BALL::MMFF94StretchParameters::BondData Struct Reference

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

List of all members.

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)
double	r0_sbmb
bool	sbmb_exists
bool	empirical

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Constructor & Destructor Documentation

BALL::MMFF94StretchParameters::BondData::BondData

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Member Data Documentation

bool BALL::MMFF94StretchParameters::BondData::empirical

double BALL::MMFF94StretchParameters::BondData::kb_normal

double BALL::MMFF94StretchParameters::BondData::kb_sbmb

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

double BALL::MMFF94StretchParameters::BondData::r0_normal

double BALL::MMFF94StretchParameters::BondData::r0_sbmb

bool BALL::MMFF94StretchParameters::BondData::sbmb_exists

bool BALL::MMFF94StretchParameters::BondData::standard_bond_exists