bool Bond::Match(Bond const *what) const{
bool res;
if(getBondType()==Bond::UNSPECIFIED ||
what->getBondType()==Bond::UNSPECIFIED){
res = true;
} else {
res = getBondType() == what->getBondType();
}
return res;
};
double Bond::getValenceContrib(const Atom *atom) const {
switch(getBondType()){
case UNSPECIFIED: return 0; break;
case IONIC: return 0; break;
case SINGLE: return 1; break;
case DOUBLE: return 2; break;
case TRIPLE: return 3; break;
case QUADRUPLE: return 4; break;
case QUINTUPLE: return 5; break;
case HEXTUPLE: return 6; break;
case ONEANDAHALF: return 1.5; break;
case TWOANDAHALF: return 2.5; break;
case THREEANDAHALF: return 3.5; break;
case FOURANDAHALF: return 4.5; break;
case FIVEANDAHALF: return 5.5; break;
case AROMATIC: return 1.5; break;
case DATIVEONE:
if(atom->getIdx()==getEndAtomIdx())return 1.0;
else return 0.0;
break;
case DATIVE:
if(atom->getIdx()==getEndAtomIdx())return 1.0;
else return 0.0;
break;
case ZERO: return 0; break;
default:
UNDER_CONSTRUCTION("Bad bond type");
}
}
void SubstanceGroup::addCState(unsigned int bondIdx,
const RDGeom::Point3D &vector) {
PRECONDITION(dp_mol, "bad mol");
PRECONDITION(!d_bonds.empty(), "no bonds");
if (getBondType(bondIdx) != SubstanceGroup::BondType::XBOND) {
std::ostringstream errout;
errout << "Bond with index " << bondIdx
<< " is not an XBOND for current SubstanceGroup";
throw SubstanceGroupException(errout.str());
}
d_cstates.push_back({bondIdx, vector});
}
double Bond::getBondTypeAsDouble() const {
switch(getBondType()){
case UNSPECIFIED: return 0; break;
case IONIC: return 0; break;
case SINGLE: return 1; break;
case DOUBLE: return 2; break;
case TRIPLE: return 3; break;
case QUADRUPLE: return 4; break;
case QUINTUPLE: return 5; break;
case HEXTUPLE: return 6; break;
case ONEANDAHALF: return 1.5; break;
case TWOANDAHALF: return 2.5; break;
case THREEANDAHALF: return 3.5; break;
case FOURANDAHALF: return 4.5; break;
case FIVEANDAHALF: return 5.5; break;
case AROMATIC: return 1.5; break;
case DATIVEONE: return 1.0; break; // FIX: this should probably be different
case DATIVE: return 1.0; break; //FIX: again probably wrong
case ZERO: return 0; break;
default:
UNDER_CONSTRUCTION("Bad bond type");
}
}
