BALL 1.5.0
surfaceBase.h
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1// -*- Mode: C++; tab-width: 2: -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef BALL_QSAR_SURFACEBASE_H
7#define BALL_QSAR_SURFACEBASE_H
8
9#ifndef BALL_QSAR_DESCRIPTOR_H
11#endif
12
13namespace BALL
14{
19 : public Descriptor
20 {
21 public:
22
24
25
31
35
38 SurfaceBase(const String& name);
39
42 SurfaceBase(const String& name, const String& unit);
43
46 virtual ~SurfaceBase();
48
52 void computeAllDescriptors(AtomContainer& ac);
54
60 SurfaceBase& operator = (const SurfaceBase& sb);
62
63 protected:
64
68 bool isValid_(AtomContainer& ac);
70
74 void calculate_(AtomContainer& ac);
76 };
77} // namespace BALL
78
79#endif
80
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50