18 #ifndef __RD_ATOMIC_DATA_H 19 #define __RD_ATOMIC_DATA_H 39 int NumValence()
const {
return static_cast<int>(valence.size()); };
43 double Mass()
const {
return mass; };
45 std::string
Symbol()
const {
return symb; }
47 double Rcov()
const {
return rCov; }
49 double Rb0()
const {
return rB0; }
51 double Rvdw()
const {
return rVdw; }
60 std::map<unsigned int, std::pair<double, double> >
65 double rCov, rB0, rVdw;
72 double commonIsotopeMass;
const double electronMass
int MostCommonIsotope() const
const std::string periodicTableAtomData
int DefaultValence() const
int NumOuterShellElec() const
std::string Symbol() const
std::vector< int > INT_VECT
const INT_VECT & ValenceList() const
double MostCommonIsotopeMass() const
std::map< unsigned int, std::pair< double, double > > d_isotopeInfoMap
const std::string isotopesAtomData[]