descriptor.h

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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
// 

#ifndef BALL_QSAR_DESCRIPTOR_H
#define BALL_QSAR_DESCRIPTOR_H

#ifndef BALL_CONCEPT_PROCESSOR_H
# include <BALL/CONCEPT/processor.h>
#endif

#ifndef BALL_KERNEL_ATOMCONTAINER_H
  #include <BALL/KERNEL/atomContainer.h>
#endif

namespace BALL
{

  template <typename Key, typename Value> class HashMap;

  class BALL_EXPORT Descriptor
    : public UnaryProcessor<AtomContainer>
  {
    public:
    
    BALL_CREATE(Descriptor)

    
    Descriptor();
    
    Descriptor(const Descriptor& descriptor);

    Descriptor(const String& name);
    
    Descriptor(const String& name, const String& unit);
    
    virtual ~Descriptor();

    Descriptor& operator = (const Descriptor& descriptor);

    Processor::Result operator () (AtomContainer& ac);

    /*_ This getter resturns the name of the descriptor as
        a string reference
    */
    const String& getName() const;

    /*_ This setter sets the name of a descriptor
        @param name as string
    */
    void setName(const String& name);   

    /*_ Setter, to set the unit of a descriptor
        @param unit as string
    */
    void setUnit(const String& name);

    /*_ Getter, returns the unit of the descriptor
        as a string reference
    */
    const String& getUnit() const;

    /*_ Generic compute method
    */
    virtual double compute(AtomContainer& ac);
    
    
    protected:
    
    /*_ Generic calculate function
    */
    virtual void calculate_(AtomContainer& ac);

    /*_ Predicate which returns true if the descriptor
        data is calculated and valid.     
    */
    virtual bool isValid_(AtomContainer& ac);
    

    private:

    //static HashMap<Handle, PreciseTime> mod_times_;

    /*_ String which saves the name of the descriptor
    */
    String  name_;
    
    /*_ String which saves the unit of the values
        from the descriptor
    */
    String  unit_;
  };
} // namespace BALL

#endif // BALL_QSAR_DESCRIPTOR_H
 

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