Defines parameters for a bonded interaction. More...

#include <interaction_data.h>

Data Fields
int	type
	bonded interaction type.
int	num
	(Number of particles - 1) interacting for that type
union {
struct {
double k
double drmax
double r0
double drmax2
double drmax2i
} fene
	Parameters for FENE bond Potential.
struct {
double r0
double ks
} stretching_force
	Parameters for stretching_force.
struct {
double A0_l
double ka_l
} area_force_local
	Parameters for area_force_local.
struct {
double A0_g
double ka_g
} area_force_global
	Parameters for area_force_global.
struct {
double phi0
double kb
} bending_force
	Parameters for bending_force.
struct {
double V0
double kv
} volume_force
	Parameters for volume_force.
struct {
double k
double r
double r_cut
} harmonic
	Parameters for harmonic bond Potential.
struct {
double bend
double phi0
double cos_phi0
double sin_phi0
} angle
	Parameters for three body angular potential (bond-angle potentials).
struct {
double bend
double phi0
} angle_harmonic
	Parameters for three body angular potential (bond_angle_harmonic).
struct {
double bend
double phi0
double cos_phi0
double sin_phi0
} angle_cosine
	Parameters for three body angular potential (bond_angle_cosine).
struct {
double bend
double phi0
double cos_phi0
} angle_cossquare
	Parameters for three body angular potential (bond_angle_cossquare).
struct {
double mult
double bend
double phase
} dihedral
	Parameters for four body angular potential (dihedral-angle potentials).
struct {
char * filename
int type
int npoints
double minval
double maxval
double invstepsize
double * f
double * e
} tab
	Parameters for n-body tabulated potential (n=2,3,4).
struct {
char * filename
int type
double maxval
int noverlaps
double * para_a
double * para_b
double * para_c
} overlap
	Parameters for n-body overlapped potential (n=2,3,4).
struct {
double k
double r
double r2
} subt_lj
	Dummy parameters for -LJ Potential.
struct {
double d2
	Length of rigid bond/Constrained Bond.
double p_tol
	Positional Tolerance/Accuracy value for termination of RATTLE/SHAKE iterations during position corrections.
double v_tol
	Velocity Tolerance/Accuracy for termination of RATTLE/SHAKE iterations during velocity corrections.
} rigid_bond
	Parameters for the rigid_bond/SHAKE/RATTLE ALGORITHM.
struct {
double bend
double phimin
double distmin
double phimax
double distmax
double cos_phi0
double sin_phi0
} angledist
	Parameters for three body angular potential (bond-angle potentials) that depends on distance to wall constraint.
struct {
double bend
double phi0
double distmin
double distmax
} endangledist
	Parameters for chainend angular potential with wall.
}	p
	union to store the different bonded interaction parameters.

Detailed Description

Defines parameters for a bonded interaction.

Definition at line 524 of file interaction_data.h.

Field Documentation

double Bonded_ia_parameters::A0_g

Definition at line 557 of file interaction_data.h.

double Bonded_ia_parameters::A0_l

Definition at line 552 of file interaction_data.h.

struct { ... } Bonded_ia_parameters::angle

Parameters for three body angular potential (bond-angle potentials).

ATTENTION: Note that there are different implementations of the bond angle potential which you may chose with a compiler flag in the file config.h ! bend - bending constant. phi0 - equilibrium angle (default is 180 degrees / Pi)

Referenced by angle_energy(), angle_set_params(), calc_angle_3body_forces(), calc_angle_force(), and tclprint_to_result_angleIA().

struct { ... } Bonded_ia_parameters::angle_cosine

Parameters for three body angular potential (bond_angle_cosine).

bend - bending constant. phi0 - equilibrium angle (default is 180 degrees / Pi)

Referenced by angle_cosine_energy(), angle_cosine_set_params(), calc_angle_cosine_3body_forces(), calc_angle_cosine_force(), and tclprint_to_result_angle_cosineIA().

struct { ... } Bonded_ia_parameters::angle_cossquare

Parameters for three body angular potential (bond_angle_cossquare).

bend - bending constant. phi0 - equilibrium angle (default is 180 degrees / Pi)

Referenced by angle_cossquare_energy(), angle_cossquare_set_params(), calc_angle_cossquare_3body_forces(), calc_angle_cossquare_force(), and tclprint_to_result_angle_cossquareIA().

struct { ... } Bonded_ia_parameters::angle_harmonic

Parameters for three body angular potential (bond_angle_harmonic).

bend - bending constant. phi0 - equilibrium angle (default is 180 degrees / Pi)

Referenced by angle_harmonic_energy(), angle_harmonic_set_params(), calc_angle_harmonic_3body_forces(), calc_angle_harmonic_force(), and tclprint_to_result_angle_harmonicIA().

struct { ... } Bonded_ia_parameters::angledist

Parameters for three body angular potential (bond-angle potentials) that depends on distance to wall constraint.

ATTENTION: Note that there are different implementations of the bond angle potential which you may chose with a compiler flag in the file config.h ! bend - bending constant. phi0 - equilibrium angle (default is 180 degrees / Pi) dist0 - equilibrium distance (no default)

Referenced by angledist_energy(), angledist_set_params(), calc_angledist_force(), calc_angledist_param(), and tclprint_to_result_angledistIA().

struct { ... } Bonded_ia_parameters::area_force_global

Parameters for area_force_global.

Referenced by add_area_global_force(), area_force_global_set_params(), and tclprint_to_result_areaforceglobalIA().

struct { ... } Bonded_ia_parameters::area_force_local

Parameters for area_force_local.

Referenced by area_force_local_set_params(), calc_area_force_local(), calc_area_force_local_complicated(), and tclprint_to_result_areaforcelocalIA().

double Bonded_ia_parameters::bend

Definition at line 585 of file interaction_data.h.

struct { ... } Bonded_ia_parameters::bending_force

Parameters for bending_force.

Referenced by bending_force_set_params(), calc_bending_force(), and tclprint_to_result_bendingforceIA().