mirror of
https://github.com/rdkit/rdkit.git
synced 2026-06-04 21:54:27 +08:00
74 lines
2.0 KiB
C++
74 lines
2.0 KiB
C++
//
|
|
// 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
|