.

References velocity_verlet_npt_propagate_pos(), and velocity_verlet_npt_propagate_vel().

Referenced by integrator_step_1().

velocity_verlet_npt_step_2()

void velocity_verlet_npt_step_2	(	ParticleRangeNPT const &	particles,
		IsotropicNptThermostat const &	npt_iso,
		double	time_step
	)

Final integration step of the Velocity Verlet+NpT integrator.

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 194 of file velocity_verlet_npt.cpp.

References velocity_verlet_npt_finalize_p_inst(), and velocity_verlet_npt_propagate_vel_final().

Referenced by integrator_step_2().