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  • src/element.cpp

    rcc2ee5 r6ac7ee  
    1212 */
    1313element::element() {
    14   Z = -1;
    15   No = -1;
    16   previous = NULL;
    17   next = NULL;
    18   sort = NULL;
     14        Z = -1;
     15        No = -1;
     16        previous = NULL;
     17        next = NULL;
     18        sort = NULL;
    1919};
    2020
     
    2828bool element::Output(ofstream *out) const
    2929{
    30   if (out != NULL) {
    31     *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
    32     //*out << Z << "\t"  << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
    33     return true;
    34   } else
    35     return false;
     30        if (out != NULL) {
     31                *out << name << "\t" << symbol << "\t" << period << "\t" << group << "\t" << block << "\t" << Z << "\t" << mass << "\t" << CovalentRadius << "\t" << VanDerWaalsRadius << endl;
     32                //*out << Z << "\t"     << fixed << setprecision(11) << showpoint << mass << "g/mol\t" << name << "\t" << symbol << "\t" << endl;
     33                return true;
     34        } else
     35                return false;
    3636};
    3737
    3838/** Prints element data to \a *out.
    3939 * \param *out outstream
    40  * \param No  cardinal number of element
     40 * \param No    cardinal number of element
    4141 * \param NoOfAtoms total number of atom of this element type
    4242 */
    4343bool element::Checkout(ofstream *out, const int Number, const int NoOfAtoms) const
    4444{
    45   if (out != NULL) {
    46     *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
    47     return true;
    48   } else
    49     return false;
     45        if (out != NULL) {
     46                *out << "Ion_Type" << Number << "\t" << NoOfAtoms << "\t" << Z << "\t1.0\t3\t3\t" << fixed << setprecision(11) << showpoint << mass << "\t" << name << "\t" << symbol <<endl;
     47                return true;
     48        } else
     49                return false;
    5050};
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