/usr/include/rdkit/GraphMol/atomic_data.h is in librdkit-dev 201503-3.
This file is owned by root:root, with mode 0o644.
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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
*/
#ifndef __RD_ATOMIC_DATA_H
#define __RD_ATOMIC_DATA_H
#include <RDGeneral/types.h>
#include <map>
namespace RDKit {
extern const std::string periodicTableAtomData;
extern const std::string isotopesAtomData[];
class 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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