/usr/include/BALL/QSAR/partialChargeDescriptors.h is in libball1.4-dev 1.4.3~beta1-4.
This file is owned by root:root, with mode 0o644.
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//
//
// not checked in
#ifndef BALL_QSAR_PARTIALCHARGEDESCRIPTORS_H
#define BALL_QSAR_PARTIALCHARGEDESCRIPTORS_H
#ifndef BALL_QSAR_PARTIALCHARGEBASE_H
# include <BALL/QSAR/partialChargeBase.h>
#endif
namespace BALL
{
// 4 partial charge descriptors
/** This descriptor adds up all positive partial charges
over all atoms.
*/
class BALL_EXPORT TotalPositivePartialCharge
: public PartialChargeBase
{
public:
BALL_CREATE(TotalPositivePartialCharge)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
TotalPositivePartialCharge();
/** Copy constructor
*/
TotalPositivePartialCharge(const TotalPositivePartialCharge& tppc);
/** Destructor
*/
virtual ~TotalPositivePartialCharge();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
TotalPositivePartialCharge& operator = (const TotalPositivePartialCharge& tppc);
//@}
};
/** This descriptor adds up all negative partial charges
over all atoms.
*/
class BALL_EXPORT TotalNegativePartialCharge
: public PartialChargeBase
{
public:
BALL_CREATE(TotalNegativePartialCharge)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
TotalNegativePartialCharge();
/** Copy constructor
*/
TotalNegativePartialCharge(const TotalNegativePartialCharge& tnpc);
/** Destructor
*/
virtual ~TotalNegativePartialCharge();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
TotalNegativePartialCharge& operator = (const TotalNegativePartialCharge& tnpc);
//@}
};
/** This descriptor returns the fraction of positive
partial charges, which is calculated by deviding
the biggest partial charges value by the sum of
positive partial charges.
*/
class BALL_EXPORT RelPositivePartialCharge
: public PartialChargeBase
{
public:
BALL_CREATE(RelPositivePartialCharge)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
RelPositivePartialCharge();
/** Copy constructor
*/
RelPositivePartialCharge(const RelPositivePartialCharge& rppc);
/** Destructor
*/
virtual ~RelPositivePartialCharge();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
RelPositivePartialCharge& operator = (const RelPositivePartialCharge& rppc);
//@}
};
/** This descriptor returns the fraction of negative
partial charges, which is calculated by deviding
the most negative partial charge value by the sum
of negative partial charges.
*/
class BALL_EXPORT RelNegativePartialCharge
: public PartialChargeBase
{
public:
BALL_CREATE(RelNegativePartialCharge)
/** @name Constructors and Destructors
*/
//@{
/** Default constructor
*/
RelNegativePartialCharge();
/** Copy constructor
*/
RelNegativePartialCharge(const RelNegativePartialCharge& rppc);
/** Destructor
*/
virtual ~RelNegativePartialCharge();
//@}
/** @name Assignment
*/
//@{
/** Assignment operator
*/
RelNegativePartialCharge& operator = (const RelNegativePartialCharge& rnpc);
//@}
};
} // namespace BALL
#endif // BALL_QSAR_PARTIALCHARGEDESCRIPTORS_H
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