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
MolecularFormula(const Ref< Molecule > &m)
Constructors. The argument must be nonnull.
A template class that maintains references counts.
Definition: ref.h:332
const char * formula() const
Returns a null terminated string containing the molecular formula.
int Z(int itype)
Returns atomic number of given atomtypeindex.
int nZ(int itype)
Returns number of atoms of given atomtypeindex.
The Molecule class contains information about molecules.
Definition: molecule.h:127
int natomtypes()
Returns the number of atomtypes.
The MolecularFormula class is used to calculate the molecular formula of a Molecule.
Definition: formula.h:40

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