BALL::MMFF94StretchParameters::BondData Struct Reference

#include <BALL/MOLMEC/MMFF94/MMFF94Parameters.h>

Public Member Functions
	BondData ()

Public Attributes
double	kb_normal
double	r0_normal
bool	standard_bond_exists
double	kb_sbmb
	parameters for optinal single-bond–multiple bond cases (see MMFFPROP.PAR) More...
double	r0_sbmb
bool	sbmb_exists
bool	empirical

Detailed Description

Definition at line 194 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

BALL::MMFF94StretchParameters::BondData::BondData

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Member Data Documentation

bool BALL::MMFF94StretchParameters::BondData::empirical

Definition at line 206 of file MMFF94Parameters.h.

double BALL::MMFF94StretchParameters::BondData::kb_normal

Definition at line 198 of file MMFF94Parameters.h.

double BALL::MMFF94StretchParameters::BondData::kb_sbmb

parameters for optinal single-bond–multiple bond cases (see MMFFPROP.PAR)

Definition at line 203 of file MMFF94Parameters.h.

double BALL::MMFF94StretchParameters::BondData::r0_normal

Definition at line 199 of file MMFF94Parameters.h.

double BALL::MMFF94StretchParameters::BondData::r0_sbmb

Definition at line 204 of file MMFF94Parameters.h.

bool BALL::MMFF94StretchParameters::BondData::sbmb_exists

Definition at line 205 of file MMFF94Parameters.h.

bool BALL::MMFF94StretchParameters::BondData::standard_bond_exists

Definition at line 200 of file MMFF94Parameters.h.