double OBBond::GetEquibLength() const
{
const OBAtom *begin, *end;
begin = GetBeginAtom();
end = GetEndAtom();
double length = CorrectedBondRad(begin->GetAtomicNum(), begin->GetHyb())
+ CorrectedBondRad(end->GetAtomicNum(), end->GetHyb());
if (IsAromatic())
return length * 0.93;
switch (_order) {
case 3:
return length * 0.87;
case 2:
return length * 0.91;
}
return length;
}
double OBBond::GetEquibLength() const
{
double length;
const OBAtom *begin, *end;
// CorrectedBondRad will always return a # now
// if (!CorrectedBondRad(GetBeginAtom(),rad1)) return(0.0);
// if (!CorrectedBondRad(GetEndAtom(),rad2)) return(0.0);
begin = GetBeginAtom();
end = GetEndAtom();
length = etab.CorrectedBondRad(begin->GetAtomicNum(), begin->GetHyb())
+ etab.CorrectedBondRad(end->GetAtomicNum(), end->GetHyb());
if (IsAromatic())
length *= 0.93;
else if (GetBO() == 2)
length *= 0.91;
else if (GetBO() == 3)
length *= 0.87;
return(length);
}