ESPResSo
Extensible Simulation Package for Research on Soft Matter Systems
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Struct holding all information for one particle. More...
#include <Particle.hpp>
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auto const & | id () const |
auto & | id () |
auto const & | mol_id () const |
auto & | mol_id () |
auto const & | type () const |
auto & | type () |
auto const & | propagation () const |
auto & | propagation () |
bool | operator== (Particle const &rhs) const |
bool | operator!= (Particle const &rhs) const |
auto const & | bonds () const |
auto & | bonds () |
auto const & | pos () const |
auto & | pos () |
auto const & | v () const |
auto & | v () |
auto const & | force () const |
auto & | force () |
auto const & | force_and_torque () const |
auto & | force_and_torque () |
bool | is_ghost () const |
void | set_ghost (bool const ghost_flag) |
auto & | pos_at_last_verlet_update () |
auto const & | pos_at_last_verlet_update () const |
auto const & | image_box () const |
auto & | image_box () |
auto const & | lees_edwards_offset () const |
auto & | lees_edwards_offset () |
auto const & | lees_edwards_flag () const |
auto & | lees_edwards_flag () |
auto const & | mass () const |
auto & | mass () |
auto const & | rotation () const |
auto & | rotation () |
bool | can_rotate () const |
bool | can_rotate_around (unsigned int const axis) const |
void | set_can_rotate_around (unsigned int const axis, bool const rot_flag) |
void | set_can_rotate_all_axes () |
void | set_cannot_rotate_all_axes () |
auto const & | quat () const |
auto & | quat () |
auto const & | torque () const |
auto & | torque () |
auto const & | omega () const |
auto & | omega () |
auto const & | ext_torque () const |
auto & | ext_torque () |
auto | calc_director () const |
auto const & | dipm () const |
auto & | dipm () |
auto | calc_dip () const |
auto const & | dip_fld () const |
auto & | dip_fld () |
auto const & | rinertia () const |
auto & | rinertia () |
auto const & | q () const |
auto & | q () |
auto const & | mu_E () const |
auto & | mu_E () |
auto | is_virtual () const |
auto const & | vs_relative () const |
auto & | vs_relative () |
auto const & | gamma () const |
auto & | gamma () |
auto const & | gamma_rot () const |
auto & | gamma_rot () |
auto const & | fixed () const |
auto & | fixed () |
bool | has_fixed_coordinates () const |
bool | is_fixed_along (unsigned int const axis) const |
void | set_fixed_along (int const axis, bool const fixed_flag) |
auto const & | ext_force () const |
auto & | ext_force () |
auto const & | swimming () const |
auto & | swimming () |
auto const & | pos_last_time_step () const |
auto & | pos_last_time_step () |
auto const & | rattle_params () const |
auto & | rattle_params () |
auto const & | rattle_correction () const |
auto & | rattle_correction () |
Utils::compact_vector< int > & | exclusions () |
Utils::compact_vector< int > const & | exclusions () const |
bool | has_exclusion (int pid) const |
Struct holding all information for one particle.
Definition at line 395 of file Particle.hpp.
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Definition at line 429 of file Particle.hpp.
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Definition at line 428 of file Particle.hpp.
Referenced by PairCriteria::BondCriterion::decide(), CollisionDetection::detect_collision_common(), ScriptInterface::Particles::ParticleHandle::do_call_method(), CollisionDetection::BindAtPointOfCollision::handle_collisions(), CollisionDetection::GlueToSurface::handle_collisions(), BondedInteractionsMap::pair_bond_exists_on(), BondBreakage::remove_bond(), BondBreakage::remove_pair_bonds_to(), and vol_cons_parameters().
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Definition at line 495 of file Particle.hpp.
References calc_director(), and dipm().
Referenced by Constraints::HomogeneousMagneticField::add_energy(), DipolarLayerCorrection::add_force_corrections(), calc_slab_dipole(), dipolar_energy_correction(), dipolar_force_corrections(), ParticleObservables::traits< Particle >::dipole_moment(), Constraints::HomogeneousMagneticField::force(), DipolarP3M::pair_energy(), DipolarP3M::pair_force(), and ScriptInterface::Particles::ParticleHandle::ParticleHandle().
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Definition at line 487 of file Particle.hpp.
References ParticlePosition::calc_director().
Referenced by calc_dip(), ParticleObservables::traits< Particle >::director(), and external_force().
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Definition at line 460 of file Particle.hpp.
References ParticleProperties::rotation.
Referenced by brownian_dynamics_rotator(), convert_torque_propagate_omega(), local_rotate_particle_body(), propagate_omega_quat_particle(), rotational_kinetic_energy(), velocity_verlet_rotator_1(), and velocity_verlet_rotator_2().
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Definition at line 461 of file Particle.hpp.
References ParticleProperties::rotation.
Referenced by bd_drag_rot(), bd_drag_vel_rot(), bd_random_walk_rot(), bd_random_walk_vel_rot(), and define_Qdd().
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Definition at line 499 of file Particle.hpp.
References ParticleProperties::dip_fld.
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Definition at line 498 of file Particle.hpp.
References ParticleProperties::dip_fld.
Referenced by ParticleObservables::traits< Particle >::dipole_field(), and ScriptInterface::Particles::ParticleHandle::ParticleHandle().
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Definition at line 494 of file Particle.hpp.
References ParticleProperties::dipm.
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Definition at line 493 of file Particle.hpp.
References ParticleProperties::dipm.
Referenced by DipolarLayerCorrection::add_force_corrections(), calc_dip(), calc_slab_dipole(), count_magnetic_particles(), dipolar_energy_correction(), dipolar_force_corrections(), VerletCriterion< CutoffGetter >::operator()(), DipolarP3M::pair_energy(), DipolarP3M::pair_force(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 574 of file Particle.hpp.
Referenced by add_exclusion(), delete_exclusion(), ScriptInterface::Particles::ParticleHandle::do_call_method(), and do_nonbonded().
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Definition at line 575 of file Particle.hpp.
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Definition at line 555 of file Particle.hpp.
References ParticleProperties::ext_force.
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Definition at line 554 of file Particle.hpp.
References ParticleProperties::ext_force.
Referenced by external_force(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 485 of file Particle.hpp.
References ParticleProperties::ext_torque.
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Definition at line 484 of file Particle.hpp.
References ParticleProperties::ext_torque.
Referenced by external_force(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 540 of file Particle.hpp.
References ParticleProperties::ext_flag.
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Definition at line 539 of file Particle.hpp.
References ParticleProperties::ext_flag.
Referenced by ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 436 of file Particle.hpp.
References ParticleForce::f.
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Definition at line 435 of file Particle.hpp.
References ParticleForce::f.
Referenced by add_bonded_four_body_force(), add_bonded_three_body_force(), add_bonded_two_body_force(), DipolarLayerCorrection::add_force_corrections(), add_non_bonded_pair_force(), add_oif_global_forces(), ElectrostaticLayerCorrection::add_pair_force_corrections(), add_PoQ_force(), add_PQ_force(), bd_drag(), bd_drag_vel(), constraint_stress(), ParticleObservables::traits< Particle >::force(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), velocity_verlet_propagator_1(), and velocity_verlet_propagator_2().
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Definition at line 438 of file Particle.hpp.
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Definition at line 437 of file Particle.hpp.
Referenced by add_non_bonded_pair_force().
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Definition at line 532 of file Particle.hpp.
References ParticleProperties::gamma.
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Definition at line 531 of file Particle.hpp.
References ParticleProperties::gamma.
Referenced by bd_drag(), bd_drag_vel(), bd_random_walk(), friction_thermo_langevin(), LB::lb_coupling_sanity_checks(), lb_handle_particle_anisotropy(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 535 of file Particle.hpp.
References ParticleProperties::gamma_rot.
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Definition at line 534 of file Particle.hpp.
References ParticleProperties::gamma_rot.
Referenced by bd_drag_rot(), bd_drag_vel_rot(), bd_random_walk_rot(), friction_thermo_langevin_rotation(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 576 of file Particle.hpp.
Referenced by ScriptInterface::Particles::ParticleHandle::do_call_method().
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Definition at line 541 of file Particle.hpp.
References ParticleProperties::ext_flag.
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Definition at line 415 of file Particle.hpp.
References ParticleProperties::identity.
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Definition at line 414 of file Particle.hpp.
References ParticleProperties::identity.
Referenced by add_bonded_force(), Constraints::ShapeBasedConstraint::add_energy(), ClusterAnalysis::Cluster::add_particle(), bd_random_walk(), bd_random_walk_rot(), bd_random_walk_vel(), bd_random_walk_vel_rot(), CellStructure::check_particle_index(), PairCriteria::BondCriterion::decide(), CollisionDetection::CollisionDetection::detect_collision(), CollisionDetection::detect_collision_common(), dpd_pair_force(), Constraints::ShapeBasedConstraint::force(), ThermalizedBond::forces(), friction_thermo_langevin(), friction_thermo_langevin_rotation(), get_neighbor_pids(), LB::ParticleCoupling::get_noise_term(), get_reference_particle(), CollisionDetection::BindAtPointOfCollision::handle_collisions(), ParticleObservables::traits< Particle >::id(), LB::lb_coupling_sanity_checks(), operator!=(), operator==(), BondedInteractionsMap::pair_bond_exists_on(), ClusterAnalysis::ClusterStructure::part_of_cluster(), AtomDecomposition::particle_to_cell(), AtomDecomposition::particle_to_cell(), serialize_and_reduce(), LB::CouplingBookkeeping::should_be_coupled(), CellStructure::update_particle_index(), CellStructure::update_particle_index(), and vs_relate_to().
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Definition at line 445 of file Particle.hpp.
References ParticlePosition::i.
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Definition at line 444 of file Particle.hpp.
References ParticlePosition::i.
Referenced by add_oif_global_forces(), OifLocalForcesBond::calc_forces(), calc_oif_mesh(), fold_and_reset(), GatherPos::kernel(), GatherCom::kernel(), LeesEdwards::Push::operator()(), ParticleObservables::traits< Particle >::position(), and serialize_and_reduce().
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Definition at line 542 of file Particle.hpp.
References ParticleProperties::ext_flag.
Referenced by bd_drag(), bd_drag_vel(), bd_random_walk(), bd_random_walk_vel(), velocity_verlet_propagator_1(), and velocity_verlet_propagator_2().
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Definition at line 440 of file Particle.hpp.
References ParticleLocal::ghost.
Referenced by CollisionDetection::add_bind_centers(), CollisionDetection::detect_collision_common(), CellStructure::find_current_cell(), CollisionDetection::BindAtPointOfCollision::handle_collisions(), CollisionDetection::GlueToSurface::handle_collisions(), and LB::CouplingBookkeeping::should_be_coupled().
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Definition at line 518 of file Particle.hpp.
References ParticleProperties::propagation, PropagationMode::ROT_VS_RELATIVE, PropagationMode::TRANS_LB_TRACER, and PropagationMode::TRANS_VS_RELATIVE.
Referenced by add_kinetic_virials(), CollisionDetection::detect_collision_common(), ScriptInterface::Particles::ParticleHandle::do_call_method(), ParticleObservables::traits< Particle >::mass(), FieldCoupling::Coupling::Mass::operator()(), rotational_kinetic_energy(), and translational_kinetic_energy().
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Definition at line 449 of file Particle.hpp.
References ParticleLocal::lees_edwards_flag.
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Definition at line 448 of file Particle.hpp.
References ParticleLocal::lees_edwards_flag.
Referenced by LeesEdwards::Push::operator()(), and ScriptInterface::Particles::ParticleHandle::ParticleHandle().
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Definition at line 447 of file Particle.hpp.
References ParticleLocal::lees_edwards_offset.
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Definition at line 446 of file Particle.hpp.
References ParticleLocal::lees_edwards_offset.
Referenced by LeesEdwards::Push::operator()(), and ScriptInterface::Particles::ParticleHandle::ParticleHandle().
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Definition at line 453 of file Particle.hpp.
References ParticleProperties::mass.
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Definition at line 452 of file Particle.hpp.
References ParticleProperties::mass.
Referenced by add_kinetic_virials(), bd_random_walk_vel(), calculate_positional_correction(), calculate_velocity_correction(), ClusterAnalysis::Cluster::center_of_mass_subcluster(), ThermalizedBond::forces(), GatherCom::kernel(), GatherMass::kernel(), ParticleObservables::traits< Particle >::mass(), FieldCoupling::Coupling::Mass::operator()(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), translational_kinetic_energy(), velocity_verlet_propagator_1(), and velocity_verlet_propagator_2().
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Definition at line 417 of file Particle.hpp.
References ParticleProperties::mol_id.
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Definition at line 416 of file Particle.hpp.
References ParticleProperties::mol_id.
Referenced by Constraints::ShapeBasedConstraint::add_energy(), add_non_bonded_pair_energy(), add_non_bonded_pair_virials(), add_oif_global_forces(), calc_oif_mesh(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 515 of file Particle.hpp.
References ParticleProperties::mu_E.
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Definition at line 514 of file Particle.hpp.
References ParticleProperties::mu_E.
Referenced by lb_drag_force(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 482 of file Particle.hpp.
References ParticleMomentum::omega.
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Definition at line 481 of file Particle.hpp.
References ParticleMomentum::omega.
Referenced by ParticleObservables::traits< Particle >::angular_velocity(), ParticleObservables::traits< Particle >::angular_velocity_body(), brownian_dynamics_rotator(), convert_torque_propagate_omega(), define_Qdd(), friction_thermo_langevin_rotation(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), propagate_omega_quat_particle(), rotational_kinetic_energy(), serialize_and_reduce(), and velocity().
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Definition at line 426 of file Particle.hpp.
References id().
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Definition at line 424 of file Particle.hpp.
References id().
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Definition at line 432 of file Particle.hpp.
References ParticlePosition::p.
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Definition at line 431 of file Particle.hpp.
References ParticlePosition::p.
Referenced by add_bonded_force(), add_bonded_two_body_force(), add_oif_global_forces(), ElectrostaticLayerCorrection::add_pair_force_corrections(), apply_positional_correction(), brownian_dynamics_propagator(), calc_bonded_energy(), calc_bonded_four_body_force(), calc_bonded_three_body_force(), calc_bonded_three_body_pressure_tensor(), calc_bonded_virial_pressure_tensor(), IBMTribend::calc_forces(), OifLocalForcesBond::calc_forces(), calc_oif_mesh(), calculate_positional_correction(), calculate_velocity_correction(), calculate_vs_relate_to_params(), ClusterAnalysis::Cluster::center_of_mass_subcluster(), PairCriteria::DistanceCriterion::decide(), PairCriteria::EnergyCriterion::decide(), dipolar_energy_correction(), dipolar_force_corrections(), dpd_pair_force(), dpd_viscous_stress_local(), fold_and_reset(), get_ibm_particle_position(), CollisionDetection::BindAtPointOfCollision::handle_collisions(), CollisionDetection::GlueToSurface::handle_collisions(), GatherPos::kernel(), GatherCom::kernel(), ClusterAnalysis::Cluster::longest_distance(), LeesEdwards::Push::operator()(), ElectrostaticLayerCorrection::pair_energy_correction(), RegularDecomposition::particle_to_cell(), RegularDecomposition::particle_to_cell(), ParticleObservables::traits< Particle >::position(), ParticleObservables::traits< Particle >::position_folded(), ClusterAnalysis::Cluster::radius_of_gyration_subcluster(), serialize_and_reduce(), setup_PoQ(), setup_PQ(), and velocity_verlet_propagator_1().
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Definition at line 442 of file Particle.hpp.
References ParticleLocal::p_old.
Referenced by fold_and_reset().
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Definition at line 443 of file Particle.hpp.
References ParticleLocal::p_old.
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Definition at line 566 of file Particle.hpp.
References ParticlePosition::p_last_timestep.
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Definition at line 565 of file Particle.hpp.
References ParticlePosition::p_last_timestep.
Referenced by calculate_positional_correction(), and serialize_and_reduce().
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Definition at line 422 of file Particle.hpp.
References ParticleProperties::propagation.
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Definition at line 421 of file Particle.hpp.
References ParticleProperties::propagation.
Referenced by LB::is_tracer(), is_vs_relative_rot(), is_vs_relative_trans(), PropagationPredicate< Predicate >::operator()(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), LB::CouplingBookkeeping::should_be_coupled(), Propagation::should_propagate_with(), and vs_relate_to().
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Definition at line 509 of file Particle.hpp.
References ParticleProperties::q.
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Definition at line 508 of file Particle.hpp.
References ParticleProperties::q.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_virials(), calc_bond_pair_force(), calc_bonded_energy(), calc_total_charge(), ParticleObservables::traits< Particle >::charge(), FieldCoupling::Coupling::Charge::operator()(), VerletCriterion< CutoffGetter >::operator()(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), setup_PoQ(), and setup_PQ().
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Definition at line 478 of file Particle.hpp.
References ParticlePosition::quat.
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Definition at line 477 of file Particle.hpp.
References ParticlePosition::quat.
Referenced by bd_drag_rot(), bd_random_walk_rot(), brownian_dynamics_rotator(), calc_non_bonded_pair_energy(), calc_non_central_force(), calculate_vs_relate_to_params(), connection_vector(), convert_body_to_space(), convert_vector_body_to_space(), convert_vector_space_to_body(), define_Qdd(), local_rotate_particle(), local_rotate_particle_body(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), propagate_omega_quat_particle(), and serialize_and_reduce().
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Definition at line 570 of file Particle.hpp.
References ParticleRattle::correction.
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Definition at line 569 of file Particle.hpp.
References ParticleRattle::correction.
Referenced by serialize_and_reduce().
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Definition at line 568 of file Particle.hpp.
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Definition at line 567 of file Particle.hpp.
Referenced by apply_positional_correction(), apply_velocity_correction(), calculate_positional_correction(), and calculate_velocity_correction().
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Definition at line 503 of file Particle.hpp.
References ParticleProperties::rinertia.
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Definition at line 502 of file Particle.hpp.
References ParticleProperties::rinertia.
Referenced by bd_random_walk_vel_rot(), convert_torque_propagate_omega(), define_Qdd(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), rotational_kinetic_energy(), and serialize_and_reduce().
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Definition at line 459 of file Particle.hpp.
References ParticleProperties::rotation.
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Definition at line 458 of file Particle.hpp.
References ParticleProperties::rotation.
Referenced by bd_drag_rot(), bd_drag_vel_rot(), bd_random_walk_rot(), bd_random_walk_vel_rot(), convert_torque_to_body_frame_apply_fix(), local_rotate_particle_body(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), propagate_omega_quat_particle(), and serialize_and_reduce().
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Definition at line 473 of file Particle.hpp.
References ParticleProperties::rotation.
Referenced by CollisionDetection::BindAtPointOfCollision::handle_collisions().
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Definition at line 465 of file Particle.hpp.
References ParticleProperties::rotation.
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Definition at line 474 of file Particle.hpp.
References ParticleProperties::rotation.
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Definition at line 546 of file Particle.hpp.
References ParticleProperties::ext_flag.
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Definition at line 441 of file Particle.hpp.
References ParticleLocal::ghost.
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Definition at line 562 of file Particle.hpp.
References ParticleProperties::swim.
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Definition at line 561 of file Particle.hpp.
References ParticleProperties::swim.
Referenced by external_force(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 480 of file Particle.hpp.
References ParticleForce::torque.
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Definition at line 479 of file Particle.hpp.
References ParticleForce::torque.
Referenced by DipolarLayerCorrection::add_force_corrections(), bd_drag_rot(), bd_drag_vel_rot(), convert_torque_propagate_omega(), convert_torque_to_body_frame_apply_fix(), define_Qdd(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), and serialize_and_reduce().
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Definition at line 419 of file Particle.hpp.
References ParticleProperties::type.
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Definition at line 418 of file Particle.hpp.
References ParticleProperties::type.
Referenced by Constraints::ShapeBasedConstraint::add_energy(), add_non_bonded_pair_energy(), add_non_bonded_pair_virials(), System::System::calculate_energy(), System::System::calculate_forces(), System::System::calculate_pressure(), PairCriteria::EnergyCriterion::decide(), dpd_viscous_stress_local(), Constraints::ShapeBasedConstraint::force(), CollisionDetection::GlueToSurface::glue_to_surface_criterion(), CollisionDetection::GlueToSurface::handle_collisions(), VerletCriterion< CutoffGetter >::operator()(), HybridDecomposition::particle_to_cell(), HybridDecomposition::particle_to_cell(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), Constraints::ShapeBasedConstraint::set_type(), and Constraints::ShapeBasedConstraint::type().
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Definition at line 434 of file Particle.hpp.
References ParticleMomentum::v.
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Definition at line 433 of file Particle.hpp.
References ParticleMomentum::v.
Referenced by add_kinetic_virials(), apply_positional_correction(), apply_velocity_correction(), brownian_dynamics_propagator(), OifLocalForcesBond::calc_forces(), calculate_velocity_correction(), dpd_pair_force(), dpd_viscous_stress_local(), ThermalizedBond::forces(), friction_thermo_langevin(), lb_drag_force(), LeesEdwards::Push::operator()(), FieldCoupling::Coupling::Viscous::operator()(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), translational_kinetic_energy(), Constraints::ShapeBasedConstraint::velocity(), ParticleObservables::traits< Particle >::velocity(), velocity(), ParticleObservables::traits< Particle >::velocity_body(), velocity_verlet_propagator_1(), and velocity_verlet_propagator_2().
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Definition at line 528 of file Particle.hpp.
References ParticleProperties::vs_relative.
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Definition at line 527 of file Particle.hpp.
References ParticleProperties::vs_relative.
Referenced by connection_vector(), get_reference_particle(), ScriptInterface::Particles::ParticleHandle::ParticleHandle(), serialize_and_reduce(), and vs_relate_to().