QCParameter.cpp

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00001 //*****************************************************************************//
00002 //                                                                             //
00003 //   Copyright (c) 2001                                                        //
00004 //      INRIA                                                                  //
00005 //      54600 VILLERS LES NANCY                                                //
00006 //      France                                                                 //
00007 //                                                                             //
00008 //*****************************************************************************//
00009 //                                                                             //
00010 //               *** NOTICE OF PROPRIETARY INFORMATION ***                     //
00011 //                                                                             //
00012 // The information contained in this file is considered proprietary and the    //
00013 // exclusive property of  INRIA. This information may not be disclosed,        //
00014 // duplicated or used, in whole or in part, for  any purpose  whatsoever       //
00015 // without express written authorization from INRIA                            //
00016 //                                                                             //
00017 //*****************************************************************************//
00018 
00019 
00020 #include "QCParameter.hpp"
00021 #include "QCTable.hpp"
00022 
00023 
00027 const string   QCParameter::IDENTIFIER ("identificator");
00028 const string   QCParameter::MASS ("mass");
00029 const string   QCParameter::ATOMIC_NUMBER ("atomic number");
00030 const string   QCParameter::CORE_NUCLEAR_CHARGE ("core nuclear charge");
00031 const string   QCParameter::NB_VALENCE_ATOMIC_ORBITALS ("nb valence atomic orbitals");
00032 const string   QCParameter::PRINCIPAL_QUANTUM_NUMBER ("principal quantum number");
00033 
00034 
00035 
00036 
00040 QCParameter::QCParameter (void) :
00041   identifier(0),
00042   atomicNbZ(0),
00043   coreCharge(0),
00044   nbAO(0),
00045   mass(0e0),
00046   quantumNumberN(0) 
00047 {
00048 }
00049 
00050 
00051 
00055 void
00056 QCParameter::readSetOfParameters (QCReader *reader) {
00057   string id;
00058   reader->readLiteralAndVal(IDENTIFIER, id);
00059   identifier = table[id];
00060   reader->readLiteralAndVal(ATOMIC_NUMBER, atomicNbZ);
00061   reader->readLiteralAndVal(MASS, mass);
00062   reader->readLiteralAndVal(CORE_NUCLEAR_CHARGE, coreCharge);
00063   reader->readLiteralAndVal(NB_VALENCE_ATOMIC_ORBITALS, nbAO);
00064   reader->readLiteralAndVal(PRINCIPAL_QUANTUM_NUMBER, quantumNumberN);
00065 }
00066 
00067 
00068 
00072 ostream&
00073 operator << (ostream& out, const QCParameter& param) {
00074 
00075   out << " * Identifier:       " << table[param.getIdentifier()]
00076       << "\n * AtomicNbZ:        " << param.getAtomicNbZ()
00077       << "\n * CoreCharge:       " << param.getCoreCharge()
00078       << "\n * NbAO:             " << param.getNbAO()
00079       << "\n * Mass:             " << param.getMass()
00080       << "\n * QuantumNumberN:   " << param.getQuantumNumberN()
00081       << endl;
00082 
00083   return out;
00084 }

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