BALL 1.5.0
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surfaceDescriptors.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4//
5
6#ifndef BALL_QSAR_SURFACEDESCRIPTORS_H
7#define BALL_QSAR_SURFACEDESCRIPTORS_H
8
9#ifndef BALL_QSAR_SURFACEBASE_H
11#endif
12
13namespace BALL
14{
15 // 15 surface descriptors
16
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204 : public SurfaceBase
205 {
206 public:
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223 virtual ~PolarVdWSurface();
225
231 PolarVdWSurface& operator = (const PolarVdWSurface& ps);
233 };
234
242 : public SurfaceBase
243 {
244 public:
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275 double compute(AtomContainer& ac);
277 };
278
286 : public SurfaceBase
287 {
288 public:
289
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302
306 //q}
307
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319 double compute(AtomContainer& ac);
321 };
322
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464 : public SurfaceBase
465 {
466 public:
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491 RelPolarVdWSurface& operator = (const RelPolarVdWSurface& rps);
493
497 double compute(AtomContainer& ac);
499 };
500
505 : public SurfaceBase
506 {
507 public:
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520 VdWVolume(const VdWVolume& vol);
521
524 virtual ~VdWVolume();
526
532 VdWVolume& operator = (const VdWVolume& vol);
534 };
535
541 : public SurfaceBase
542 {
543 public:
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556 Density(const Density& rho);
557
560 virtual ~Density();
562
568 Density& operator = (const Density& rho);
570 };
571
576 : public SurfaceBase
577 {
578 public:
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595 virtual ~VdWSurface();
597
603 VdWSurface& operator = (const VdWSurface& s);
605 };
606
607} // namespace BALL
608
609#endif // BALL_QSAR_SURFACEDESCRIPTORS_H
610
#define BALL_CREATE(name)
Definition create.h:62
PositiveVdWSurface(const PositiveVdWSurface &ps)
BALL_CREATE(PositiveVdWSurface)
#define BALL_EXPORT