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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