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
10 #include <BALL/QSAR/descriptor.h>
11 #endif
12 
13 namespace 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 
BALL_EXPORT
#define BALL_EXPORT
Definition: COMMON/global.h:50
BALL::AtomContainer
Definition: atomContainer.h:32
sb
sb
Definition: GAFFTypeProcessor.h:72
BALL::String
Definition: string.h:57
BALL
Definition: constants.h:13
BALL_CREATE
#define BALL_CREATE(name)
Definition: create.h:62
BALL::SurfaceBase
Definition: surfaceBase.h:20
descriptor.h
BALL::Descriptor
Definition: descriptor.h:27