BALL 1.5.0
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
22 : public SurfaceBase
23 {
24 public:
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49 PositiveVdWSurface& operator = (const PositiveVdWSurface& ps);
51 };
52
58 : public SurfaceBase
59 {
60 public:
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85 NegativeVdWSurface& operator = (const NegativeVdWSurface& ns);
87 };
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95 : public SurfaceBase
96 {
97 public:
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124 };
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132 : public SurfaceBase
133 {
134 public:
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161 };
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168 : public SurfaceBase
169 {
170 public:
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197 };
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204 : public SurfaceBase
205 {
206 public:
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223 virtual ~PolarVdWSurface();
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231 PolarVdWSurface& operator = (const PolarVdWSurface& ps);
233 };
234
242 : public SurfaceBase
243 {
244 public:
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275 double compute(AtomContainer& ac);
277 };
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286 : public SurfaceBase
287 {
288 public:
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306 //q}
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319 double compute(AtomContainer& ac);
321 };
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331 : public SurfaceBase
332 {
333 public:
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364 double compute(AtomContainer& ac);
366 };
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376 : public SurfaceBase
377 {
378 public:
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409 double compute(AtomContainer& ac);
411 };
412
420 : public SurfaceBase
421 {
422 public:
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453 double compute(AtomContainer& ac);
455 };
456
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
Definition: constants.h:13
PositiveVdWSurface(const PositiveVdWSurface &ps)
BALL_CREATE(PositiveVdWSurface)
#define BALL_EXPORT
Definition: COMMON/global.h:50