/usr/include/BALL/QSAR/descriptor.h is in libball1.4-dev 1.4.3~beta1-3.
This file is owned by root:root, with mode 0o644.
The actual contents of the file can be viewed below.
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// 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;
/** Generic QSAR molecular descriptor class.
\\
*/
class BALL_EXPORT Descriptor
: public UnaryProcessor<AtomContainer>
{
public:
BALL_CREATE(Descriptor)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
Descriptor();
/** Copy constructor
*/
Descriptor(const Descriptor& descriptor);
/** Named constructor
*/
Descriptor(const String& name);
/** Named unit constructor
*/
Descriptor(const String& name, const String& unit);
/** Destructor
*/
virtual ~Descriptor();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
Descriptor& operator = (const Descriptor& descriptor);
//@}
/** @name Processor-related methods
*/
//@{
Processor::Result operator () (AtomContainer& ac);
//@}
/** @name Accessors
*/
//@{
/*_ 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);
/** @name Predicates
*/
//@{
/*_ 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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