Gabriele Cosmo
100 lines
3.9 KiB
C++
100 lines
3.9 KiB
C++
//
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// ********************************************************************
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// * License and Disclaimer *
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// * *
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// * The Geant4 software is copyright of the Copyright Holders of *
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// * the Geant4 Collaboration. It is provided under the terms and *
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// * conditions of the Geant4 Software License, included in the file *
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// * LICENSE and available at http://cern.ch/geant4/license . These *
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// * include a list of copyright holders. *
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// * *
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// * Neither the authors of this software system, nor their employing *
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// * institutes,nor the agencies providing financial support for this *
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// * work make any representation or warranty, express or implied, *
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// * regarding this software system or assume any liability for its *
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// * use. Please see the license in the file LICENSE and URL above *
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// * for the full disclaimer and the limitation of liability. *
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// * *
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// * This code implementation is the result of the scientific and *
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// * technical work of the GEANT4 collaboration. *
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// * By using, copying, modifying or distributing the software (or *
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// * any work based on the software) you agree to acknowledge its *
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// * use in resulting scientific publications, and indicate your *
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// * acceptance of all terms of the Geant4 Software license. *
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// ********************************************************************
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//---------------------------------------------------------------
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//
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// G4AtomicBond
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//
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// Class Description:
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#ifndef G4AtomicBond_H
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#define G4AtomicBond_H 1
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#include "G4Element.hh"
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#include "globals.hh"
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class G4AtomicBond
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{
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public:
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enum theBondType
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{
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Ionic = 0,
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Covalent = 1,
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Metallic = 2,
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NA = -1
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};
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G4AtomicBond(theBondType aType, G4Element* firstAtomKind, G4int firstAtomNumber,
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G4Element* secondAtomKind, G4int secondAtomNumber)
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: theFirstAtomKind(firstAtomKind),
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theFirstAtomNumber(firstAtomNumber),
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theSecondAtomKind(secondAtomKind),
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theSecondAtomNumber(secondAtomNumber),
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theType(aType)
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{}
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virtual ~G4AtomicBond() = default;
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inline G4Element* GetFirstAtomKind() const { return theFirstAtomKind; };
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void SetFirstAtomKind(G4Element* aElement) { theFirstAtomKind = aElement; };
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inline G4int GetFirstAtomNumber() const { return theFirstAtomNumber; };
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void SetFirstAtomNumber(G4int aInt) { theFirstAtomNumber = aInt; };
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inline G4Element* GetSecondAtomKind() const { return theSecondAtomKind; };
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void SetSecondAtomKind(G4Element* aElement) { theSecondAtomKind = aElement; };
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inline G4int GetSecondAtomNumber() const { return theSecondAtomNumber; };
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void SetSecondAtomNumber(G4int aInt) { theSecondAtomNumber = aInt; };
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inline theBondType GetType() const { return theType; };
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void SetType(theBondType aType) { theType = aType; };
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inline G4bool GetAromaticity() const { return theAromaticity; };
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void SetAromaticity(G4bool aBool) { theAromaticity = aBool; };
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private:
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// The indexes of the two atoms connected by the bond are stored
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// theFirstAtomKind is the index in the vector of G4Elements in the array
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// and theFirstAtomNumber is the index in the vector of G4ThreeVector in
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// the G4CrystalLattice. For the second atom theSecondAtomKind and
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// theSecondAtomNumber are used.
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G4Element* theFirstAtomKind;
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G4int theFirstAtomNumber;
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G4Element* theSecondAtomKind;
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G4int theSecondAtomNumber;
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// theType stores which kind of bond is the G4AtomicBond object
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// there are three types: Ionic, Covalent and Metallic
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// and they are enumerate in the theBondType enum.
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theBondType theType;
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// theAromaticity stores if the bond is aromatic.
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G4bool theAromaticity{false};
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};
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#endif
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