MPQC 2.3.1

- Main Page
- Related Pages
- Classes
- Files

- File List

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
40 class MolecularFormula {
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:
50 MolecularFormula(const Ref<Molecule>&m);
51 MolecularFormula(const Molecule *m);
52
53 ~MolecularFormula();
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