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
|
/***************************************************************************
ioiface.h - interface between ChemData and OELib
-------------------
begin : Sun Aug 11 2002
copyright : (C) 2002 by Adam Tenderholt
email : atenderholt@users.sourceforge.net
***************************************************************************/
/***************************************************************************
* *
* This program is free software; you can redistribute it and/or modify *
* it under the terms of the GNU General Public License as published by *
* the Free Software Foundation; either version 2 of the License, or *
* (at your option) any later version. *
* *
***************************************************************************/
#ifndef _IOIFACE_H
#define _IOIFACE_H
#include "chemdata.h"
#include <openbabel/mol.h>
using namespace OpenBabel;
class IOIface {
public:
IOIface(ChemData* cd=0, OBMol* mol=0);
~IOIface();
static const char symbol[110][4];
void setChemData(ChemData* cd);
void setOBMol(OBMol* mol);
void convertToChemData();
bool convertToOBMol();
private:
ChemData* chemdata;
OBMol* obmol;
};
#endif
//eof
|