MPQC  2.3.1
formula.h
1 //
2 // formula.h --- class for calculation molecular formulae
3 //
4 // Copyright (C) 1997 Limit Point Systems, Inc.
5 //
6 // Author: Edward Seidl <seidl@janed.com>
7 // Maintainer: LPS
8 //
9 // This file is part of the SC Toolkit.
10 //
11 // The SC Toolkit is free software; you can redistribute it and/or modify
12 // it under the terms of the GNU Library General Public License as published by
13 // the Free Software Foundation; either version 2, or (at your option)
14 // any later version.
15 //
16 // The SC Toolkit is distributed in the hope that it will be useful,
17 // but WITHOUT ANY WARRANTY; without even the implied warranty of
18 // MERCHANTABILITY or FITNESS FOR A PARTICULAR PURPOSE. See the
19 // GNU Library General Public License for more details.
20 //
21 // You should have received a copy of the GNU Library General Public License
22 // along with the SC Toolkit; see the file COPYING.LIB. If not, write to
23 // the Free Software Foundation, 675 Mass Ave, Cambridge, MA 02139, USA.
24 //
25 
26 #ifndef _chemistry_molecule_formula_h
27 #define _chemistry_molecule_formula_h
28 
29 #ifdef __GNUC__
30 #pragma interface
31 #endif
32 
33 #include <chemistry/molecule/molecule.h>
34 
35 namespace sc {
36 
41  private:
42  int natomtypes_;
43  int *Z_, *nZ_;
44  char *form_;
45 
46  void compute_atomtypes(const Molecule *m);
47  void compute_form(const Molecule *m);
48  public:
51  MolecularFormula(const Molecule *m);
52 
54 
56  const char * formula() const;
58  int natomtypes();
60  int Z(int itype);
62  int nZ(int itype);
63 };
64 
65 }
66 
67 #endif

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