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66 lines
1.6 KiB
C++
66 lines
1.6 KiB
C++
//
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// Copyright (C) 2001-2008 Greg Landrum and Rational Discovery LLC
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//
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// @@ All Rights Reserved @@
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// This file is part of the RDKit.
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// The contents are covered by the terms of the BSD license
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// which is included in the file license.txt, found at the root
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// of the RDKit source tree.
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//
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/*! \file atomic_data.h
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\brief No user-serviceable parts inside
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This stuff is used by the PeriodicTable interface
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*/
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#ifndef __RD_ATOMIC_DATA_H
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#define __RD_ATOMIC_DATA_H
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#include <RDGeneral/types.h>
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namespace RDKit {
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extern const std::string periodicTableAtomData;
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class atomicData {
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public :
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atomicData(const std::string &dataLine);
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~atomicData() {};
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int AtomicNum() const { return anum;};
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int DefaultValence() const { return valence.front();};
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int NumValence() const { return static_cast<int>(valence.size());};
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const INT_VECT &ValenceList() const {
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return valence;
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};
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double Mass() const { return mass;};
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std::string Symbol() const {
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return symb;
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}
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double Rcov() const { return rCov; }
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double Rb0() const {return rB0;}
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double Rvdw() const { return rVdw;}
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int NumOuterShellElec() const { return nVal;}
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private:
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int anum; //atomic number
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std::string symb; // atomic symbol
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double rCov, rB0, rVdw; //radii
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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
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double mass; // atomic mass
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int nVal; // number of outer shell electrons
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};
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};
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#endif
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