pdb4dna/src/PDBmolecule.cc

0001 //
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0025 //
0026 /// \file PDBmolecule.cc
0027 /// \brief Implementation of the PDBmolecule 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 "PDBmolecule.hh"
0041
0042 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0043
0044 Molecule::Molecule()
0045   : fMolName(""),
0046     fMolNum(0),
0047     fMinGlobZ(0),
0048     fMaxGlobZ(0),
0049     fMinGlobX(0),
0050     fMaxGlobX(0),
0051     fMinGlobY(0),
0052     fMaxGlobY(0),
0053     fCenterX(0),
0054     fCenterY(0),
0055     fCenterZ(0),
0056     fDistCenterMax(0),
0057     fNbResidue(0),
0058     fpNext(0),
0059     fpFirst(0)
0060 {}
0061
0062 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0063
0064 Molecule::Molecule(const std::string& mN, int mNum)
0065 {
0066   fMolName = mN;  // Molecule name
0067   fMolNum = mNum;  // Molecule number
0068   fMinGlobZ = 0;
0069   fMaxGlobZ = 0;
0070   fMinGlobX = 0;
0071   fMaxGlobX = 0;
0072   fMinGlobY = 0;
0073   fMaxGlobY = 0;
0074   fCenterX = 0;
0075   fCenterY = 0;
0076   fCenterZ = 0;
0077   fDistCenterMax = 0;
0078   fNbResidue = 0;
0079   fpNext = 0;
0080   fpFirst = 0;
0081 }
0082
0083 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0084
0085 Molecule* Molecule::GetNext()
0086 {
0087   return fpNext;
0088 }
0089
0090 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0091
0092 Residue* Molecule::GetFirst()
0093 {
0094   return fpFirst;
0095 }
0096
0097 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0098
0099 int Molecule::GetID()
0100 {
0101   return fMolNum;
0102 }
0103
0104 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0105
0106 void Molecule::SetNext(Molecule* moleculeNext)
0107 {
0108   fpNext = moleculeNext;
0109 }
0110
0111 //....oooOO0OOooo........oooOO0OOooo........oooOO0OOooo........oooOO0OOooo......
0112
0113 void Molecule::SetFirst(Residue* resFirst)
0114 {
0115   fpFirst = resFirst;
0116 }