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