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

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