BALL 1.5.0
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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)
 
double r0_sbmb
 
bool sbmb_exists
 
bool empirical
 

Detailed Description

Definition at line 191 of file MMFF94Parameters.h.

Constructor & Destructor Documentation

◆ BondData()

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

Member Data Documentation

◆ empirical

bool BALL::MMFF94StretchParameters::BondData::empirical

Definition at line 203 of file MMFF94Parameters.h.

◆ kb_normal

double BALL::MMFF94StretchParameters::BondData::kb_normal

Definition at line 195 of file MMFF94Parameters.h.

◆ kb_sbmb

double BALL::MMFF94StretchParameters::BondData::kb_sbmb

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

Definition at line 200 of file MMFF94Parameters.h.

◆ r0_normal

double BALL::MMFF94StretchParameters::BondData::r0_normal

Definition at line 196 of file MMFF94Parameters.h.

◆ r0_sbmb

double BALL::MMFF94StretchParameters::BondData::r0_sbmb

Definition at line 201 of file MMFF94Parameters.h.

◆ sbmb_exists

bool BALL::MMFF94StretchParameters::BondData::sbmb_exists

Definition at line 202 of file MMFF94Parameters.h.

◆ standard_bond_exists

bool BALL::MMFF94StretchParameters::BondData::standard_bond_exists

Definition at line 197 of file MMFF94Parameters.h.