BALL
1.5.0
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include
BALL
QSAR
surfaceDescriptors.h
Go to the documentation of this file.
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// -*- Mode: C++; tab-width: 2; -*-
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// vi: set ts=2:
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//
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//
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#ifndef BALL_QSAR_SURFACEDESCRIPTORS_H
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#define BALL_QSAR_SURFACEDESCRIPTORS_H
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#ifndef BALL_QSAR_SURFACEBASE_H
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# include <
BALL/QSAR/surfaceBase.h
>
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#endif
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namespace
BALL
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{
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// 15 surface descriptors
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class
BALL_EXPORT
PositiveVdWSurface
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:
public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
PositiveVdWSurface
);
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PositiveVdWSurface
();
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PositiveVdWSurface
(
const
PositiveVdWSurface
& ps);
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virtual
~PositiveVdWSurface
();
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PositiveVdWSurface
& operator = (
const
PositiveVdWSurface
& ps);
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};
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class
BALL_EXPORT
NegativeVdWSurface
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:
public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
NegativeVdWSurface
)
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NegativeVdWSurface
();
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NegativeVdWSurface
(const
NegativeVdWSurface
& ns);
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virtual ~
NegativeVdWSurface
();
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NegativeVdWSurface
& operator = (const
NegativeVdWSurface
& ns);
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};
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class
BALL_EXPORT
PositivePolarVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
PositivePolarVdWSurface
)
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PositivePolarVdWSurface
();
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PositivePolarVdWSurface
(const
PositivePolarVdWSurface
& pps);
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virtual ~
PositivePolarVdWSurface
();
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PositivePolarVdWSurface
& operator = (const
PositivePolarVdWSurface
& pps);
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};
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class
BALL_EXPORT
NegativePolarVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
NegativePolarVdWSurface
)
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NegativePolarVdWSurface
();
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NegativePolarVdWSurface
(const
NegativePolarVdWSurface
& nps);
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virtual ~
NegativePolarVdWSurface
();
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NegativePolarVdWSurface
& operator = (const
NegativePolarVdWSurface
& nps);
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};
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class
BALL_EXPORT
HydrophobicVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
HydrophobicVdWSurface
)
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HydrophobicVdWSurface
();
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HydrophobicVdWSurface
(const
HydrophobicVdWSurface
& hs);
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virtual ~
HydrophobicVdWSurface
();
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HydrophobicVdWSurface
& operator = (const
HydrophobicVdWSurface
& hs);
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};
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class
BALL_EXPORT
PolarVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
PolarVdWSurface
)
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PolarVdWSurface
();
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PolarVdWSurface
(const
PolarVdWSurface
& ps);
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virtual ~
PolarVdWSurface
();
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PolarVdWSurface
& operator = (const
PolarVdWSurface
& ps);
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};
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class
BALL_EXPORT
RelPositiveVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
RelPositiveVdWSurface
)
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RelPositiveVdWSurface
();
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RelPositiveVdWSurface
(const
RelPositiveVdWSurface
& rps);
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virtual ~
RelPositiveVdWSurface
();
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RelPositiveVdWSurface
& operator = (const
RelPositiveVdWSurface
& rps);
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double
compute(
AtomContainer
& ac);
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};
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class
BALL_EXPORT
RelNegativeVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
RelNegativeVdWSurface
)
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RelNegativeVdWSurface
();
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RelNegativeVdWSurface
(const
RelNegativeVdWSurface
& rns);
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virtual ~
RelNegativeVdWSurface
();
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//q}
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RelNegativeVdWSurface
& operator = (const
RelNegativeVdWSurface
& rns);
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double
compute(
AtomContainer
& ac);
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};
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class
BALL_EXPORT
RelPositivePolarVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
RelPositivePolarVdWSurface
)
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RelPositivePolarVdWSurface
();
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RelPositivePolarVdWSurface
(const
RelPositivePolarVdWSurface
& rpps);
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virtual ~
RelPositivePolarVdWSurface
();
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RelPositivePolarVdWSurface
& operator = (const
RelPositivePolarVdWSurface
& rpps);
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double
compute(
AtomContainer
& ac);
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};
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class
BALL_EXPORT
RelNegativePolarVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
RelNegativePolarVdWSurface
)
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RelNegativePolarVdWSurface
();
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RelNegativePolarVdWSurface
(const
RelNegativePolarVdWSurface
& rnps);
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virtual ~
RelNegativePolarVdWSurface
();
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RelNegativePolarVdWSurface
& operator = (const
RelNegativePolarVdWSurface
& rnps);
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double
compute(
AtomContainer
& ac);
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};
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class
BALL_EXPORT
RelHydrophobicVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
RelHydrophobicVdWSurface
)
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RelHydrophobicVdWSurface
();
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RelHydrophobicVdWSurface
(const
RelHydrophobicVdWSurface
& rhs);
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virtual ~
RelHydrophobicVdWSurface
();
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RelHydrophobicVdWSurface
& operator = (const
RelHydrophobicVdWSurface
& rhs);
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double
compute(
AtomContainer
& ac);
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};
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class
BALL_EXPORT
RelPolarVdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
RelPolarVdWSurface
)
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RelPolarVdWSurface
();
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RelPolarVdWSurface
(const
RelPolarVdWSurface
& rps);
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virtual ~
RelPolarVdWSurface
();
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RelPolarVdWSurface
& operator = (const
RelPolarVdWSurface
& rps);
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double
compute(
AtomContainer
& ac);
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};
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class
BALL_EXPORT
VdWVolume
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
VdWVolume
)
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VdWVolume
();
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VdWVolume
(const
VdWVolume
& vol);
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virtual ~
VdWVolume
();
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VdWVolume
& operator = (const
VdWVolume
& vol);
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};
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class
BALL_EXPORT
Density
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
Density
)
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Density
();
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Density
(const
Density
& rho);
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virtual ~
Density
();
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Density
& operator = (const
Density
& rho);
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};
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class
BALL_EXPORT
VdWSurface
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: public
SurfaceBase
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{
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public
:
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BALL_CREATE
(
VdWSurface
)
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VdWSurface
();
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VdWSurface
(const
VdWSurface
& s);
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virtual ~
VdWSurface
();
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VdWSurface
& operator = (const
VdWSurface
& s);
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};
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}
// namespace BALL
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#endif
// BALL_QSAR_SURFACEDESCRIPTORS_H
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BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
surfaceBase.h
BALL
Definition
constants.h:13
BALL::AtomContainer
Definition
atomContainer.h:32
BALL::SurfaceBase
Definition
surfaceBase.h:20
BALL::PositiveVdWSurface
Definition
surfaceDescriptors.h:23
BALL::PositiveVdWSurface::~PositiveVdWSurface
virtual ~PositiveVdWSurface()
BALL::PositiveVdWSurface::PositiveVdWSurface
PositiveVdWSurface(const PositiveVdWSurface &ps)
BALL::PositiveVdWSurface::BALL_CREATE
BALL_CREATE(PositiveVdWSurface)
BALL::PositiveVdWSurface::PositiveVdWSurface
PositiveVdWSurface()
BALL::NegativeVdWSurface
Definition
surfaceDescriptors.h:59
BALL::PositivePolarVdWSurface
Definition
surfaceDescriptors.h:96
BALL::NegativePolarVdWSurface
Definition
surfaceDescriptors.h:133
BALL::HydrophobicVdWSurface
Definition
surfaceDescriptors.h:169
BALL::PolarVdWSurface
Definition
surfaceDescriptors.h:205
BALL::RelPositiveVdWSurface
Definition
surfaceDescriptors.h:243
BALL::RelNegativeVdWSurface
Definition
surfaceDescriptors.h:287
BALL::RelPositivePolarVdWSurface
Definition
surfaceDescriptors.h:332
BALL::RelNegativePolarVdWSurface
Definition
surfaceDescriptors.h:377
BALL::RelHydrophobicVdWSurface
Definition
surfaceDescriptors.h:421
BALL::RelPolarVdWSurface
Definition
surfaceDescriptors.h:465
BALL::VdWVolume
Definition
surfaceDescriptors.h:506
BALL::Density
Definition
surfaceDescriptors.h:542
BALL::VdWSurface
Definition
surfaceDescriptors.h:577
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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