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ESPResSo 3.2.0-167-g2c9ead1-git
Extensible Simulation Package for Soft Matter Research
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ESPResSo 3.2.0-167-g2c9ead1-git
Extensible Simulation Package for Soft Matter Research
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Properties of a particle which are not supposed to change during the integration, but have to be known for all ghosts. More...
#include <particle_data.h>
Data Fields | |
| int | identity |
| unique identifier for the particle. | |
| int | mol_id |
| Molecule identifier. | |
| int | type |
| particle type, used for non bonded interactions. | |
| double | mass |
| particle mass | |
| double | solvation [2 *LB_COMPONENTS] |
| double | rinertia [3] |
| rotational inertia | |
| int | rotation |
| double | q |
| charge. | |
| double | mu_E [3] |
| electrophoretic mobility times E-field: mu_0 * E | |
| double | dipm |
| dipole moment (absolute value) | |
| int | isVirtual |
| is particle virual 0 = real particle else = virual particle | |
| int | vs_relative_to_particle_id |
| In case, the "relative" implementation of virtual sites is enabled, the following properties define, with respect to which real particle a virtual site is placed and in what distance. | |
| double | vs_relative_distance |
| double | adress_weight |
| particles adress weight | |
| double | T |
| double | gamma |
| int | catalyzer_count |
Properties of a particle which are not supposed to change during the integration, but have to be known for all ghosts.
Ghosts are particles which are needed in the interaction calculation, but are just copies of particles stored on different nodes.
Definition at line 74 of file particle_data.h.
particles adress weight
Definition at line 136 of file particle_data.h.
Referenced by add_thermodynamic_force(), adress_update_weights(), adress_wf_particle(), init_ghost_force(), init_local_particle_force(), and init_particle().
Definition at line 145 of file particle_data.h.
Referenced by init_particle(), and integrate_reaction().
| double ParticleProperties::dipm |
dipole moment (absolute value)
Definition at line 114 of file particle_data.h.
Referenced by calc_mu_max(), dawaanr_calculations(), dp3m_add_pair_force(), dp3m_dipole_assign(), init_particle(), mpi_send_dip(), mpi_send_dip_slave(), mpi_send_dipm(), mpi_send_dipm_slave(), mpi_send_quat(), mpi_send_quat_slave(), propagate_omega_quat_particle(), tclcommand_part_parse_print(), and tclprint_to_result_Particle().
| double ParticleProperties::gamma |
Definition at line 141 of file particle_data.h.
Referenced by friction_thermo_langevin(), init_particle(), mpi_set_particle_gamma(), and mpi_set_particle_gamma_slave().
unique identifier for the particle.
Definition at line 76 of file particle_data.h.
Referenced by add_area_global_force(), add_bonded_energy(), add_bonded_force(), add_bonded_virials(), add_buck_pair_force(), add_constraints_energy(), add_constraints_forces(), add_dh_coulomb_pair_force(), add_hat_pair_force(), add_interrf_pair_force(), add_lj_pair_force(), add_ljangle_pair_force(), add_ljcos2_pair_force(), add_ljcos_pair_force(), add_ljgen_pair_force(), add_morse_pair_force(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), add_rf_coulomb_pair_force_no_cutoff(), add_soft_pair_force(), add_three_body_bonded_stress(), add_tunable_slip_pair_force(), add_volume_force(), append_indexed_particle(), auto_exclusion(), build_verlet_lists_and_calc_verlet_ia(), build_verlet_lists_and_calc_verlet_ia_iccp3m(), calc_area_global(), calc_bonded_force(), calc_endangledist_pair_force(), calc_fene_pair_force(), calc_harmonic_pair_force(), calc_overlap_bond_force(), calc_particle_lattice_ia(), calc_stretching_force_pair_force(), calc_subt_lj_pair_force(), calc_tab_bond_force(), calc_three_body_bonded_forces(), calc_volume(), calculate_verlet_energies(), check_particle_consistency(), check_particles(), collectBonds(), compute_pos_corr_vec(), compute_vel_corr_vec(), dd_append_particles(), dd_exchange_and_sort_particles(), detect_collision(), do_nonbonded(), fene_pair_energy(), force_and_velocity_check(), friction_thermo_langevin(), friction_thermo_langevin_rotation(), generate_constraint(), get_mol_com_particle(), get_mol_dist(), get_nonbonded_interaction(), got_particle(), iccp3m_iteration(), iccp3m_revive_forces(), iccp3m_store_forces(), init_particle(), init_type_array(), invalidate_ghosts(), layered_append_particles(), layered_exchange_and_sort_particles(), lb_viscous_coupling(), ljangle_pair_energy(), local_place_particle(), local_remove_particle(), local_stress_tensor_calc(), maggs_add_current_on_segment(), mindist3(), move_indexed_particle(), mpi_who_has(), mpi_who_has_slave(), nbhood(), nemd_get_velocity(), print_bond_len(), propagate_omega_quat_particle(), put_recv_buffer(), recv_particles(), send_particles(), tclcommand_imd_parse_pos(), tclcommand_part_parse_print(), tclcommand_part_print_bond_partners(), tclprint_to_result_Particle(), and update_particle_array().
is particle virual 0 = real particle else = virual particle
Definition at line 121 of file particle_data.h.
Referenced by detect_collision(), ifParticleIsVirtual(), init_particle(), mpi_send_virtual(), mpi_send_virtual_slave(), and tclcommand_part_print_virtual().
| double ParticleProperties::mass |
particle mass
Definition at line 84 of file particle_data.h.
Referenced by init_particle(), local_system_CMS(), local_system_CMS_velocity(), mpi_send_mass(), mpi_send_mass_slave(), tclcommand_part_parse_print(), tclcommand_writemd(), and tclprint_to_result_Particle().
Molecule identifier.
Definition at line 78 of file particle_data.h.
Referenced by add_area_global_force(), add_non_bonded_pair_virials(), add_volume_force(), aggregation(), apply_mol_constraints(), calc_area_global(), calc_local_mol_info(), calc_mol_pos(), calc_mol_pos_cfg(), calc_mol_vel(), calc_non_bonded_pair_energy(), calc_non_bonded_pair_force_parts(), calc_rdf_adress(), calc_rdf_intermol_av(), calc_volume(), checkIfParticlesInteractViaMolCut(), checkIfParticlesInteractViaMolCut_partcfg(), get_local_trapped_mols(), get_mol_com_particle(), get_mol_dist_partcfg(), init_local_particle_force(), init_particle(), lipid_orientation(), mpi_send_mol_id(), mpi_send_mol_id_slave(), put_mol_force_on_parts(), sync_topo_part_info(), tclcommand_part_parse_print(), tclprint_to_result_Particle(), and update_mol_ids_setchains().
| double ParticleProperties::mu_E[3] |
electrophoretic mobility times E-field: mu_0 * E
Definition at line 109 of file particle_data.h.
Referenced by cuda_mpi_get_particles(), cuda_mpi_get_particles_slave(), init_particle(), lb_viscous_coupling(), mpi_send_mu_E(), mpi_send_mu_E_slave(), and tclcommand_part_print_mu_E().
| double ParticleProperties::q |
charge.
Definition at line 104 of file particle_data.h.
Referenced by add_dh_coulomb_pair_force(), add_dipole_force(), add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), add_non_bonded_pair_virials(), add_plate_force(), add_rf_coulomb_pair_force_no_cutoff(), add_rod_force(), add_z_force(), aggregation(), analyze_cwvac(), calc_dipole_of_molecule(), calc_part_self_force(), dh_coulomb_pair_energy(), dipole_energy(), ELC_p3m_charge_assign_both(), ELC_p3m_charge_assign_image(), ELC_P3M_dielectric_layers_energy_contribution(), ELC_P3M_dielectric_layers_energy_self(), ELC_P3M_dielectric_layers_force_contribution(), ELC_P3M_modify_p3m_sums_both(), ELC_P3M_modify_p3m_sums_image(), ELC_P3M_restore_p3m_sums(), ELC_P3M_self_forces(), iccp3m_iteration(), init_particle(), maggs_add_current_on_segment(), maggs_calc_forces(), maggs_calc_self_influence(), maggs_compute_dipole_correction(), mmm1d_coulomb_pair_energy(), MMM2D_dielectric_layers_energy_contribution(), MMM2D_dielectric_layers_force_contribution(), mpi_get_particles(), mpi_send_q(), mpi_send_q_slave(), observable_currents(), observable_dipole_moment(), observable_particle_currents(), p3m_calc_dipole_term(), p3m_count_charged_particles(), plate_energy(), rf_coulomb_pair_energy_no_cutoff(), rod_energy(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), setup_z_force(), tclcommand_analyze_current(), tclcommand_analyze_parse_and_print_dipole(), tclcommand_part_parse_print(), tclcommand_writemd(), tclprint_to_result_Particle(), and z_energy().
| double ParticleProperties::rinertia[3] |
rotational inertia
Definition at line 93 of file particle_data.h.
Referenced by add_kinetic_energy(), calc_kinetic(), convert_torques_propagate_omega(), define_Qdd(), friction_thermo_langevin_rotation(), init_particle(), mpi_send_rotational_inertia(), mpi_send_rotational_inertia_slave(), and tclcommand_part_print_rotational_inertia().
Definition at line 99 of file particle_data.h.
Referenced by add_kinetic_energy(), init_particle(), mpi_send_rotation(), mpi_send_rotation_slave(), propagate_omega_quat_particle(), and tclcommand_part_print_rotation().
| double ParticleProperties::solvation[2 *LB_COMPONENTS] |
Definition at line 88 of file particle_data.h.
Referenced by init_particle(), mpi_send_solvation(), mpi_send_solvation_slave(), and tclcommand_part_print_solvation().
| double ParticleProperties::T |
Definition at line 140 of file particle_data.h.
Referenced by friction_thermo_langevin(), init_particle(), mpi_set_particle_temperature(), and mpi_set_particle_temperature_slave().
particle type, used for non bonded interactions.
Definition at line 80 of file particle_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), add_ljangle_pair_force(), add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_virials(), add_thermodynamic_force(), bilayer_density_profile(), bilayer_density_profile_sphere(), build_verlet_lists(), build_verlet_lists_and_calc_verlet_ia(), build_verlet_lists_and_calc_verlet_ia_iccp3m(), calc_link_cell_iccp3m(), calc_non_bonded_pair_force_from_partcfg_simple(), calc_non_bonded_pair_force_simple(), calc_radial_density_map(), calc_subt_lj_pair_force(), get_nonbonded_interaction(), init_local_particle_force(), init_particle(), integrate_reaction(), ljangle_pair_energy(), mpi_get_particles(), mpi_send_type(), mpi_send_type_slave(), remove_particle(), set_particle_type(), subt_lj_pair_energy(), tclcommand_constraint_parse_cylinder(), tclcommand_constraint_parse_ext_magn_field(), tclcommand_constraint_parse_maze(), tclcommand_constraint_parse_plane_cell(), tclcommand_constraint_parse_plate(), tclcommand_constraint_parse_pore(), tclcommand_constraint_parse_rhomboid(), tclcommand_constraint_parse_rod(), tclcommand_constraint_parse_sphere(), tclcommand_constraint_parse_wall(), tclcommand_part_parse_print(), tclcommand_writemd(), tclprint_to_result_Constraint(), and tclprint_to_result_Particle().
Definition at line 130 of file particle_data.h.
Referenced by init_particle(), mpi_send_vs_relative(), mpi_send_vs_relative_slave(), tclcommand_part_parse_print(), tclprint_to_result_Particle(), update_mol_pos_particle(), and update_mol_vel_particle().
In case, the "relative" implementation of virtual sites is enabled, the following properties define, with respect to which real particle a virtual site is placed and in what distance.
The relative orientation of the vector pointing from real particle to virtual site with respect to the orientation of the real particle is stored in the virtual site's quaternion attribute.
Definition at line 129 of file particle_data.h.
Referenced by init_particle(), mpi_send_vs_relative(), mpi_send_vs_relative_slave(), tclcommand_part_parse_print(), tclprint_to_result_Particle(), and vs_relative_get_real_particle().
1.7.5.1