File indexing completed on 2024-04-21 04:01:58

 /*
     This file is part of the KDE project "KAtomic"
 
     SPDX-FileCopyrightText: 1999 Stephan Kulow <coolo@kde.org>
 
     SPDX-License-Identifier: GPL-2.0-or-later
 */
 
 #ifndef ATOM_H
 #define ATOM_H
 
 #include <cstring>
 
 #define MAX_CONNS_PER_ATOM 8
 
 class atom {
 public:
     char obj;
     char conn[MAX_CONNS_PER_ATOM + 1];
 
     bool operator==(atom rhs) const { return (rhs.obj == obj && !strcmp(rhs.conn,conn)); }
     bool isEmpty() const { return (obj == 0 || obj == '.'); }
     double weight() const {
         switch (obj) {
             case '1':   return   1.00797;   // H
             case '2':   return  12.0107;    // C
             case '3':   return  15.9994;    // O
             case '4':   return  14.0067;    // N
             case '5':   return  32.065;     // S
             case '6':   return  18.9984;    // Fl
             case '7':   return  35.453;     // Cl
             case '9':   return  30.97;      // P
             default:    return   0.0;
         }
     }
 };
 
 inline char int2atom(int i) { 
     if (!i)
         return '.';
     if (i == 254)
         return '#';
     if (i <= 9) 
         return i + '0';
     return i + 'a' - 10;
 }
 
 inline int atom2int(char ch) {
     if (ch == '.' || ch == 0)
         return 0;
     if (ch == '#')
         return 254;
     if (ch >= '0' && ch <= '9')
         return ch - '0';
     return ch - 'a' + 10;
 }
 
 #endif