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

Constructor & Destructor Documentation

BALL::MMFF94StretchParameters::BondData::BondData ( )

Member Data Documentation

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