QCAtoms.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 "QCAtoms.hpp"
00021 #include "QCTable.hpp"
00022 #include <iomanip>
00023 
00027 const int QCAtoms::DIMENSION;
00028 
00029 
00033 ostream& 
00034 operator << (ostream& os, const QCAtoms& atoms) {
00035   
00036 
00037   os << "{" << endl
00038      << " GLOBAL:"
00039      << " (           X" 
00040      << ",            Y"
00041      << ",            Z"
00042      << "), TYPE" << endl << endl;
00043   
00044   QCPoint3D current;
00045 
00046   for (int i=0; i<atoms.getNbAtoms(); ++i) {
00047     
00048     atoms.getPointAt(i, current);
00049 
00050     os << " " << setw(6) << i << ": " 
00051        << current << ",    " 
00052        << table[atoms.getType(i)] << endl;
00053   }
00054   os << "}" << endl;
00055   
00056   return os;
00057 }
00058 
00059 
00060 
00064 void
00065 QCAtoms::displayDisps (ostream& out) {
00066 
00067   out << "{" << endl
00068       << " GLOBAL:"
00069       << " (           dX" 
00070       << ",            dY"
00071       << ",            dZ"
00072       << "), TYPE" << endl << endl;
00073 
00074   QCPoint3D current;
00075 
00076   for (int i=0; i<getNbAtoms(); i++) {
00077     
00078     getDispAt(i, current);
00079     
00080     out << " " << setw(6) << i << ": " 
00081         << current << ",    " 
00082         << table[getType(i)] << endl;
00083   }
00084 }
00085 
00086 
00087 

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