File indexing completed on 2024-05-12 05:46:33 

0001 /*******************************************************************
0002  *
0003  * Copyright (C) 1999 Stephan Kulow <coolo@kde.org>
0004  *
0005  * This file is part of the KDE project "KAtomic"
0006  *
0007  * This program is free software; you can redistribute it and/or modify
0008  * it under the terms of the GNU General Public License as published by
0009  * the Free Software Foundation; either version 2, or (at your option)
0010  * any later version.
0011  *
0012  * This progran is distributed in the hope that it will be useful,
0013  * but WITHOUT ANY WARRANTY; without even the implied warranty of
0014  * MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE.  See the
0015  * GNU General Public License for more details.
0016  *
0017  * You should have received a copy of the GNU General Public License
0018  * along with this program; see the file COPYING.  If not, write to
0019  * the Free Software Foundation, 51 Franklin Street, Fifth Floor,
0020  * Boston, MA 02110-1301, USA.
0021  *
0022  ********************************************************************/
0023 #ifndef ATOM_H
0024 #define ATOM_H
0025 
0026 #define MAX_CONNS_PER_ATOM 8
0027 
0028 class atom {
0029 public:
0030     char obj;
0031     char conn[MAX_CONNS_PER_ATOM + 1];
0032 
0033     bool operator==(atom rhs) const { return (rhs.obj == obj && !strcmp(rhs.conn,conn)); }
0034     bool isEmpty() const { return (obj == 0 || obj == '.'); }
0035     double weight() const {
0036         switch (obj) {
0037             case '1':   return   1.00797;   // H
0038             case '2':   return  12.0107;    // C
0039             case '3':   return  15.9994;    // O
0040             case '4':   return  14.0067;    // N
0041             case '5':   return  32.065;     // S
0042             case '6':   return  18.9984;    // Fl
0043             case '7':   return  35.453;     // Cl
0044             case '9':   return  30.97;      // P
0045             default:    return   0.0;
0046         }
0047     }
0048 };
0049 
0050 inline char int2atom(int i) { 
0051     if (!i)
0052         return '.';
0053     if (i == 254)
0054         return '#';
0055     if (i <= 9) 
0056         return i + '0';
0057     return i + 'a' - 10;
0058 }
0059 
0060 inline int atom2int(char ch) {
0061     if (ch == '.' || ch == 0)
0062         return 0;
0063     if (ch == '#')
0064         return 254;
0065     if (ch >= '0' && ch <= '9')
0066         return ch - '0';
0067     return ch - 'a' + 10;
0068 }
0069 
0070 #endif