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partialChargeBase.h
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// -*- Mode: C++; tab-wdith: 2: -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_PARTIALCHARGEBASE_H
#define BALL_QSAR_PARTIALCHARGEBASE_H
#ifndef BALL_QSAR_DESCRIPTOR_H
#include <BALL/QSAR/descriptor.h>
#endif
namespace BALL
{
class BALL_EXPORT PartialChargeBase
: public Descriptor
{
public:
PartialChargeBase();
PartialChargeBase(const PartialChargeBase& pcb);
PartialChargeBase(const String& name);
PartialChargeBase(const String& name, const String& unit);
virtual ~PartialChargeBase();
void computeAllDescriptors(AtomContainer& ac);
void setDataFolder(const char* folder);
PartialChargeBase& operator = (const PartialChargeBase& pcb);
protected:
bool isValid_(AtomContainer& ac);
void calculate_(AtomContainer& ac);
String data_folder_;
};
} // namespace BALL
#endif
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Descriptor::Descriptor
Descriptor()
BALL::PartialChargeBase::setDataFolder
void setDataFolder(const char *folder)
BALL::PartialChargeBase::calculate_
void calculate_(AtomContainer &ac)
BALL::PartialChargeBase::isValid_
bool isValid_(AtomContainer &ac)
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase()
BALL::PartialChargeBase::computeAllDescriptors
void computeAllDescriptors(AtomContainer &ac)
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase(const PartialChargeBase &pcb)
BALL::PartialChargeBase::~PartialChargeBase
virtual ~PartialChargeBase()
BALL::PartialChargeBase::data_folder_
String data_folder_
Definition partialChargeBase.h:79
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase(const String &name, const String &unit)
BALL::PartialChargeBase::PartialChargeBase
PartialChargeBase(const String &name)
BALL::String
Definition string.h:57
descriptor.h
BALL
Definition constants.h:13