rattle.hpp File Reference

RATTLE algorithm ([4]). More...

#include "config/config.hpp"
#include "BoxGeometry.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "cell_system/CellStructure.hpp"

Include dependency graph for rattle.hpp:

This graph shows which files directly or indirectly include this file:

Go to the source code of this file.

Functions
void	save_old_position (ParticleRange const &particles, ParticleRange const &ghost_particles)
	Transfer the current particle positions from Particle::pos to Particle::pos_last_time_step.
void	correct_position_shake (CellStructure &cs, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias)
	Propagate velocity and position while using SHAKE algorithm for bond constraint.
void	correct_velocity_shake (CellStructure &cs, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias)
	Correction of current velocities using RATTLE algorithm.

Detailed Description

RATTLE algorithm ([4]).

For more information see rattle.cpp.

Definition in file rattle.hpp.

Function Documentation

correct_position_shake()

void correct_position_shake	(	CellStructure &	cs,
		BoxGeometry const &	box_geo,
		BondedInteractionsMap const &	bonded_ias
	)

Propagate velocity and position while using SHAKE algorithm for bond constraint.

Definition at line 146 of file rattle.cpp.

References apply_positional_correction(), calculate_positional_correction(), CellStructure::check_resort_required(), comm_cart, compute_correction_vector(), Cells::DATA_PART_MOMENTUM, Cells::DATA_PART_POSITION, Cells::DATA_PART_PROPERTIES, CellStructure::ghost_particles(), CellStructure::ghosts_reduce_rattle_correction(), CellStructure::ghosts_update(), init_correction_vector(), CellStructure::local_particles(), Cells::RESORT_LOCAL, Cells::RESORT_NONE, runtimeErrorMsg, CellStructure::set_resort_particles(), SHAKE_MAX_ITERATIONS, and CellStructure::update_ghosts_and_resort_particle().

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

correct_velocity_shake()

void correct_velocity_shake	(	CellStructure &	cs,
		BoxGeometry const &	box_geo,
		BondedInteractionsMap const &	bonded_ias
	)

Correction of current velocities using RATTLE algorithm.

Definition at line 224 of file rattle.cpp.

References apply_velocity_correction(), calculate_velocity_correction(), comm_cart, compute_correction_vector(), Cells::DATA_PART_MOMENTUM, Cells::DATA_PART_POSITION, CellStructure::ghost_particles(), CellStructure::ghosts_reduce_rattle_correction(), CellStructure::ghosts_update(), init_correction_vector(), CellStructure::local_particles(), runtimeErrorMsg, and SHAKE_MAX_ITERATIONS.

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

save_old_position()

void save_old_position	(	const ParticleRange &	particles,
		const ParticleRange &	ghost_particles
	)

Transfer the current particle positions from Particle::pos to Particle::pos_last_time_step.

Transfer the current particle positions from Particle::pos to Particle::pos_last_time_step.

Parameters

particles	particle range
ghost_particles	ghost particle range

Definition at line 48 of file rattle.cpp.

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