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surfaceDescriptors.h
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// -*- Mode: C++; tab-width: 2; -*-
// vi: set ts=2:
//
//
#ifndef BALL_QSAR_SURFACEDESCRIPTORS_H
#define BALL_QSAR_SURFACEDESCRIPTORS_H
#ifndef BALL_QSAR_SURFACEBASE_H
# include <BALL/QSAR/surfaceBase.h>
#endif
namespace BALL
{
// 15 surface descriptors
class BALL_EXPORT PositiveVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(PositiveVdWSurface);
PositiveVdWSurface();
PositiveVdWSurface(const PositiveVdWSurface& ps);
virtual ~PositiveVdWSurface();
PositiveVdWSurface& operator = (const PositiveVdWSurface& ps);
};
class BALL_EXPORT NegativeVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(NegativeVdWSurface)
NegativeVdWSurface();
NegativeVdWSurface(const NegativeVdWSurface& ns);
virtual ~NegativeVdWSurface();
NegativeVdWSurface& operator = (const NegativeVdWSurface& ns);
};
class BALL_EXPORT PositivePolarVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(PositivePolarVdWSurface)
PositivePolarVdWSurface();
PositivePolarVdWSurface(const PositivePolarVdWSurface& pps);
virtual ~PositivePolarVdWSurface();
PositivePolarVdWSurface& operator = (const PositivePolarVdWSurface& pps);
};
class BALL_EXPORT NegativePolarVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(NegativePolarVdWSurface)
NegativePolarVdWSurface();
NegativePolarVdWSurface(const NegativePolarVdWSurface& nps);
virtual ~NegativePolarVdWSurface();
NegativePolarVdWSurface& operator = (const NegativePolarVdWSurface& nps);
};
class BALL_EXPORT HydrophobicVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(HydrophobicVdWSurface)
HydrophobicVdWSurface();
HydrophobicVdWSurface(const HydrophobicVdWSurface& hs);
virtual ~HydrophobicVdWSurface();
HydrophobicVdWSurface& operator = (const HydrophobicVdWSurface& hs);
};
class BALL_EXPORT PolarVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(PolarVdWSurface)
PolarVdWSurface();
PolarVdWSurface(const PolarVdWSurface& ps);
virtual ~PolarVdWSurface();
PolarVdWSurface& operator = (const PolarVdWSurface& ps);
};
class BALL_EXPORT RelPositiveVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(RelPositiveVdWSurface)
RelPositiveVdWSurface();
RelPositiveVdWSurface(const RelPositiveVdWSurface& rps);
virtual ~RelPositiveVdWSurface();
RelPositiveVdWSurface& operator = (const RelPositiveVdWSurface& rps);
double compute(AtomContainer& ac);
};
class BALL_EXPORT RelNegativeVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(RelNegativeVdWSurface)
RelNegativeVdWSurface();
RelNegativeVdWSurface(const RelNegativeVdWSurface& rns);
virtual ~RelNegativeVdWSurface();
//q}
RelNegativeVdWSurface& operator = (const RelNegativeVdWSurface& rns);
double compute(AtomContainer& ac);
};
class BALL_EXPORT RelPositivePolarVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(RelPositivePolarVdWSurface)
RelPositivePolarVdWSurface();
RelPositivePolarVdWSurface(const RelPositivePolarVdWSurface& rpps);
virtual ~RelPositivePolarVdWSurface();
RelPositivePolarVdWSurface& operator = (const RelPositivePolarVdWSurface& rpps);
double compute(AtomContainer& ac);
};
class BALL_EXPORT RelNegativePolarVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(RelNegativePolarVdWSurface)
RelNegativePolarVdWSurface();
RelNegativePolarVdWSurface(const RelNegativePolarVdWSurface& rnps);
virtual ~RelNegativePolarVdWSurface();
RelNegativePolarVdWSurface& operator = (const RelNegativePolarVdWSurface& rnps);
double compute(AtomContainer& ac);
};
class BALL_EXPORT RelHydrophobicVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(RelHydrophobicVdWSurface)
RelHydrophobicVdWSurface();
RelHydrophobicVdWSurface(const RelHydrophobicVdWSurface& rhs);
virtual ~RelHydrophobicVdWSurface();
RelHydrophobicVdWSurface& operator = (const RelHydrophobicVdWSurface& rhs);
double compute(AtomContainer& ac);
};
class BALL_EXPORT RelPolarVdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(RelPolarVdWSurface)
RelPolarVdWSurface();
RelPolarVdWSurface(const RelPolarVdWSurface& rps);
virtual ~RelPolarVdWSurface();
RelPolarVdWSurface& operator = (const RelPolarVdWSurface& rps);
double compute(AtomContainer& ac);
};
class BALL_EXPORT VdWVolume
: public SurfaceBase
{
public:
BALL_CREATE(VdWVolume)
VdWVolume();
VdWVolume(const VdWVolume& vol);
virtual ~VdWVolume();
VdWVolume& operator = (const VdWVolume& vol);
};
class BALL_EXPORT Density
: public SurfaceBase
{
public:
BALL_CREATE(Density)
Density();
Density(const Density& rho);
virtual ~Density();
Density& operator = (const Density& rho);
};
class BALL_EXPORT VdWSurface
: public SurfaceBase
{
public:
BALL_CREATE(VdWSurface)
VdWSurface();
VdWSurface(const VdWSurface& s);
virtual ~VdWSurface();
VdWSurface& operator = (const VdWSurface& s);
};
} // namespace BALL
#endif // BALL_QSAR_SURFACEDESCRIPTORS_H
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
BALL::AtomContainer
Definition atomContainer.h:32
BALL::Density::Density
Density()
BALL::HydrophobicVdWSurface::HydrophobicVdWSurface
HydrophobicVdWSurface()
BALL::NegativePolarVdWSurface::NegativePolarVdWSurface
NegativePolarVdWSurface()
BALL::NegativeVdWSurface::NegativeVdWSurface
NegativeVdWSurface()
BALL::PolarVdWSurface::PolarVdWSurface
PolarVdWSurface()
BALL::PositivePolarVdWSurface::PositivePolarVdWSurface
PositivePolarVdWSurface()
BALL::PositiveVdWSurface::~PositiveVdWSurface
virtual ~PositiveVdWSurface()
BALL::PositiveVdWSurface::PositiveVdWSurface
PositiveVdWSurface(const PositiveVdWSurface &ps)
BALL::PositiveVdWSurface::BALL_CREATE
BALL_CREATE(PositiveVdWSurface)
BALL::PositiveVdWSurface::PositiveVdWSurface
PositiveVdWSurface()
BALL::RelHydrophobicVdWSurface::compute
double compute(AtomContainer &ac)
BALL::RelHydrophobicVdWSurface::RelHydrophobicVdWSurface
RelHydrophobicVdWSurface()
BALL::RelNegativePolarVdWSurface::RelNegativePolarVdWSurface
RelNegativePolarVdWSurface()
BALL::RelNegativePolarVdWSurface::compute
double compute(AtomContainer &ac)
BALL::RelNegativeVdWSurface::compute
double compute(AtomContainer &ac)
BALL::RelNegativeVdWSurface::RelNegativeVdWSurface
RelNegativeVdWSurface()
BALL::RelPolarVdWSurface::RelPolarVdWSurface
RelPolarVdWSurface()
BALL::RelPolarVdWSurface::compute
double compute(AtomContainer &ac)
BALL::RelPositivePolarVdWSurface::RelPositivePolarVdWSurface
RelPositivePolarVdWSurface()
BALL::RelPositivePolarVdWSurface::compute
double compute(AtomContainer &ac)
BALL::RelPositiveVdWSurface::RelPositiveVdWSurface
RelPositiveVdWSurface()
BALL::RelPositiveVdWSurface::compute
double compute(AtomContainer &ac)
BALL::SurfaceBase::SurfaceBase
SurfaceBase()
BALL::VdWSurface::VdWSurface
VdWSurface()
BALL::VdWVolume::VdWVolume
VdWVolume()
BALL_CREATE
#define BALL_CREATE(name)
Definition create.h:62
BALL
Definition constants.h:13
surfaceBase.h