ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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rattle.hpp File Reference

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

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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()

◆ correct_velocity_shake()

◆ 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
particlesparticle range
ghost_particlesghost particle range

Definition at line 48 of file rattle.cpp.

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