rattle.cpp File Reference

#include "rattle.hpp"
#include "BoxGeometry.hpp"
#include "Particle.hpp"
#include "ParticleRange.hpp"
#include "bonded_interactions/bonded_interaction_data.hpp"
#include "bonded_interactions/rigid_bond.hpp"
#include "cell_system/CellStructure.hpp"
#include "communication.hpp"
#include "errorhandling.hpp"
#include <boost/mpi/collectives/all_reduce.hpp>
#include <boost/range/algorithm.hpp>
#include <cmath>
#include <functional>
#include <span>
#include <variant>

Include dependency graph for rattle.cpp:

Go to the source code of this file.

Functions
static void	check_convergence (int cnt, char const *const name)
void	save_old_position (const ParticleRange &particles, const ParticleRange &ghost_particles)
	copy current position
static void	init_correction_vector (const ParticleRange &particles, const ParticleRange &ghost_particles)
	reset correction vectors to zero
static bool	calculate_positional_correction (RigidBond const &ia_params, BoxGeometry const &box_geo, Particle &p1, Particle &p2)
	Calculate the positional correction for the particles.
template<typename Kernel >
static bool	compute_correction_vector (CellStructure &cs, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias, Kernel kernel)
	Compute the correction vectors using given kernel.
static void	apply_positional_correction (const ParticleRange &particles)
	Apply positional corrections.
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.
static bool	calculate_velocity_correction (RigidBond const &ia_params, BoxGeometry const &box_geo, Particle &p1, Particle &p2)
	Calculate the velocity correction for the particles.
static void	apply_velocity_correction (ParticleRange const &particles)
	Apply velocity corrections.
void	correct_velocity_shake (CellStructure &cs, BoxGeometry const &box_geo, BondedInteractionsMap const &bonded_ias)
	Correction of current velocities using RATTLE algorithm.

Variables
static constexpr auto	shake_max_iterations = 1000
	Maximal number of iterations before the RATTLE algorithm bails out.

Function Documentation

apply_positional_correction()

static void apply_positional_correction ( const ParticleRange &  particles )

static

Apply positional corrections.

Parameters

particles

particle range

Definition at line 150 of file rattle.cpp.

References Particle::pos(), Particle::rattle_params(), and Particle::v().

Referenced by correct_position_shake().

apply_velocity_correction()

static void apply_velocity_correction ( ParticleRange const &  particles )

static

Apply velocity corrections.

Parameters

particles

particle range

Definition at line 224 of file rattle.cpp.

References Particle::rattle_params(), and Particle::v().

Referenced by correct_velocity_shake().

calculate_positional_correction()

static bool calculate_positional_correction ( RigidBond const &  ia_params, BoxGeometry const &  box_geo, Particle &  p1, Particle &  p2  )

static

Calculate the positional correction for the particles.

Parameters

ia_params	Parameters
box_geo	Box geometry.
p1	First particle.
p2	Second particle.

Returns

True if there was a correction.

Definition at line 90 of file rattle.cpp.

References RigidBond::d2, BoxGeometry::get_mi_vector(), Particle::mass(), RigidBond::p_tol, Particle::pos(), Particle::pos_last_time_step(), and Particle::rattle_params().

Referenced by correct_position_shake().

calculate_velocity_correction()

static bool calculate_velocity_correction ( RigidBond const &  ia_params, BoxGeometry const &  box_geo, Particle &  p1, Particle &  p2  )

static

Calculate the velocity correction for the particles.

Parameters

ia_params	Parameters
box_geo	Box geometry.
p1	First particle.
p2	Second particle.

Returns

True if there was a correction.

Definition at line 198 of file rattle.cpp.

References RigidBond::d2, BoxGeometry::get_mi_vector(), Particle::mass(), Particle::pos(), Particle::rattle_params(), Particle::v(), and RigidBond::v_tol.

Referenced by correct_velocity_shake().

check_convergence()

static void check_convergence ( int  cnt, char const *const  name  )

static

Definition at line 46 of file rattle.cpp.

References runtimeErrorMsg, and shake_max_iterations.

Referenced by correct_position_shake(), and correct_velocity_shake().

compute_correction_vector()

template<typename Kernel >

static bool compute_correction_vector ( CellStructure &  cs, BoxGeometry const &  box_geo, BondedInteractionsMap const &  bonded_ias, Kernel  kernel  )

static

Compute the correction vectors using given kernel.

Parameters

cs	cell structure
box_geo	Box geometry
bonded_ias	Bonded interactions
kernel	kernel function

Returns

True if correction is necessary

Definition at line 123 of file rattle.cpp.

References BondedInteractionsMap::at(), and CellStructure::bond_loop().

Referenced by correct_position_shake(), and correct_velocity_shake().

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 157 of file rattle.cpp.

References apply_positional_correction(), calculate_positional_correction(), check_convergence(), 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, 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 229 of file rattle.cpp.

References apply_velocity_correction(), calculate_velocity_correction(), check_convergence(), 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(), and shake_max_iterations.

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

init_correction_vector()

static void init_correction_vector ( const ParticleRange &  particles, const ParticleRange &  ghost_particles  )

static

reset correction vectors to zero

Parameters

particles	particle range
ghost_particles	ghost particle range

Definition at line 73 of file rattle.cpp.

Referenced by correct_position_shake(), and correct_velocity_shake().

save_old_position()

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

copy current position

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 59 of file rattle.cpp.

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

Variable Documentation

shake_max_iterations

constexpr auto shake_max_iterations = 1000

staticconstexpr

Maximal number of iterations before the RATTLE algorithm bails out.

Definition at line 44 of file rattle.cpp.

Referenced by check_convergence(), correct_position_shake(), and correct_velocity_shake().