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
11#endif
12
13namespace BALL
14{
19 : public Descriptor
20 {
21 public:
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39 PartialChargeBase(const String& name, const String& unit);
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51 void setDataFolder(const char* folder);
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59 PartialChargeBase& operator = (const PartialChargeBase& pcb);
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63 protected:
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81 };
82
83} // namespace BALL
84
85#endif
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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