integrate.cpp File Reference

Molecular dynamics integrator. More...

#include "integrate.hpp"
#include "integrators/Propagation.hpp"
#include "integrators/brownian_inline.hpp"
#include "integrators/steepest_descent.hpp"
#include "integrators/stokesian_dynamics_inline.hpp"
#include "integrators/velocity_verlet_inline.hpp"
#include "integrators/velocity_verlet_npt.hpp"
#include "BoxGeometry.hpp"
#include "ParticleRange.hpp"
#include "PropagationMode.hpp"
#include "accumulators/AutoUpdateAccumulators.hpp"
#include "bond_breakage/bond_breakage.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "cell_system/CellStructure.hpp"
#include "cells.hpp"
#include "collision_detection/CollisionDetection.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include "forces.hpp"
#include "lb/particle_coupling.hpp"
#include "lb/utils.hpp"
#include "lees_edwards/lees_edwards.hpp"
#include "nonbonded_interactions/nonbonded_interaction_data.hpp"
#include "npt.hpp"
#include "rattle.hpp"
#include "rotation.hpp"
#include "signalhandling.hpp"
#include "system/System.hpp"
#include "thermostat.hpp"
#include "thermostats/langevin_inline.hpp"
#include "virtual_sites/lb_tracers.hpp"
#include "virtual_sites/relative.hpp"
#include <boost/mpi/collectives/all_reduce.hpp>
#include <caliper/cali.h>
#include <callgrind.h>
#include <algorithm>
#include <cassert>
#include <cmath>
#include <csignal>
#include <functional>
#include <limits>
#include <stdexcept>
#include <string>
#include <utility>

Include dependency graph for integrate.cpp:

Go to the source code of this file.

Namespaces
namespace	anonymous_namespace{integrate.cpp}
namespace	LeesEdwards

Functions
void	walberla_tau_sanity_checks (std::string method, double tau, double time_step)
void	walberla_agrid_sanity_checks (std::string method, Utils::Vector3d const &geo_left, Utils::Vector3d const &geo_right, Utils::Vector3d const &lattice_left, Utils::Vector3d const &lattice_right, double agrid)
static void	resort_particles_if_needed (System::System &system)
static bool	integrator_step_1 (ParticleRange const &particles, Propagation const &propagation, System::System &system, double time_step)
	Calls the hook for propagation kernels before the force calculation.
static void	integrator_step_2 (ParticleRange const &particles, Propagation const &propagation, Thermostat::Thermostat const &thermostat, double time_step)

Variables
volatile std::sig_atomic_t	anonymous_namespace{integrate.cpp}::ctrl_C = 0

Detailed Description

Molecular dynamics integrator.

For more information about the integrator see integrate.hpp.

Definition in file integrate.cpp.

Function Documentation

integrator_step_1()

static bool integrator_step_1 ( ParticleRange const &  particles, Propagation const &  propagation, System::System &  system, double  time_step  )

static

Calls the hook for propagation kernels before the force calculation.

Returns

whether or not to stop the integration loop early.

Definition at line 337 of file integrate.cpp.

References brownian_dynamics_propagator(), brownian_dynamics_rotator(), Propagation::default_propagation, ParticleRange::filter(), INTEG_METHOD_STEEPEST_DESCENT, Propagation::integ_switch, PropagationMode::ROT_BROWNIAN, PropagationMode::ROT_EULER, PropagationMode::ROT_LANGEVIN, Propagation::should_propagate_with(), steepest_descent_step(), stokesian_dynamics_step_1(), System::System::thermostat, PropagationMode::TRANS_BROWNIAN, PropagationMode::TRANS_LANGEVIN, PropagationMode::TRANS_LANGEVIN_NPT, PropagationMode::TRANS_LB_MOMENTUM_EXCHANGE, PropagationMode::TRANS_NEWTON, PropagationMode::TRANS_STOKESIAN, Propagation::used_propagations, velocity_verlet_npt_step_1(), velocity_verlet_propagator_1(), and velocity_verlet_rotator_1().

Referenced by System::System::integrate().

integrator_step_2()

static void integrator_step_2 ( ParticleRange const &  particles, Propagation const &  propagation, Thermostat::Thermostat const &  thermostat, double  time_step  )

static

Definition at line 396 of file integrate.cpp.

References Propagation::default_propagation, ParticleRange::filter(), INTEG_METHOD_STEEPEST_DESCENT, Propagation::integ_switch, Thermostat::Thermostat::npt_iso, PropagationMode::ROT_EULER, PropagationMode::ROT_LANGEVIN, Propagation::should_propagate_with(), PropagationMode::TRANS_LANGEVIN, PropagationMode::TRANS_LANGEVIN_NPT, PropagationMode::TRANS_LB_MOMENTUM_EXCHANGE, PropagationMode::TRANS_NEWTON, Propagation::used_propagations, velocity_verlet_npt_step_2(), velocity_verlet_propagator_2(), and velocity_verlet_rotator_2().

Referenced by System::System::integrate().

resort_particles_if_needed()

static void resort_particles_if_needed ( System::System &  system )

static

Definition at line 305 of file integrate.cpp.

References System::System::box_geo, System::System::cell_structure, Cells::RESORT_LOCAL, and LeesEdwards::verlet_list_offset().

Referenced by System::System::integrate().

walberla_agrid_sanity_checks()

void walberla_agrid_sanity_checks	(	std::string	method,
		Utils::Vector3d const &	geo_left,
		Utils::Vector3d const &	geo_right,
		Utils::Vector3d const &	lattice_left,
		Utils::Vector3d const &	lattice_right,
		double	agrid
	)

Definition at line 282 of file integrate.cpp.

References runtimeErrorMsg, and this_node.

Referenced by EK::EKWalberla::sanity_checks(), and LB::LBWalberla::sanity_checks().

walberla_tau_sanity_checks()

void walberla_tau_sanity_checks	(	std::string	method,
		double	tau,
		double	time_step
	)

Definition at line 262 of file integrate.cpp.

Referenced by EK::EKWalberla::sanity_checks(), LB::LBWalberla::sanity_checks(), EK::EKWalberla::veto_time_step(), and LB::LBWalberla::veto_time_step().