ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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velocity_verlet_npt.cpp File Reference
#include "config/config.hpp"
#include "velocity_verlet_npt.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "ParticleRange.hpp"
#include "cell_system/CellStructure.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "npt.hpp"
#include "system/System.hpp"
#include "thermostat.hpp"
#include "thermostats/npt_inline.hpp"
#include <utils/Vector.hpp>
#include <utils/math/sqr.hpp>
#include <boost/mpi/collectives.hpp>
#include <cmath>
#include <functional>
+ Include dependency graph for velocity_verlet_npt.cpp:

Go to the source code of this file.

Functions

static void velocity_verlet_npt_propagate_vel_final (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step)
 
static void velocity_verlet_npt_finalize_p_inst (IsotropicNptThermostat const &npt_iso, double time_step)
 Scale and communicate instantaneous NpT pressure.
 
static void velocity_verlet_npt_propagate_pos (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step, System::System &system)
 
static void velocity_verlet_npt_propagate_vel (ParticleRangeNPT const &particles, IsotropicNptThermostat const &npt_iso, double time_step)
 
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.
 

Variables

static constexpr Utils::Vector3i nptgeom_dir {{1, 2, 4}}
 

Function Documentation

◆ velocity_verlet_npt_finalize_p_inst()

◆ velocity_verlet_npt_propagate_pos()

◆ velocity_verlet_npt_propagate_vel()

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

◆ velocity_verlet_npt_propagate_vel_final()

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

◆ 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().

Variable Documentation

◆ nptgeom_dir