pdb4dna/src/PDBatom.cc

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0025 //
0026 /// \file PDBatom.cc
0027 /// \brief Implementation of the PDBatom class
0028
0029 // This example is provided by the Geant4-DNA collaboration
0030 // Any report or published results obtained using the Geant4-DNA software
0031 // shall cite the following Geant4-DNA collaboration publication:
0032 // Med. Phys. 37 (2010) 4692-4708
0033 // Delage et al. PDB4DNA: implementation of DNA geometry from the Protein Data
0034 //                  Bank (PDB) description for Geant4-DNA Monte-Carlo
0035 //                  simulations (submitted to Comput. Phys. Commun.)
0036 // The Geant4-DNA web site is available at http://geant4-dna.org
0037 //
0038 //
0039
0040 #include "PDBatom.hh"
0041
0042 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0043
0044 Atom::Atom(int s, const std::string& n, const std::string& rN, int numInRes, int rS, double xInit,
0045            double yInit, double zInit, double radius, double o, double tF, const std::string& e)
0046 {
0047   fSerial = s;
0048   fName = n;  //!< Atom name
0049   fResName = rN;  //!< Residue name
0050   fNumInRes = numInRes;
0051   fResSeq = rS;  //!< Residue sequence number
0052   fX = xInit;
0053   fY = yInit;
0054   fZ = zInit;
0055   fVdwRadius = radius;
0056   fOccupancy = o;  //!< occupancy
0057   fTempFactor = tF;
0058   fElement = e;
0059   fpNext = 0;
0060 }
0061
0062 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0063
0064 Atom* Atom::GetNext()
0065 {
0066   return fpNext;
0067 }
0068
0069 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0070
0071 double Atom::GetX()
0072 {
0073   return fX;
0074 }
0075
0076 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0077
0078 double Atom::GetY()
0079 {
0080   return fY;
0081 }
0082
0083 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0084
0085 double Atom::GetZ()
0086 {
0087   return fZ;
0088 }
0089
0090 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0091
0092 int Atom::GetID()
0093 {
0094   return fSerial;
0095 }
0096
0097 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0098
0099 const std::string& Atom::GetName()
0100 {
0101   return fName;
0102 }
0103
0104 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0105
0106 const std::string& Atom::GetElementName()
0107 {
0108   return fElement;
0109 }
0110
0111 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0112
0113 double Atom::GetVanDerWaalsRadius()
0114 {
0115   return fVdwRadius;
0116 }
0117
0118 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0119
0120 void Atom::SetNext(Atom* AtomNext)
0121 {
0122   fpNext = AtomNext;
0123 }