BALL  1.5.0
partialChargeBase.h
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1 // -*- Mode: C++; tab-wdith: 2: -*-
2 // vi: set ts=2:
3 //
4 //
5 
6 #ifndef BALL_QSAR_PARTIALCHARGEBASE_H
7 #define BALL_QSAR_PARTIALCHARGEBASE_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:
28 
32 
35  PartialChargeBase(const String& name);
36 
39  PartialChargeBase(const String& name, const String& unit);
40 
43  virtual ~PartialChargeBase();
45 
50 
51  void setDataFolder(const char* folder);
53 
59  PartialChargeBase& operator = (const PartialChargeBase& pcb);
61 
62 
63  protected:
64 
71 
78 
80 
81  };
82 
83 } // namespace BALL
84 
85 #endif
86 
87 
Definition: constants.h:13
void setDataFolder(const char *folder)
void calculate_(AtomContainer &ac)
bool isValid_(AtomContainer &ac)
void computeAllDescriptors(AtomContainer &ac)
PartialChargeBase(const PartialChargeBase &pcb)
PartialChargeBase(const String &name, const String &unit)
PartialChargeBase(const String &name)
#define BALL_EXPORT
Definition: COMMON/global.h:50