field containing the interaction parameters for nonbonded interactions. More...

#include <interaction_data.h>

Data Fields
int	particlesInteract
	flag that tells whether there is any short-ranged interaction, i.e.
double	max_cut
	maximal cutoff for this pair of particle types.
int	rf_on
int	mol_cut_type
double	mol_cut_cutoff
double	TUNABLE_SLIP_temp
double	TUNABLE_SLIP_gamma
double	TUNABLE_SLIP_r_cut
double	TUNABLE_SLIP_time
double	TUNABLE_SLIP_vx
double	TUNABLE_SLIP_vy
double	TUNABLE_SLIP_vz
double	REACTION_range
Lennard-Jones with shift
double	LJ_eps
double	LJ_sig
double	LJ_cut
double	LJ_shift
double	LJ_offset
double	LJ_capradius
double	LJ_min
Generic Lennard-Jones with shift
double	LJGEN_eps
double	LJGEN_sig
double	LJGEN_cut
double	LJGEN_shift
double	LJGEN_offset
double	LJGEN_capradius
int	LJGEN_a1
int	LJGEN_a2
double	LJGEN_b1
double	LJGEN_b2
Directional Lennard-Jones
double	LJANGLE_eps
double	LJANGLE_sig
double	LJANGLE_cut
int	LJANGLE_bonded1type
int	LJANGLE_bonded1pos
int	LJANGLE_bonded1neg
int	LJANGLE_bonded2pos
int	LJANGLE_bonded2neg
double	LJANGLE_capradius
double	LJANGLE_z0
double	LJANGLE_dz
double	LJANGLE_kappa
double	LJANGLE_epsprime
smooth step potential
double	SmSt_eps
double	SmSt_sig
double	SmSt_cut
double	SmSt_d
int	SmSt_n
double	SmSt_k0
Hertzian potential
double	Hertzian_eps
double	Hertzian_sig
Gaussian potential
double	Gaussian_eps
double	Gaussian_sig
double	Gaussian_cut
BMHTF NaCl potential
double	BMHTF_A
double	BMHTF_B
double	BMHTF_C
double	BMHTF_D
double	BMHTF_sig
double	BMHTF_cut
double	BMHTF_computed_shift
Morse potential
double	MORSE_eps
double	MORSE_alpha
double	MORSE_rmin
double	MORSE_cut
double	MORSE_rest
double	MORSE_capradius
Buckingham potential
double	BUCK_A
double	BUCK_B
double	BUCK_C
double	BUCK_D
double	BUCK_cut
double	BUCK_discont
double	BUCK_shift
double	BUCK_capradius
double	BUCK_F1
double	BUCK_F2
soft-sphere potential
double	soft_a
double	soft_n
double	soft_cut
double	soft_offset
hat potential
double	HAT_Fmax
double	HAT_r
Lennard-Jones+Cos potential
double	LJCOS_eps
double	LJCOS_sig
double	LJCOS_cut
double	LJCOS_offset
double	LJCOS_alfa
double	LJCOS_beta
double	LJCOS_rmin
Lennard-Jones with a different Cos potential
double	LJCOS2_eps
double	LJCOS2_sig
double	LJCOS2_cut
double	LJCOS2_offset
double	LJCOS2_w
double	LJCOS2_rchange
double	LJCOS2_capradius
Gay-Berne potential
double	GB_eps
double	GB_sig
double	GB_cut
double	GB_k1
double	GB_k2
double	GB_mu
double	GB_nu
double	GB_chi1
double	GB_chi2
Tabulated potential
int	TAB_npoints
int	TAB_startindex
double	TAB_minval
double	TAB_minval2
double	TAB_maxval
double	TAB_stepsize
char	TAB_filename [MAXLENGTH_TABFILE_NAME]
center of mass directed force
int	COMFORCE_flag
int	COMFORCE_dir
double	COMFORCE_force
double	COMFORCE_fratio
int	COMFIXED_flag
DPD as interaction
double	dpd_gamma
double	dpd_r_cut
int	dpd_wf
double	dpd_pref1
double	dpd_pref2
double	dpd_tgamma
double	dpd_tr_cut
int	dpd_twf
double	dpd_pref3
double	dpd_pref4

Detailed Description

field containing the interaction parameters for nonbonded interactions.

Access via get_ia_param(i, j), i,j < n_particle_types

Definition at line 196 of file interaction_data.h.

Field Documentation

double IA_parameters::BMHTF_A

Definition at line 294 of file interaction_data.h.

Referenced by add_BMHTF_pair_force(), BMHTF_pair_energy(), BMHTF_set_params(), initialize_ia_params(), and tclprint_to_result_BMHTFIA().

double IA_parameters::BMHTF_B

Definition at line 295 of file interaction_data.h.

Referenced by add_BMHTF_pair_force(), BMHTF_pair_energy(), BMHTF_set_params(), initialize_ia_params(), and tclprint_to_result_BMHTFIA().

double IA_parameters::BMHTF_C

Definition at line 296 of file interaction_data.h.

Referenced by add_BMHTF_pair_force(), BMHTF_pair_energy(), BMHTF_set_params(), initialize_ia_params(), and tclprint_to_result_BMHTFIA().

double IA_parameters::BMHTF_computed_shift

Definition at line 300 of file interaction_data.h.

Referenced by BMHTF_pair_energy(), BMHTF_set_params(), and initialize_ia_params().

double IA_parameters::BMHTF_cut

Definition at line 299 of file interaction_data.h.

Referenced by BMHTF_set_params(), initialize_ia_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_BMHTFIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::BMHTF_D

Definition at line 297 of file interaction_data.h.

Referenced by add_BMHTF_pair_force(), BMHTF_pair_energy(), BMHTF_set_params(), initialize_ia_params(), and tclprint_to_result_BMHTFIA().

double IA_parameters::BMHTF_sig

Definition at line 298 of file interaction_data.h.

Referenced by add_BMHTF_pair_force(), BMHTF_pair_energy(), BMHTF_set_params(), initialize_ia_params(), and tclprint_to_result_BMHTFIA().

double IA_parameters::BUCK_A

Definition at line 319 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_B

Definition at line 320 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_C

Definition at line 321 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_capradius

Definition at line 326 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_cut

Definition at line 323 of file interaction_data.h.

Referenced by buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_buckIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::BUCK_D

Definition at line 322 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_discont

Definition at line 324 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_F1

Definition at line 327 of file interaction_data.h.

Referenced by buck_pair_energy(), buckingham_set_params(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_F2

Definition at line 328 of file interaction_data.h.

Referenced by add_buck_pair_force(), buck_pair_energy(), buckingham_set_params(), calc_buck_cap_radii(), initialize_ia_params(), and tclprint_to_result_buckIA().

double IA_parameters::BUCK_shift

Definition at line 325 of file interaction_data.h.

Referenced by buck_pair_energy(), buckingham_set_params(), initialize_ia_params(), and tclprint_to_result_buckIA().

int IA_parameters::COMFIXED_flag

Definition at line 419 of file interaction_data.h.

Referenced by calc_comfixed(), comfixed_set_params(), initialize_ia_params(), tclprint_to_result_comfixedIA(), and tclprint_to_result_NonbondedIA().

int IA_parameters::COMFORCE_dir

Definition at line 410 of file interaction_data.h.

Referenced by calc_comforce(), comforce_set_params(), initialize_ia_params(), and tclprint_to_result_comforceIA().

int IA_parameters::COMFORCE_flag

Definition at line 409 of file interaction_data.h.

Referenced by calc_comforce(), comforce_set_params(), initialize_ia_params(), tclprint_to_result_comforceIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::COMFORCE_force

Definition at line 411 of file interaction_data.h.

Referenced by calc_comforce(), comforce_set_params(), initialize_ia_params(), and tclprint_to_result_comforceIA().

double IA_parameters::COMFORCE_fratio

Definition at line 412 of file interaction_data.h.

Referenced by calc_comforce(), comforce_set_params(), initialize_ia_params(), and tclprint_to_result_comforceIA().

double IA_parameters::dpd_gamma

Definition at line 426 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), inter_dpd_switch_off(), and tclprint_to_result_inter_dpdIA().

double IA_parameters::dpd_pref1

Definition at line 429 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), and inter_dpd_switch_off().

double IA_parameters::dpd_pref2

Definition at line 430 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), inter_dpd_switch_off(), and inter_dpd_update_params().

double IA_parameters::dpd_pref3

Definition at line 434 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), and inter_dpd_switch_off().

double IA_parameters::dpd_pref4

Definition at line 435 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), inter_dpd_switch_off(), and inter_dpd_update_params().

double IA_parameters::dpd_r_cut

Definition at line 427 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), inter_dpd_switch_off(), inter_dpd_update_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_inter_dpdIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::dpd_tgamma

Definition at line 431 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), inter_dpd_switch_off(), and tclprint_to_result_inter_dpdIA().

double IA_parameters::dpd_tr_cut

Definition at line 432 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), initialize_ia_params(), inter_dpd_init(), inter_dpd_set_params(), inter_dpd_switch_off(), inter_dpd_update_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_inter_dpdIA(), and tclprint_to_result_NonbondedIA().

int IA_parameters::dpd_twf

Definition at line 433 of file interaction_data.h.

Referenced by add_inter_dpd_pair_force(), inter_dpd_set_params(), inter_dpd_switch_off(), and tclprint_to_result_inter_dpdIA().

int IA_parameters::dpd_wf

Definition at line 428 of file interaction_data.h.

Referenced by initialize_ia_params(), inter_dpd_set_params(), inter_dpd_switch_off(), and tclprint_to_result_inter_dpdIA().

double IA_parameters::Gaussian_cut

Definition at line 287 of file interaction_data.h.

Referenced by gaussian_set_params(), initialize_ia_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_GaussianIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::Gaussian_eps

Definition at line 285 of file interaction_data.h.

Referenced by add_gaussian_pair_force(), gaussian_pair_energy(), gaussian_set_params(), initialize_ia_params(), and tclprint_to_result_GaussianIA().

double IA_parameters::Gaussian_sig

Definition at line 286 of file interaction_data.h.

Referenced by add_gaussian_pair_force(), gaussian_pair_energy(), gaussian_set_params(), initialize_ia_params(), and tclprint_to_result_GaussianIA().

double IA_parameters::GB_chi1

Definition at line 386 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_chi2

Definition at line 387 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_cut

Definition at line 381 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_gbIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::GB_eps

Definition at line 379 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_k1

Definition at line 382 of file interaction_data.h.

Referenced by gay_berne_set_params(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_k2

Definition at line 383 of file interaction_data.h.

Referenced by gay_berne_set_params(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_mu

Definition at line 384 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_nu

Definition at line 385 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::GB_sig

Definition at line 380 of file interaction_data.h.

Referenced by add_gb_pair_force(), gay_berne_set_params(), gb_pair_energy(), initialize_ia_params(), and tclprint_to_result_gbIA().

double IA_parameters::HAT_Fmax

Definition at line 345 of file interaction_data.h.

Referenced by add_hat_pair_force(), hat_pair_energy(), hat_set_params(), initialize_ia_params(), and tclprint_to_result_hatIA().

double IA_parameters::HAT_r

Definition at line 346 of file interaction_data.h.

Referenced by add_hat_pair_force(), hat_pair_energy(), hat_set_params(), initialize_ia_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_hatIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::Hertzian_eps

Definition at line 277 of file interaction_data.h.

Referenced by add_hertzian_pair_force(), hertzian_pair_energy(), hertzian_set_params(), initialize_ia_params(), and tclprint_to_result_HertzianIA().

double IA_parameters::Hertzian_sig

Definition at line 278 of file interaction_data.h.

Referenced by add_hertzian_pair_force(), hertzian_pair_energy(), hertzian_set_params(), initialize_ia_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_HertzianIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::LJ_capradius

Definition at line 219 of file interaction_data.h.

Referenced by add_lj_pair_force(), add_ljcos_pair_force(), calc_lj_cap_radii(), calc_subt_lj_pair_force(), initialize_ia_params(), lennard_jones_set_params(), lj_pair_energy(), subt_lj_pair_energy(), and tclprint_to_result_ljIA().

double IA_parameters::LJ_cut

Definition at line 216 of file interaction_data.h.

Referenced by initialize_ia_params(), lennard_jones_set_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_ljIA(), tclprint_to_result_NonbondedIA(), and test_mesh_elements().

double IA_parameters::LJ_eps

Definition at line 214 of file interaction_data.h.

Referenced by add_lj_pair_force(), add_ljcos_pair_force(), calc_lj_cap_radii(), calc_subt_lj_pair_force(), initialize_ia_params(), lennard_jones_set_params(), lj_pair_energy(), subt_lj_pair_energy(), and tclprint_to_result_ljIA().

double IA_parameters::LJ_min

Definition at line 220 of file interaction_data.h.

Referenced by add_lj_pair_force(), initialize_ia_params(), lennard_jones_set_params(), lj_pair_energy(), and tclprint_to_result_ljIA().

double IA_parameters::LJ_offset

Definition at line 218 of file interaction_data.h.

Referenced by add_lj_pair_force(), calc_subt_lj_pair_force(), initialize_ia_params(), lennard_jones_set_params(), lj_pair_energy(), recalc_maximal_cutoff_nonbonded(), subt_lj_pair_energy(), tclprint_to_result_ljIA(), and test_mesh_elements().

double IA_parameters::LJ_shift

Definition at line 217 of file interaction_data.h.

Referenced by initialize_ia_params(), lennard_jones_set_params(), lj_pair_energy(), subt_lj_pair_energy(), and tclprint_to_result_ljIA().

double IA_parameters::LJ_sig

Definition at line 215 of file interaction_data.h.

Referenced by add_lj_pair_force(), add_ljcos_pair_force(), calc_lj_cap_radii(), calc_subt_lj_pair_force(), initialize_ia_params(), lennard_jones_set_params(), lj_pair_energy(), subt_lj_pair_energy(), and tclprint_to_result_ljIA().

int IA_parameters::LJANGLE_bonded1neg

Definition at line 249 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

int IA_parameters::LJANGLE_bonded1pos

Definition at line 248 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

int IA_parameters::LJANGLE_bonded1type

Definition at line 247 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), and ljangle_set_params().

int IA_parameters::LJANGLE_bonded2neg

Definition at line 251 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

int IA_parameters::LJANGLE_bonded2pos

Definition at line 250 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_capradius

Definition at line 253 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), calc_ljangle_cap_radii(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_cut

Definition at line 245 of file interaction_data.h.

Referenced by initialize_ia_params(), ljangle_set_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_ljangleIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::LJANGLE_dz

Definition at line 256 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_eps

Definition at line 243 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), calc_ljangle_cap_radii(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_epsprime

Definition at line 258 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_kappa

Definition at line 257 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_sig

Definition at line 244 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), calc_ljangle_cap_radii(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJANGLE_z0

Definition at line 255 of file interaction_data.h.

Referenced by add_ljangle_pair_force(), initialize_ia_params(), ljangle_pair_energy(), ljangle_set_params(), and tclprint_to_result_ljangleIA().

double IA_parameters::LJCOS2_capradius

Definition at line 372 of file interaction_data.h.

Referenced by add_ljcos2_pair_force(), calc_ljcos2_cap_radii(), initialize_ia_params(), and ljcos2_pair_energy().

double IA_parameters::LJCOS2_cut

Definition at line 368 of file interaction_data.h.

Referenced by initialize_ia_params(), ljcos2_set_params(), recalc_maximal_cutoff_nonbonded(), and tclprint_to_result_NonbondedIA().

double IA_parameters::LJCOS2_eps

Definition at line 366 of file interaction_data.h.

Referenced by add_ljcos2_pair_force(), calc_ljcos2_cap_radii(), initialize_ia_params(), ljcos2_pair_energy(), ljcos2_set_params(), and tclprint_to_result_ljcos2IA().

double IA_parameters::LJCOS2_offset

Definition at line 369 of file interaction_data.h.

Referenced by add_ljcos2_pair_force(), initialize_ia_params(), ljcos2_pair_energy(), ljcos2_set_params(), recalc_maximal_cutoff_nonbonded(), and tclprint_to_result_ljcos2IA().

double IA_parameters::LJCOS2_rchange

Definition at line 371 of file interaction_data.h.

Referenced by add_ljcos2_pair_force(), initialize_ia_params(), ljcos2_pair_energy(), and ljcos2_set_params().

double IA_parameters::LJCOS2_sig

Definition at line 367 of file interaction_data.h.

Referenced by add_ljcos2_pair_force(), calc_ljcos2_cap_radii(), initialize_ia_params(), ljcos2_pair_energy(), ljcos2_set_params(), and tclprint_to_result_ljcos2IA().

double IA_parameters::LJCOS2_w

Definition at line 370 of file interaction_data.h.

Referenced by add_ljcos2_pair_force(), initialize_ia_params(), ljcos2_pair_energy(), ljcos2_set_params(), and tclprint_to_result_ljcos2IA().

double IA_parameters::LJCOS_alfa

Definition at line 357 of file interaction_data.h.

Referenced by add_ljcos_pair_force(), initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), and tclprint_to_result_ljcosIA().

double IA_parameters::LJCOS_beta

Definition at line 358 of file interaction_data.h.

Referenced by add_ljcos_pair_force(), initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), and tclprint_to_result_ljcosIA().

double IA_parameters::LJCOS_cut

Definition at line 355 of file interaction_data.h.

Referenced by initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_ljcosIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::LJCOS_eps

Definition at line 353 of file interaction_data.h.

Referenced by add_ljcos_pair_force(), initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), and tclprint_to_result_ljcosIA().

double IA_parameters::LJCOS_offset

Definition at line 356 of file interaction_data.h.

Referenced by add_ljcos_pair_force(), initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), recalc_maximal_cutoff_nonbonded(), and tclprint_to_result_ljcosIA().

double IA_parameters::LJCOS_rmin

Definition at line 359 of file interaction_data.h.

Referenced by add_ljcos_pair_force(), initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), and tclprint_to_result_ljcosIA().

double IA_parameters::LJCOS_sig

Definition at line 354 of file interaction_data.h.

Referenced by add_ljcos_pair_force(), initialize_ia_params(), lj_cos_set_params(), ljcos_pair_energy(), and tclprint_to_result_ljcosIA().

int IA_parameters::LJGEN_a1

Definition at line 233 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

int IA_parameters::LJGEN_a2

Definition at line 234 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_b1

Definition at line 235 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_b2

Definition at line 236 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_capradius

Definition at line 232 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_cut

Definition at line 229 of file interaction_data.h.

Referenced by initialize_ia_params(), ljgen_set_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_ljgenIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::LJGEN_eps

Definition at line 227 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_offset

Definition at line 231 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), recalc_maximal_cutoff_nonbonded(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_shift

Definition at line 230 of file interaction_data.h.

Referenced by initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::LJGEN_sig

Definition at line 228 of file interaction_data.h.

Referenced by add_ljgen_pair_force(), calc_ljgen_cap_radii(), initialize_ia_params(), ljgen_pair_energy(), ljgen_set_params(), and tclprint_to_result_ljgenIA().

double IA_parameters::max_cut

maximal cutoff for this pair of particle types.

This contains contributions from the short-ranged interactions, plus any cutoffs from global interactions like electrostatics.

Definition at line 209 of file interaction_data.h.

Referenced by build_verlet_lists(), build_verlet_lists_and_calc_verlet_ia(), build_verlet_lists_and_calc_verlet_ia_iccp3m(), calc_link_cell_iccp3m(), initialize_ia_params(), and recalc_maximal_cutoff_nonbonded().

double IA_parameters::mol_cut_cutoff

Definition at line 445 of file interaction_data.h.

Referenced by initialize_ia_params(), molcut_set_params(), recalc_maximal_cutoff_nonbonded(), and tclprint_to_result_molcutIA().

int IA_parameters::mol_cut_type

Definition at line 444 of file interaction_data.h.

Referenced by checkIfParticlesInteractViaMolCut(), checkIfParticlesInteractViaMolCut_partcfg(), initialize_ia_params(), molcut_set_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_molcutIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::MORSE_alpha

Definition at line 308 of file interaction_data.h.

Referenced by add_morse_pair_force(), calc_morse_cap_radii(), initialize_ia_params(), morse_pair_energy(), morse_set_params(), and tclprint_to_result_morseIA().

double IA_parameters::MORSE_capradius

Definition at line 312 of file interaction_data.h.

Referenced by add_morse_pair_force(), calc_morse_cap_radii(), initialize_ia_params(), morse_pair_energy(), morse_set_params(), and tclprint_to_result_morseIA().

double IA_parameters::MORSE_cut

Definition at line 310 of file interaction_data.h.

Referenced by initialize_ia_params(), morse_set_params(), recalc_maximal_cutoff_nonbonded(), tclprint_to_result_morseIA(), and tclprint_to_result_NonbondedIA().

double IA_parameters::MORSE_eps

Definition at line 307 of file interaction_data.h.

Referenced by add_morse_pair_force(), calc_morse_cap_radii(), initialize_ia_params(), morse_pair_energy(), morse_set_params(), and tclprint_to_result_morseIA().

double IA_parameters::MORSE_rest

Definition at line 311 of file interaction_data.h.

Referenced by initialize_ia_params(), morse_pair_energy(), and morse_set_params().

double IA_parameters::MORSE_rmin

Definition at line 309 of file interaction_data.h.

Referenced by add_morse_pair_force(), calc_morse_cap_radii(), initialize_ia_params(), morse_pair_energy(), morse_set_params(), and tclprint_to_result_morseIA().

int IA_parameters::particlesInteract

flag that tells whether there is any short-ranged interaction, i.e.

one that contributes to the "nonbonded" section of the energy/pressure. Note that even if there is no short-ranged interaction present, the max_cut can be non-zero due to e.g. electrostatics.

Definition at line 203 of file interaction_data.h.

Referenced by checkIfInteraction(), initialize_ia_params(), and recalc_maximal_cutoff_nonbonded().

double IA_parameters::REACTION_range

Definition at line 473 of file interaction_data.h.

Referenced by initialize_ia_params(), local_setup_reaction(), and recalc_maximal_cutoff_nonbonded().

int IA_parameters::rf_on

Definition at line 440 of file interaction_data.h.

Referenced by add_interrf_pair_force(), initialize_ia_params(), interrf_pair_energy(), interrf_set_params(), tclprint_to_result_interrfIA(), and tclprint_to_result_NonbondedIA().