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ESPResSo 3.2.0-11-g9950804-git
Extensible Simulation Package for Soft Matter Research
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ESPResSo 3.2.0-11-g9950804-git
Extensible Simulation Package for Soft Matter Research
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Various procedures concerning interactions between particles. More...
Go to the source code of this file.
Data Structures | |
| struct | IA_parameters |
| field containing the interaction parameters for nonbonded interactions. More... | |
| struct | TF_parameters |
| thermodynamic force parameters More... | |
| struct | Coulomb_parameters |
| field containing the interaction parameters for the coulomb interaction. More... | |
| struct | Bonded_ia_parameters |
| Defines parameters for a bonded interaction. More... | |
| struct | Constraint_wall |
| Parameters for a WALL constraint (or a plane if you like that more). More... | |
| struct | Constraint_sphere |
| Parameters for a SPHERE constraint. More... | |
| struct | Constraint_cylinder |
| Parameters for a CYLINDER constraint. More... | |
| struct | Constraint_rhomboid |
| Parameters for a RHOMBOID constraint. More... | |
| struct | Constraint_pore |
| Parameters for a PORE constraint. More... | |
| struct | Constraint_rod |
| Parameters for a ROD constraint. More... | |
| struct | Constraint_plate |
| Parameters for a PLATE constraint. More... | |
| struct | Constraint_maze |
| Parameters for a MAZE constraint. More... | |
| struct | Constraint_ext_magn_field |
| Parameters for a EXTERNAL MAGNETIC FIELD constraint. More... | |
| struct | Constraint_plane |
| Parameters for a plane constraint which is needed for tunable-slip boundary conditions. More... | |
| struct | Constraint |
| Structure to specify a constraint. More... | |
Defines | |
| #define | MAXLENGTH_TF_FILENAME 256 |
Type codes of bonded interactions | |
Enumeration of implemented bonded interactions. | |
| #define | BONDED_IA_NONE -1 |
| This bonded interaction was not set. | |
| #define | BONDED_IA_FENE 0 |
| Type of bonded interaction is a FENE potential (to be combined with Lennard Jones). | |
| #define | BONDED_IA_HARMONIC 1 |
| Type of bonded interaction is a HARMONIC potential. | |
| #define | BONDED_IA_ANGLE_OLD 2 |
| Type of bonded interaction is a bond angle potential. | |
| #define | BONDED_IA_DIHEDRAL 3 |
| Type of bonded interaction is a dihedral potential. | |
| #define | BONDED_IA_TABULATED 4 |
| Type of tabulated bonded interaction potential, may be of bond length, of bond angle or of dihedral type. | |
| #define | BONDED_IA_SUBT_LJ 5 |
| Type of bonded interaction is a (-LJ) potential. | |
| #define | BONDED_IA_RIGID_BOND 6 |
| Type of a Rigid/Constrained bond. | |
| #define | BONDED_IA_VIRTUAL_BOND 7 |
| Type of a virtual bond. | |
| #define | BONDED_IA_ANGLEDIST 8 |
| Type of bonded interaction is a bond angle -- constraint distance potential. | |
| #define | BONDED_IA_ENDANGLEDIST 9 |
| Type of bonded interaction is a bond angle -- chain ends have angle with wall constraint. | |
| #define | BONDED_IA_OVERLAPPED 10 |
| Type of overlapped bonded interaction potential, may be of bond length, of bond angle or of dihedral type. | |
| #define | BONDED_IA_ANGLE_HARMONIC 11 |
| Type of bonded interaction is a bond angle cosine potential. | |
| #define | BONDED_IA_ANGLE_COSINE 12 |
| Type of bonded interaction is a bond angle cosine potential. | |
| #define | BONDED_IA_ANGLE_COSSQUARE 13 |
| Type of bonded interaction is a bond angle cosine potential. | |
| #define | BONDED_IA_STRETCHING_FORCE 14 |
| Type of bonded interaction is a stretching force. | |
| #define | BONDED_IA_AREA_FORCE_LOCAL 15 |
| Type of bonded interaction is a local area force. | |
| #define | BONDED_IA_BENDING_FORCE 16 |
| Type of bonded interaction is a bending force. | |
| #define | BONDED_IA_VOLUME_FORCE 17 |
| Type of bonded interaction is a bending force. | |
| #define | BONDED_IA_AREA_FORCE_GLOBAL 18 |
| Type of bonded interaction is a global area force. | |
| #define | TAB_UNKNOWN 0 |
| Specify tabulated bonded interactions. | |
| #define | TAB_BOND_LENGTH 1 |
| #define | TAB_BOND_ANGLE 2 |
| #define | TAB_BOND_DIHEDRAL 3 |
| #define | OVERLAP_UNKNOWN 0 |
| Specify overlapped bonded interactions. | |
| #define | OVERLAP_BOND_LENGTH 1 |
| #define | OVERLAP_BOND_ANGLE 2 |
| #define | OVERLAP_BOND_DIHEDRAL 3 |
| #define | INACTIVE_CUTOFF -1.0 |
| cutoff for deactivated interactions. | |
Type codes for the type of Coulomb interaction | |
Enumeration of implemented methods for the electrostatic interaction. | |
| #define | COULOMB_NONE 0 |
| Coulomb interation switched off (NONE). | |
| #define | COULOMB_DH 1 |
| Coulomb method is Debye-Hueckel. | |
| #define | COULOMB_DH_PW 2 |
| Coulomb method is Debye-Hueckel with parallel separate calculation. | |
| #define | COULOMB_P3M 3 |
| Coulomb method is P3M. | |
| #define | COULOMB_MMM1D 4 |
| Coulomb method is one-dimensional MMM. | |
| #define | COULOMB_MMM2D 5 |
| Coulomb method is two-dimensional MMM. | |
| #define | COULOMB_MAGGS 6 |
| Coulomb method is "Maggs". | |
| #define | COULOMB_ELC_P3M 8 |
| Coulomb method is P3M plus ELC. | |
| #define | COULOMB_RF 9 |
| Coulomb method is Reaction-Field. | |
| #define | COULOMB_INTER_RF 10 |
| Coulomb method is Reaction-Field BUT as interactions. | |
Type codes for the type of dipolar interaction | |
Enumeration of implemented methods for the magnetostatic interaction. | |
| #define | DIPOLAR_NONE 0 |
| dipolar interation switched off (NONE). | |
| #define | DIPOLAR_P3M 1 |
| dipolar method is P3M. | |
| #define | DIPOLAR_MDLC_P3M 2 |
| Dipolar method is P3M plus DLC. | |
| #define | DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA 3 |
| Dipolar method is all with all and no replicas. | |
| #define | DIPOLAR_DS 4 |
| Dipolar method is magnetic dipolar direct sum. | |
| #define | DIPOLAR_MDLC_DS 5 |
| Dipolar method is direct sum plus DLC. | |
Type codes for constraints | |
Enumeration of implemented constraint types. | |
| #define | CONSTRAINT_NONE 0 |
| No constraint applied. | |
| #define | CONSTRAINT_WAL 1 |
| wall constraint applied | |
| #define | CONSTRAINT_SPH 2 |
| spherical constraint applied | |
| #define | CONSTRAINT_CYL 3 |
| (finite) cylinder shaped constraint applied | |
| #define | CONSTRAINT_ROD 4 |
| Rod-like charge. | |
| #define | CONSTRAINT_PLATE 5 |
| Plate-like charge. | |
| #define | CONSTRAINT_MAZE 6 |
| maze-like constraint applied | |
| #define | CONSTRAINT_PORE 7 |
| pore constraint applied | |
| #define | CONSTRAINT_EXT_MAGN_FIELD 8 |
| External magnetic field constraint applied. | |
| #define | CONSTRAINT_PLANE 9 |
| Constraint for tunable-lsip boundary conditions. | |
| #define | CONSTRAINT_RHOMBOID 10 |
| Constraint for tunable-lsip boundary conditions. | |
Tabulated potential | |
| #define | MAXLENGTH_TABFILE_NAME 256 |
| The maximum allowable filename length for a tabulated potential file. | |
Functions | |
| void | force_and_energy_tables_init () |
| Function for initializing force and energy tables. | |
| int | coulomb_set_bjerrum (double bjerrum) |
| int | dipolar_set_Dbjerrum (double bjerrum) |
| void | tf_tables_init () |
| void | copy_ia_params (IA_parameters *dst, IA_parameters *src) |
| copy a set of interaction parameters. | |
| MDINLINE IA_parameters * | get_ia_param (int i, int j) |
| get interaction parameters between particle sorts i and j | |
| IA_parameters * | get_ia_param_safe (int i, int j) |
| get interaction parameters between particle sorts i and j. | |
| MDINLINE TF_parameters * | get_tf_param (int i) |
| void | make_particle_type_exist (int type) |
| Makes sure that ia_params is large enough to cover interactions for this particle type. | |
| void | make_bond_type_exist (int type) |
| Makes sure that bonded_ia_params is large enough to cover the parameters for the bonded interaction type. | |
| void | realloc_ia_params (int nsize) |
| This function increases the LOCAL ia_params field to the given size. | |
| void | realloc_tf_params (int nsize) |
| void | recalc_maximal_cutoff () |
| calculates the maximal cutoff of all real space interactions. | |
| void | recalc_coulomb_prefactor () |
| call when the temperature changes, for Bjerrum length adjusting. | |
| int | check_obs_calc_initialized () |
| check whether all force calculation routines are properly initialized. | |
| MDINLINE int | checkIfInteraction (IA_parameters *data) |
| check if a non bonded interaction is defined | |
| MDINLINE int | checkIfParticlesInteract (int i, int j) |
| check if the types of particles i and j have any non bonded interaction defined. | |
| char * | get_name_of_bonded_ia (int i) |
| int | checkIfTF (TF_parameters *data) |
| int | virtual_set_params (int bond_type) |
Variables | |
| int | n_particle_types |
| Maximal particle type seen so far. | |
| int | n_interaction_types |
| Coulomb_parameters | coulomb |
| Structure containing the coulomb parameters. | |
| int | n_bonded_ia |
| number of bonded interactions. | |
| Bonded_ia_parameters * | bonded_ia_params |
| Field containing the paramters of the bonded ia types. | |
| DoubleList | tabulated_forces |
| Array containing all tabulated forces. | |
| DoubleList | tabulated_energies |
| Array containing all tabulated energies. | |
| DoubleList | thermodynamic_forces |
| Array containing the thermodynamic forces. | |
| DoubleList | thermodynamic_f_energies |
| double | max_cut |
| Maximal interaction cutoff (real space/short range interactions). | |
| double | max_cut_nonbonded |
| Maximal interaction cutoff (real space/short range non-bonded interactions). | |
| double | max_cut_bonded |
| Maximal interaction cutoff (real space/short range bonded interactions). | |
| double | min_global_cut |
| Minimal global interaction cutoff. | |
| int | ia_excl |
| Switch for nonbonded interaction exclusion. | |
Various procedures concerning interactions between particles.
Definition in file interaction_data.h.
| #define BONDED_IA_ANGLE_COSINE 12 |
Type of bonded interaction is a bond angle cosine potential.
Definition at line 66 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), angle_cosine_set_params(), calc_bonded_force(), calc_three_body_bonded_forces(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_ANGLE_COSSQUARE 13 |
Type of bonded interaction is a bond angle cosine potential.
Definition at line 68 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), angle_cossquare_set_params(), calc_bonded_force(), calc_three_body_bonded_forces(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_ANGLE_HARMONIC 11 |
Type of bonded interaction is a bond angle cosine potential.
Definition at line 64 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), angle_harmonic_set_params(), calc_bonded_force(), calc_three_body_bonded_forces(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_ANGLE_OLD 2 |
Type of bonded interaction is a bond angle potential.
Definition at line 44 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), angle_set_params(), calc_three_body_bonded_forces(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_ANGLEDIST 8 |
Type of bonded interaction is a bond angle -- constraint distance potential.
Definition at line 57 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), angledist_set_params(), calc_bonded_force(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_AREA_FORCE_GLOBAL 18 |
Type of bonded interaction is a global area force.
Definition at line 78 of file interaction_data.h.
Referenced by add_area_global_force(), add_bonded_force(), add_three_body_bonded_stress(), area_force_global_set_params(), calc_area_global(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_AREA_FORCE_LOCAL 15 |
Type of bonded interaction is a local area force.
Definition at line 72 of file interaction_data.h.
Referenced by add_bonded_force(), add_three_body_bonded_stress(), area_force_local_set_params(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_BENDING_FORCE 16 |
Type of bonded interaction is a bending force.
Definition at line 74 of file interaction_data.h.
Referenced by add_bonded_force(), add_three_body_bonded_stress(), bending_force_set_params(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_DIHEDRAL 3 |
Type of bonded interaction is a dihedral potential.
Definition at line 46 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), dihedral_set_params(), get_name_of_bonded_ia(), recalc_maximal_cutoff_bonded(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_ENDANGLEDIST 9 |
Type of bonded interaction is a bond angle -- chain ends have angle with wall constraint.
Definition at line 59 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), endangledist_set_params(), get_name_of_bonded_ia(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_FENE 0 |
Type of bonded interaction is a FENE potential (to be combined with Lennard Jones).
Definition at line 40 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), fene_set_params(), get_name_of_bonded_ia(), recalc_maximal_cutoff_bonded(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_HARMONIC 1 |
Type of bonded interaction is a HARMONIC potential.
Definition at line 42 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_bonded_virials(), add_three_body_bonded_stress(), calc_bonded_force(), get_name_of_bonded_ia(), harmonic_set_params(), recalc_maximal_cutoff_bonded(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_NONE -1 |
This bonded interaction was not set.
Definition at line 37 of file interaction_data.h.
Referenced by make_bond_type_exist(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), tclcommand_inter_print_all(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_OVERLAPPED 10 |
Type of overlapped bonded interaction potential, may be of bond length, of bond angle or of dihedral type.
Definition at line 62 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), calc_bonded_force(), get_name_of_bonded_ia(), make_bond_type_exist(), mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), overlapped_bonded_set_params(), recalc_maximal_cutoff_bonded(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_RIGID_BOND 6 |
Type of a Rigid/Constrained bond.
Definition at line 53 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), compute_pos_corr_vec(), compute_vel_corr_vec(), get_name_of_bonded_ia(), print_bond_len(), recalc_maximal_cutoff_bonded(), rigid_bond_set_params(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_STRETCHING_FORCE 14 |
Type of bonded interaction is a stretching force.
Definition at line 70 of file interaction_data.h.
Referenced by add_bonded_force(), add_three_body_bonded_stress(), get_name_of_bonded_ia(), stretching_force_set_params(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_SUBT_LJ 5 |
Type of bonded interaction is a (-LJ) potential.
Definition at line 51 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), get_name_of_bonded_ia(), recalc_maximal_cutoff_bonded(), subt_lj_set_params(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_TABULATED 4 |
Type of tabulated bonded interaction potential, may be of bond length, of bond angle or of dihedral type.
Definition at line 49 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), calc_three_body_bonded_forces(), get_name_of_bonded_ia(), make_bond_type_exist(), mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), recalc_maximal_cutoff_bonded(), tabulated_bonded_set_params(), and tclprint_to_result_BondedIA().
| #define BONDED_IA_VIRTUAL_BOND 7 |
Type of a virtual bond.
Definition at line 55 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), get_name_of_bonded_ia(), tclprint_to_result_BondedIA(), and virtual_set_params().
| #define BONDED_IA_VOLUME_FORCE 17 |
Type of bonded interaction is a bending force.
Definition at line 76 of file interaction_data.h.
Referenced by add_bonded_force(), add_three_body_bonded_stress(), add_volume_force(), calc_volume(), get_name_of_bonded_ia(), tclprint_to_result_BondedIA(), and volume_force_set_params().
| #define CONSTRAINT_CYL 3 |
(finite) cylinder shaped constraint applied
Definition at line 169 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), constraint_collision(), lbboundary_mindist_position(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_cylinder(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_EXT_MAGN_FIELD 8 |
External magnetic field constraint applied.
Definition at line 180 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), tclcommand_constraint_parse_ext_magn_field(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_MAZE 6 |
maze-like constraint applied
Definition at line 175 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), constraint_collision(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_maze(), tclcommand_polymer(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_NONE 0 |
No constraint applied.
Definition at line 163 of file interaction_data.h.
Referenced by generate_constraint().
| #define CONSTRAINT_PLANE 9 |
Constraint for tunable-lsip boundary conditions.
Definition at line 183 of file interaction_data.h.
Referenced by add_constraints_forces(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_plane_cell(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_PLATE 5 |
Plate-like charge.
Definition at line 173 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), constraint_collision(), tclcommand_constraint_parse_plate(), tclcommand_polymer(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_PORE 7 |
pore constraint applied
Definition at line 177 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), constraint_collision(), lbboundary_mindist_position(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_pore(), tclcommand_polymer(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_RHOMBOID 10 |
Constraint for tunable-lsip boundary conditions.
Definition at line 185 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), constraint_collision(), lbboundary_mindist_position(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_rhomboid(), tclcommand_polymer(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_ROD 4 |
Rod-like charge.
Definition at line 171 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), tclcommand_constraint_parse_rod(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_SPH 2 |
spherical constraint applied
Definition at line 167 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), constraint_collision(), lbboundary_mindist_position(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_sphere(), and tclprint_to_result_Constraint().
| #define CONSTRAINT_WAL 1 |
wall constraint applied
Definition at line 165 of file interaction_data.h.
Referenced by add_constraints_energy(), add_constraints_forces(), calc_angledist_param(), calc_pwdist(), constraint_collision(), lbboundary_mindist_position(), tclcommand_constraint_mindist_position(), tclcommand_constraint_mindist_position_vec(), tclcommand_constraint_parse_wall(), and tclprint_to_result_Constraint().
| #define COULOMB_DH 1 |
Coulomb method is Debye-Hueckel.
Definition at line 109 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_virials(), coulomb_set_bjerrum(), get_nonbonded_interaction(), iccp3m_sanity_check(), mpi_bcast_coulomb_params_slave(), on_cell_structure_change(), on_coulomb_change(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_coulomb_parse_dh(), and tclprint_to_result_CoulombIA().
| #define COULOMB_DH_PW 2 |
Coulomb method is Debye-Hueckel with parallel separate calculation.
Definition at line 111 of file interaction_data.h.
Referenced by mpi_bcast_coulomb_params_slave().
| #define COULOMB_ELC_P3M 8 |
Coulomb method is P3M plus ELC.
Definition at line 121 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), calc_long_range_energies(), calc_long_range_forces(), calc_long_range_forces_iccp3m(), calc_long_range_virials(), check_obs_calc_initialized(), coulomb_set_bjerrum(), ELC_init(), ELC_set_params(), iccp3m_sanity_check(), init_energies(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_observable_calc(), on_resort_particles(), p3m_mc_time(), p3m_mcr_time(), p3m_set_params(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_parse_coulomb(), and tclprint_to_result_CoulombIA().
| #define COULOMB_INTER_RF 10 |
Coulomb method is Reaction-Field BUT as interactions.
Definition at line 125 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_virials(), coulomb_set_bjerrum(), get_nonbonded_interaction(), mpi_bcast_coulomb_params_slave(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_parse_coulomb(), and tclprint_to_result_CoulombIA().
| #define COULOMB_MAGGS 6 |
Coulomb method is "Maggs".
Definition at line 119 of file interaction_data.h.
Referenced by calc_long_range_energies(), calc_long_range_forces(), integrate_vv(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_ghost_flags_change(), on_observable_calc(), tclcommand_inter_coulomb_parse_maggs(), and tclprint_to_result_CoulombIA().
| #define COULOMB_MMM1D 4 |
Coulomb method is one-dimensional MMM.
Definition at line 115 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), calc_long_range_forces_iccp3m(), calc_long_range_virials(), check_obs_calc_initialized(), coulomb_set_bjerrum(), get_nonbonded_interaction(), MMM1D_set_params(), mmm1d_tune(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), and tclprint_to_result_CoulombIA().
| #define COULOMB_MMM2D 5 |
Coulomb method is two-dimensional MMM.
Definition at line 117 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), calc_long_range_energies(), calc_long_range_forces(), calc_long_range_forces_iccp3m(), calc_long_range_virials(), check_obs_calc_initialized(), MMM2D_set_params(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_resort_particles(), and tclprint_to_result_CoulombIA().
| #define COULOMB_NONE 0 |
Coulomb interation switched off (NONE).
Definition at line 107 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), add_non_bonded_pair_virials(), coulomb_set_bjerrum(), get_nonbonded_interaction(), init_energies(), init_p_tensor(), init_virials(), MMM2D_init(), mpi_bcast_coulomb_params_slave(), on_integration_start(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), tclcommand_inter_parse_coulomb(), tclcommand_inter_print_all(), and tclprint_to_result_CoulombIA().
| #define COULOMB_P3M 3 |
Coulomb method is P3M.
Definition at line 113 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_force_iccp3m(), add_non_bonded_pair_virials(), calc_long_range_energies(), calc_long_range_forces(), calc_long_range_forces_iccp3m(), calc_long_range_virials(), check_obs_calc_initialized(), coulomb_set_bjerrum(), ELC_set_params(), get_nonbonded_interaction(), init_energies(), init_p_tensor(), init_virials(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_integration_start(), on_observable_calc(), p3m_mcr_time(), p3m_set_params(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_parse_coulomb(), and tclprint_to_result_CoulombIA().
| #define COULOMB_RF 9 |
Coulomb method is Reaction-Field.
Definition at line 123 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), add_non_bonded_pair_virials(), coulomb_set_bjerrum(), get_nonbonded_interaction(), iccp3m_sanity_check(), mpi_bcast_coulomb_params_slave(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_parse_coulomb(), and tclprint_to_result_CoulombIA().
| #define DIPOLAR_ALL_WITH_ALL_AND_NO_REPLICA 3 |
Dipolar method is all with all and no replicas.
Definition at line 145 of file interaction_data.h.
Referenced by calc_long_range_energies(), calc_long_range_forces(), calc_long_range_virials(), dawaanr_set_params(), get_nonbonded_interaction(), init_energies(), init_p_tensor(), init_virials(), mpi_bcast_coulomb_params_slave(), and tclprint_to_result_DipolarIA().
| #define DIPOLAR_DS 4 |
Dipolar method is magnetic dipolar direct sum.
Definition at line 147 of file interaction_data.h.
Referenced by calc_long_range_energies(), calc_long_range_forces(), calc_long_range_virials(), check_obs_calc_initialized(), get_nonbonded_interaction(), init_energies(), init_p_tensor(), init_virials(), mdds_set_params(), mdlc_set_params(), mpi_bcast_coulomb_params_slave(), tclcommand_inter_parse_magnetic(), and tclprint_to_result_DipolarIA().
| #define DIPOLAR_MDLC_DS 5 |
Dipolar method is direct sum plus DLC.
Definition at line 149 of file interaction_data.h.
Referenced by calc_long_range_energies(), calc_long_range_forces(), calc_long_range_virials(), check_obs_calc_initialized(), init_energies(), mdds_set_params(), mdlc_set_params(), mpi_bcast_coulomb_params_slave(), tclcommand_inter_parse_magnetic(), and tclprint_to_result_DipolarIA().
| #define DIPOLAR_MDLC_P3M 2 |
Dipolar method is P3M plus DLC.
Definition at line 143 of file interaction_data.h.
Referenced by add_mdlc_energy_corrections(), add_mdlc_force_corrections(), add_non_bonded_pair_energy(), add_non_bonded_pair_force(), calc_long_range_energies(), calc_long_range_forces(), calc_long_range_virials(), check_obs_calc_initialized(), dipolar_set_Dbjerrum(), dp3m_mc_time(), dp3m_mcr_time(), dp3m_set_params(), init_energies(), mdlc_set_params(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_observable_calc(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_parse_magnetic(), and tclprint_to_result_DipolarIA().
| #define DIPOLAR_NONE 0 |
dipolar interation switched off (NONE).
Definition at line 139 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_virials(), dipolar_set_Dbjerrum(), get_nonbonded_interaction(), init_energies(), init_p_tensor(), init_virials(), mpi_bcast_coulomb_params_slave(), on_integration_start(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), tclcommand_inter_parse_magnetic(), tclcommand_inter_print_all(), and tclprint_to_result_DipolarIA().
| #define DIPOLAR_P3M 1 |
dipolar method is P3M.
Definition at line 141 of file interaction_data.h.
Referenced by add_non_bonded_pair_energy(), add_non_bonded_pair_force(), calc_long_range_energies(), calc_long_range_forces(), calc_long_range_virials(), check_obs_calc_initialized(), dipolar_set_Dbjerrum(), dp3m_mcr_time(), dp3m_set_params(), get_nonbonded_interaction(), init_energies(), init_p_tensor(), init_virials(), mdlc_set_params(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_integration_start(), on_observable_calc(), recalc_global_maximal_nonbonded_cutoff(), tclcommand_inter_parse_magnetic(), and tclprint_to_result_DipolarIA().
| #define INACTIVE_CUTOFF -1.0 |
cutoff for deactivated interactions.
Below 0, so that even particles on top of each other don't interact by chance.
Definition at line 94 of file interaction_data.h.
Referenced by initialize_ia_params().
| #define MAXLENGTH_TABFILE_NAME 256 |
The maximum allowable filename length for a tabulated potential file.
Definition at line 399 of file interaction_data.h.
Referenced by tabulated_set_params(), and tf_set_params().
| #define MAXLENGTH_TF_FILENAME 256 |
Definition at line 488 of file interaction_data.h.
| #define OVERLAP_BOND_ANGLE 2 |
Definition at line 89 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), calc_bonded_force(), overlapped_bonded_set_params(), tclcommand_inter_parse_overlapped_bonded(), and tclprint_to_result_overlapIA().
| #define OVERLAP_BOND_DIHEDRAL 3 |
Definition at line 90 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), calc_bonded_force(), overlapped_bonded_set_params(), recalc_maximal_cutoff_bonded(), tclcommand_inter_parse_overlapped_bonded(), and tclprint_to_result_overlapIA().
| #define OVERLAP_BOND_LENGTH 1 |
Definition at line 88 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), calc_bonded_force(), overlapped_bonded_set_params(), recalc_maximal_cutoff_bonded(), tclcommand_inter_parse_overlapped_bonded(), and tclprint_to_result_overlapIA().
| #define OVERLAP_UNKNOWN 0 |
Specify overlapped bonded interactions.
Definition at line 87 of file interaction_data.h.
Referenced by tclcommand_inter_parse_overlapped_bonded().
| #define TAB_BOND_ANGLE 2 |
Definition at line 83 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), calc_three_body_bonded_forces(), tabulated_bonded_set_params(), tclcommand_inter_parse_tabulated_bonded(), and tclprint_to_result_tabulated_bondedIA().
| #define TAB_BOND_DIHEDRAL 3 |
Definition at line 84 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), recalc_maximal_cutoff_bonded(), tabulated_bonded_set_params(), tclcommand_inter_parse_tabulated_bonded(), and tclprint_to_result_tabulated_bondedIA().
| #define TAB_BOND_LENGTH 1 |
Definition at line 82 of file interaction_data.h.
Referenced by add_bonded_energy(), add_bonded_force(), add_three_body_bonded_stress(), calc_bonded_force(), recalc_maximal_cutoff_bonded(), tabulated_bonded_set_params(), tclcommand_inter_parse_tabulated_bonded(), and tclprint_to_result_tabulated_bondedIA().
| #define TAB_UNKNOWN 0 |
Specify tabulated bonded interactions.
Definition at line 81 of file interaction_data.h.
Referenced by tclcommand_inter_parse_tabulated_bonded().
| int check_obs_calc_initialized | ( | ) |
check whether all force calculation routines are properly initialized.
Definition at line 884 of file interaction_data.c.
References COULOMB_ELC_P3M, COULOMB_MMM1D, COULOMB_MMM2D, COULOMB_P3M, DIPOLAR_DS, DIPOLAR_MDLC_DS, DIPOLAR_MDLC_P3M, DIPOLAR_P3M, Coulomb_parameters::Dmethod, dp3m_sanity_checks(), ELC_sanity_checks(), magnetic_dipolar_direct_sum_sanity_checks(), mdlc_sanity_checks(), Coulomb_parameters::method, MMM1D_sanity_checks(), MMM2D_sanity_checks(), and p3m_sanity_checks().
Referenced by energy_calc(), on_integration_start(), and pressure_calc().
| MDINLINE int checkIfInteraction | ( | IA_parameters * | data | ) |
check if a non bonded interaction is defined
Definition at line 994 of file interaction_data.h.
References IA_parameters::particlesInteract.
Referenced by add_constraints_energy(), add_constraints_forces(), and checkIfParticlesInteract().
| MDINLINE int checkIfParticlesInteract | ( | int | i, |
| int | j | ||
| ) |
check if the types of particles i and j have any non bonded interaction defined.
Definition at line 1000 of file interaction_data.h.
References checkIfInteraction(), and get_ia_param().
Referenced by get_nonbonded_interaction(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), and tclcommand_inter_print_all().
| int checkIfTF | ( | TF_parameters * | data | ) |
Definition at line 401 of file interaction_data.c.
References TF_parameters::TF_TAB_maxval.
| void copy_ia_params | ( | IA_parameters * | dst, |
| IA_parameters * | src | ||
| ) |
copy a set of interaction parameters.
Definition at line 375 of file interaction_data.c.
Referenced by mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), and realloc_ia_params().
| int coulomb_set_bjerrum | ( | double | bjerrum | ) |
Definition at line 921 of file interaction_data.c.
References Reaction_field_params::B, MMM1D_struct::bessel_cutoff, Coulomb_parameters::bjerrum, COULOMB_DH, COULOMB_ELC_P3M, COULOMB_INTER_RF, COULOMB_MMM1D, COULOMB_NONE, COULOMB_P3M, COULOMB_RF, Reaction_field_params::epsilon1, Reaction_field_params::epsilon2, ES_ERROR, ES_OK, Debye_hueckel_params::kappa, Reaction_field_params::kappa, MMM1D_struct::maxPWerror, Coulomb_parameters::method, mmm1d_params, mpi_bcast_coulomb_params(), p3m_set_bjerrum(), Debye_hueckel_params::r_cut, and Reaction_field_params::r_cut.
Referenced by tclcommand_inter_parse_coulomb().
| int dipolar_set_Dbjerrum | ( | double | bjerrum | ) |
Definition at line 968 of file interaction_data.c.
References Coulomb_parameters::Dbjerrum, DIPOLAR_MDLC_P3M, DIPOLAR_NONE, DIPOLAR_P3M, Coulomb_parameters::Dmethod, dp3m_set_bjerrum(), ES_ERROR, ES_OK, and mpi_bcast_coulomb_params().
Referenced by tclcommand_inter_parse_magnetic().
| void force_and_energy_tables_init | ( | ) |
Function for initializing force and energy tables.
Definition at line 142 of file interaction_data.c.
References init_doublelist().
Referenced by on_program_start().
| MDINLINE IA_parameters* get_ia_param | ( | int | i, |
| int | j | ||
| ) |
get interaction parameters between particle sorts i and j
Definition at line 939 of file interaction_data.h.
References ia_params, and n_particle_types.
Referenced by add_constraints_energy(), add_constraints_forces(), add_non_bonded_pair_energy(), add_non_bonded_pair_force(), build_verlet_lists(), build_verlet_lists_and_calc_verlet_ia(), build_verlet_lists_and_calc_verlet_ia_iccp3m(), calc_buck_cap_radii(), calc_comfixed(), calc_comforce(), calc_link_cell_iccp3m(), calc_lj_cap_radii(), calc_ljangle_cap_radii(), calc_ljcos2_cap_radii(), calc_ljgen_cap_radii(), calc_morse_cap_radii(), calc_non_bonded_pair_force_from_partcfg_simple(), calc_non_bonded_pair_force_simple(), calc_subt_lj_pair_force(), check_tab_forcecap(), checkIfParticlesInteract(), get_ia_param_safe(), inter_dpd_init(), inter_dpd_switch_off(), inter_dpd_update_params(), mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), recalc_maximal_cutoff_nonbonded(), subt_lj_pair_energy(), tclcommand_inter_print_non_bonded(), tclprint_to_result_BMHTFIA(), tclprint_to_result_buckIA(), tclprint_to_result_comfixedIA(), tclprint_to_result_comforceIA(), tclprint_to_result_GaussianIA(), tclprint_to_result_gbIA(), tclprint_to_result_hatIA(), tclprint_to_result_HertzianIA(), tclprint_to_result_inter_dpdIA(), tclprint_to_result_interrfIA(), tclprint_to_result_ljangleIA(), tclprint_to_result_ljcos2IA(), tclprint_to_result_ljcosIA(), tclprint_to_result_ljgenIA(), tclprint_to_result_ljIA(), tclprint_to_result_molcutIA(), tclprint_to_result_morseIA(), tclprint_to_result_NonbondedIA(), tclprint_to_result_SmStIA(), tclprint_to_result_softIA(), tclprint_to_result_tunable_slipIA(), and test_mesh_elements().
| IA_parameters* get_ia_param_safe | ( | int | i, |
| int | j | ||
| ) |
get interaction parameters between particle sorts i and j.
Slower than get_ia_param, but can also be used on not yet present particle types
Definition at line 379 of file interaction_data.c.
References get_ia_param(), imax(), and make_particle_type_exist().
Referenced by BMHTF_set_params(), buckingham_set_params(), comfixed_set_params(), comforce_set_params(), gaussian_set_params(), gay_berne_set_params(), hat_set_params(), hertzian_set_params(), inter_dpd_set_params(), interrf_set_params(), lennard_jones_set_params(), lj_cos_set_params(), ljangle_set_params(), ljcos2_set_params(), ljgen_set_params(), local_setup_reaction(), molcut_set_params(), morse_set_params(), smooth_step_set_params(), soft_sphere_set_params(), tabulated_set_params(), and tunable_slip_set_params().
| char* get_name_of_bonded_ia | ( | int | i | ) |
Definition at line 725 of file interaction_data.c.
References BONDED_IA_ANGLE_COSINE, BONDED_IA_ANGLE_COSSQUARE, BONDED_IA_ANGLE_HARMONIC, BONDED_IA_ANGLE_OLD, BONDED_IA_ANGLEDIST, BONDED_IA_AREA_FORCE_GLOBAL, BONDED_IA_AREA_FORCE_LOCAL, BONDED_IA_BENDING_FORCE, BONDED_IA_DIHEDRAL, BONDED_IA_ENDANGLEDIST, BONDED_IA_FENE, BONDED_IA_HARMONIC, BONDED_IA_OVERLAPPED, BONDED_IA_RIGID_BOND, BONDED_IA_STRETCHING_FORCE, BONDED_IA_SUBT_LJ, BONDED_IA_TABULATED, BONDED_IA_VIRTUAL_BOND, BONDED_IA_VOLUME_FORCE, errexit(), and this_node.
Referenced by tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), and tclcommand_analyze_print_stress_tensor_all().
| MDINLINE TF_parameters* get_tf_param | ( | int | i | ) |
Definition at line 951 of file interaction_data.h.
Referenced by add_thermodynamic_force(), mpi_bcast_tf_params(), mpi_bcast_tf_params_slave(), tclprint_to_result_TF(), and tf_set_params().
| void make_bond_type_exist | ( | int | type | ) |
Makes sure that bonded_ia_params is large enough to cover the parameters for the bonded interaction type.
Attention: 1: There is no initialization done here. 2: Use only in connection with creating new or overwriting old bond types
Definition at line 852 of file interaction_data.c.
References BONDED_IA_NONE, BONDED_IA_OVERLAPPED, BONDED_IA_TABULATED, free, i, n_bonded_ia, Bonded_ia_parameters::overlap, realloc, and Bonded_ia_parameters::tab.
Referenced by angle_cosine_set_params(), angle_cossquare_set_params(), angle_harmonic_set_params(), angle_set_params(), angledist_set_params(), area_force_global_set_params(), area_force_local_set_params(), bending_force_set_params(), dihedral_set_params(), endangledist_set_params(), fene_set_params(), harmonic_set_params(), mpi_bcast_ia_params_slave(), overlapped_bonded_set_params(), rigid_bond_set_params(), stretching_force_set_params(), subt_lj_set_params(), tabulated_bonded_set_params(), virtual_set_params(), and volume_force_set_params().
| void make_particle_type_exist | ( | int | type | ) |
Makes sure that ia_params is large enough to cover interactions for this particle type.
The interactions are initialized with values such that no physical interaction occurs.
Definition at line 844 of file interaction_data.c.
References mpi_bcast_n_particle_types(), and n_particle_types.
Referenced by collision_detection_set_params(), get_ia_param_safe(), local_setup_reaction(), on_program_start(), set_particle_type(), tclcommand_constraint_parse_cylinder(), tclcommand_constraint_parse_maze(), tclcommand_constraint_parse_plane_cell(), tclcommand_constraint_parse_pore(), tclcommand_constraint_parse_rhomboid(), tclcommand_constraint_parse_sphere(), tclcommand_constraint_parse_wall(), tclcommand_inter_print_non_bonded(), tf_print(), and tf_set_params().
| void realloc_ia_params | ( | int | nsize | ) |
This function increases the LOCAL ia_params field to the given size.
Better use make_particle_type_exist since it takes care of the other nodes.
This function increases the LOCAL ia_params field to the given size.
This function is not exported since it does not do this on all nodes. Use make_particle_type_exist for that.
Definition at line 779 of file interaction_data.c.
References copy_ia_params(), free, i, initialize_ia_params(), malloc, and n_particle_types.
Referenced by mpi_bcast_n_particle_types_slave().
| void realloc_tf_params | ( | int | nsize | ) |
Definition at line 812 of file interaction_data.c.
References copy_tf_params(), free, i, initialize_tf_params(), malloc, and n_particle_types.
Referenced by mpi_bcast_n_particle_types_slave().
| void recalc_coulomb_prefactor | ( | ) |
call when the temperature changes, for Bjerrum length adjusting.
Definition at line 998 of file interaction_data.c.
References Coulomb_parameters::bjerrum, Coulomb_parameters::Dbjerrum, Coulomb_parameters::Dprefactor, Coulomb_parameters::prefactor, and temperature.
Referenced by on_coulomb_change().
| void recalc_maximal_cutoff | ( | ) |
calculates the maximal cutoff of all real space interactions.
these are: bonded, non bonded + real space electrostatics. The result is stored in the global variable max_cut. The maximal cutoff of the non-bonded + real space electrostatic interactions is stored in max_cut_non_bonded. This value is used in the verlet pair list algorithm (see verlet.h).
Definition at line 712 of file interaction_data.c.
References max_cut, max_cut_bonded, max_cut_nonbonded, recalc_maximal_cutoff_bonded(), and recalc_maximal_cutoff_nonbonded().
Referenced by on_parameter_change(), on_short_range_ia_change(), and propagate_press_box_pos_and_rescale_npt().
| void tf_tables_init | ( | ) |
Definition at line 157 of file interaction_data.c.
References init_doublelist().
Referenced by on_program_start().
| int virtual_set_params | ( | int | bond_type | ) |
Definition at line 1016 of file interaction_data.c.
References BONDED_IA_VIRTUAL_BOND, ES_ERROR, ES_OK, make_bond_type_exist(), mpi_bcast_ia_params(), Bonded_ia_parameters::num, and Bonded_ia_parameters::type.
Referenced by tclcommand_inter_parse_virtual_bonds().
Field containing the paramters of the bonded ia types.
Definition at line 94 of file interaction_data.c.
Referenced by add_area_global_force(), add_bonded_energy(), add_bonded_force(), add_bonded_virials(), add_three_body_bonded_stress(), add_volume_force(), angle_cosine_set_params(), angle_cossquare_set_params(), angle_harmonic_set_params(), angle_set_params(), angledist_set_params(), area_force_global_set_params(), area_force_local_set_params(), auto_exclusion(), bending_force_set_params(), calc_area_global(), calc_volume(), collectBonds(), collision_detection_set_params(), compute_pos_corr_vec(), compute_vel_corr_vec(), detect_collision(), dihedral_set_params(), endangledist_set_params(), fene_set_params(), handle_collisions(), harmonic_set_params(), local_change_bond(), local_stress_tensor_calc(), mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), mpi_send_bond(), overlapped_bonded_set_params(), polymerC(), print_bond_len(), remove_all_bonds_to(), rigid_bond_set_params(), stretching_force_set_params(), subt_lj_set_params(), tabulated_bonded_set_params(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), tclcommand_diamond(), tclcommand_icosaeder(), tclcommand_inter_print_all(), tclcommand_inter_print_partner_num(), tclcommand_part_parse_bond(), tclcommand_part_print_bond_partners(), tclcommand_part_print_bonding_structure(), tclprint_to_result_BondedIA(), try_delete_bond(), and volume_force_set_params().
Structure containing the coulomb parameters.
Definition at line 78 of file interaction_data.c.
Referenced by add_dh_coulomb_pair_force(), add_dipole_force(), add_mdlc_energy_corrections(), add_mdlc_force_corrections(), add_mmm1d_coulomb_pair_force(), add_mmm2d_coulomb_pair_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(), calc_dipole_dipole_ia(), calc_long_range_energies(), calc_long_range_forces(), calc_long_range_forces_iccp3m(), calc_long_range_virials(), calc_surface_term(), dawaanr_set_params(), dh_coulomb_pair_energy(), dipole_energy(), dp3m_add_pair_force(), dp3m_calc_kspace_forces(), dp3m_get_accuracy(), dp3m_init(), dp3m_mc_time(), dp3m_mcr_time(), dp3m_pair_energy(), dp3m_scaleby_box_l(), dp3m_set_params(), dp3m_set_tune_params(), ELC_init(), ELC_set_params(), get_nonbonded_interaction(), iccp3m_iteration(), iccp3m_sanity_check(), init_energies(), init_p_tensor(), init_virials(), integrate_vv(), maggs_init(), magnetic_dipolar_direct_sum_calculations(), mdds_set_params(), mdlc_set_params(), mmm1d_coulomb_pair_energy(), MMM1D_set_params(), MMM1D_setup_constants(), mmm1d_tune(), mmm2d_coulomb_pair_energy(), MMM2D_dielectric_layers_energy_contribution(), MMM2D_init(), MMM2D_self_energy(), MMM2D_set_params(), mpi_bcast_coulomb_params_slave(), on_boxl_change(), on_cell_structure_change(), on_coulomb_change(), on_ghost_flags_change(), on_integration_start(), on_observable_calc(), on_resort_particles(), p3m_add_pair_force(), p3m_calc_dipole_term(), p3m_calc_kspace_forces(), p3m_calc_kspace_stress(), p3m_get_accuracy(), p3m_init(), p3m_mc_time(), p3m_mcr_time(), p3m_pair_energy(), p3m_scaleby_box_l(), p3m_set_params(), p3m_set_tune_params(), plate_energy(), rf_coulomb_pair_energy_no_cutoff(), rod_energy(), setup_P(), setup_PQ(), setup_Q(), setup_z_energy(), setup_z_force(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), tclcommand_integrate_set_npt_isotropic(), tclcommand_inter_coulomb_parse_dh(), tclcommand_inter_coulomb_parse_maggs(), tclcommand_inter_coulomb_parse_rf(), tclcommand_inter_parse_coulomb(), tclcommand_inter_parse_magnetic(), tclcommand_inter_print_all(), tclprint_to_result_CoulombIA(), tclprint_to_result_DipolarIA(), and z_energy().
| int ia_excl |
Switch for nonbonded interaction exclusion.
| double max_cut |
Maximal interaction cutoff (real space/short range interactions).
Definition at line 98 of file interaction_data.c.
| double max_cut_bonded |
Maximal interaction cutoff (real space/short range bonded interactions).
Definition at line 100 of file interaction_data.c.
Referenced by recalc_maximal_cutoff(), recalc_maximal_cutoff_bonded(), and recalc_maximal_cutoff_nonbonded().
| double max_cut_nonbonded |
Maximal interaction cutoff (real space/short range non-bonded interactions).
Definition at line 99 of file interaction_data.c.
Referenced by build_verlet_lists(), build_verlet_lists_and_calc_verlet_ia(), build_verlet_lists_and_calc_verlet_ia_iccp3m(), calculate_verlet_energies(), calculate_verlet_virials(), recalc_maximal_cutoff(), recalc_maximal_cutoff_nonbonded(), and tclcommand_analyze_parse_aggregation().
| double min_global_cut |
Minimal global interaction cutoff.
Particles with a distance smaller than this are guaranteed to be available on the same node (through ghosts).
Definition at line 96 of file interaction_data.c.
Referenced by recalc_global_maximal_nonbonded_cutoff(), tclcallback_min_global_cut(), and vs_relate_to().
| int n_bonded_ia |
number of bonded interactions.
Not used so far.
Definition at line 93 of file interaction_data.c.
Referenced by change_particle_bond(), collision_detection_set_params(), init_energies(), init_p_tensor(), init_virials(), make_bond_type_exist(), obsstat_realloc_and_clear(), recalc_maximal_cutoff_bonded(), tclcommand_analyze_parse_and_print_energy(), tclcommand_analyze_parse_and_print_pressure(), tclcommand_analyze_parse_and_print_stress_tensor(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), tclcommand_diamond(), tclcommand_icosaeder(), tclcommand_inter_print_all(), tclcommand_inter_print_bonded(), tclcommand_inter_print_partner_num(), and tclcommand_part_parse_bond().
Definition at line 68 of file interaction_data.c.
| int n_particle_types |
Maximal particle type seen so far.
Definition at line 67 of file interaction_data.c.
Referenced by calc_buck_cap_radii(), calc_comfixed(), calc_comforce(), calc_lj_cap_radii(), calc_ljangle_cap_radii(), calc_ljcos2_cap_radii(), calc_ljgen_cap_radii(), calc_morse_cap_radii(), calc_structurefactor(), check_tab_forcecap(), get_ia_param(), init_energies(), init_p_tensor(), init_p_tensor_non_bonded(), init_virials(), init_virials_non_bonded(), inter_dpd_init(), inter_dpd_switch_off(), inter_dpd_update_params(), make_particle_type_exist(), obsstat_nonbonded(), obsstat_nonbonded_inter(), obsstat_nonbonded_intra(), realloc_ia_params(), realloc_tf_params(), recalc_maximal_cutoff_nonbonded(), tclcommand_analyze_parse_and_print_energy(), tclcommand_analyze_parse_and_print_pressure(), tclcommand_analyze_parse_and_print_stress_tensor(), tclcommand_analyze_parse_gyration_tensor(), tclcommand_analyze_parse_holes(), tclcommand_analyze_print_all(), tclcommand_analyze_print_pressure_all(), tclcommand_analyze_print_stress_tensor_all(), and tclcommand_inter_print_all().
Array containing all tabulated energies.
Definition at line 108 of file interaction_data.c.
Referenced by mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), tabulated_pair_energy(), and tabulated_set_params().
Array containing all tabulated forces.
Definition at line 106 of file interaction_data.c.
Referenced by add_tabulated_pair_force(), check_tab_forcecap(), mpi_bcast_ia_params(), mpi_bcast_ia_params_slave(), tabulated_pair_energy(), and tabulated_set_params().
Definition at line 121 of file interaction_data.c.
Referenced by mpi_bcast_tf_params(), mpi_bcast_tf_params_slave(), and tf_set_params().
Array containing the thermodynamic forces.
Definition at line 120 of file interaction_data.c.
Referenced by mpi_bcast_tf_params(), mpi_bcast_tf_params_slave(), tf_profile(), and tf_set_params().
1.7.5.1