18 #ifndef __RD_ATOMIC_DATA_H 19 #define __RD_ATOMIC_DATA_H 37 int NumValence()
const {
return static_cast<int>(valence.size());};
43 double Mass()
const {
return mass;};
49 double Rcov()
const {
return rCov; }
51 double Rb0()
const {
return rB0;}
53 double Rvdw()
const {
return rVdw;}
66 double rCov, rB0, rVdw;
71 double commonIsotopeMass;
int MostCommonIsotope() const
const std::string periodicTableAtomData
int NumOuterShellElec() const
std::vector< int > INT_VECT
Includes a bunch of functionality for handling Atom and Bond queries.
atomicData(const std::string &dataLine)
std::string Symbol() const
double MostCommonIsotopeMass() const
int DefaultValence() const
std::map< unsigned int, std::pair< double, double > > d_isotopeInfoMap
const INT_VECT & ValenceList() const
const std::string isotopesAtomData[]