1
2
3
4
5
6
7
8
9
10
11
12
13
14
15
16
17
18
19
20
21
22
23
24
25
26
27
28
29
30
31
32
33
34
35
36
37
38
39
40
41
42
43
44
45
46
47
48
49
50
51
52
53
54
|
/****************************************************************************
* Copyright (C) 2009-2013 GGA Software Services LLC
*
* This file is part of Indigo toolkit.
*
* This file may be distributed and/or modified under the terms of the
* GNU General Public License version 3 as published by the Free Software
* Foundation and appearing in the file LICENSE.GPL included in the
* packaging of this file.
*
* This file is provided AS IS with NO WARRANTY OF ANY KIND, INCLUDING THE
* WARRANTY OF DESIGN, MERCHANTABILITY AND FITNESS FOR A PARTICULAR PURPOSE.
***************************************************************************/
#ifndef __gross_formula__
#define __gross_formula__
namespace indigo {
#include "base_cpp/array.h"
class BaseMolecule;
class GrossFormula
{
public:
static void collect (BaseMolecule &molecule, Array<int> &gross);
static void toString (const Array<int> &gross, Array<char> &str);
static void toString_Hill (const Array<int> &gross, Array<char> &str);
static void fromString (const char *str, Array<int> &gross);
static void fromString (Scanner &scanner, Array<int> &gross);
static bool leq (const Array<int> &gross1, const Array<int> &gross2);
static bool geq (const Array<int> &gross1, const Array<int> &gross2);
static bool equal (const Array<int> &gross1, const Array<int> &gross2);
protected:
struct _ElemCounter
{
int elem;
int counter;
};
static void _toString (const Array<int> &gross, Array<char> &str,
int (*cmp)(_ElemCounter &, _ElemCounter &, void *));
static int _cmp (_ElemCounter &ec1, _ElemCounter &ec2, void *context);
static int _cmp_hill (_ElemCounter &ec1, _ElemCounter &ec2, void *context);
static int _cmp_hill_no_carbon (_ElemCounter &ec1, _ElemCounter &ec2, void *context);
};
}
#endif
|
