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//
// Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
//
// @@ All Rights Reserved @@
// This file is part of the RDKit.
// The contents are covered by the terms of the BSD license
// which is included in the file license.txt, found at the root
// of the RDKit source tree.
//
/*! \file atomic_data.h
\brief No user-serviceable parts inside
This stuff is used by the PeriodicTable interface
*/
#include <RDGeneral/export.h>
#ifndef __RD_ATOMIC_DATA_H
#define __RD_ATOMIC_DATA_H
#include <RDGeneral/types.h>
#include <map>
namespace RDKit {
RDKIT_GRAPHMOL_EXPORT extern const std::string periodicTableAtomData;
RDKIT_GRAPHMOL_EXPORT extern const std::string isotopesAtomData[];
namespace constants {
RDKIT_GRAPHMOL_EXPORT extern const double electronMass;
}
class RDKIT_GRAPHMOL_EXPORT atomicData {
public:
atomicData(const std::string &dataLine);
~atomicData(){};
int AtomicNum() const { return anum; };
int DefaultValence() const { return valence.front(); };
int NumValence() const { return static_cast<int>(valence.size()); };
const INT_VECT &ValenceList() const { return valence; };
double Mass() const { return mass; };
std::string Symbol() const { return symb; }
double Rcov() const { return rCov; }
double Rb0() const { return rB0; }
double Rvdw() const { return rVdw; }
int NumOuterShellElec() const { return nVal; }
int MostCommonIsotope() const { return commonIsotope; }
double MostCommonIsotopeMass() const { return commonIsotopeMass; }
// maps isotope number -> mass
std::map<unsigned int, std::pair<double, double> >
d_isotopeInfoMap; // available isotopes
private:
int anum; // atomic number
std::string symb; // atomic symbol
double rCov, rB0, rVdw; // radii
INT_VECT valence; // list of all valences, the first one is the default
// valence, -1 at the end signifies that any upper valence
// is tolerated
double mass; // atomic mass
int nVal; // number of outer shell electrons
int commonIsotope; // most comon isotope
double commonIsotopeMass; // most comon isotope
};
};
#endif
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