BALL 1.5.0
energyProcessor.h
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1// -*- Mode: C++; tab-width: 2; -*-
2// vi: set ts=2:
3//
4// $Id: energyProcessor.h,v 1.17 2005/12/23 17:01:43 amoll Exp $
5//
6
7#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
8#define BALL_ENERGY_ENERGYPROCESSOR_H
9
10#ifndef BALL_COMMON_H
11# include <BALL/common.h>
12#endif
13
14#ifndef BALL_KERNEL_ATOMCONTAINER_H
16#endif
17
18#ifndef BALL_CONCEPT_PROCESSOR_H
20#endif
21
22namespace BALL
23{
31 : public UnaryProcessor<AtomContainer>
32 {
33
34 public:
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49
52 virtual ~EnergyProcessor();
53
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58
61 const EnergyProcessor& operator = (const EnergyProcessor& proc);
62
65 virtual void clear();
66
68
71
74 virtual bool start();
75
78 virtual Processor::Result operator () (AtomContainer& fragment);
79
81
84
87 double getEnergy() const;
88
90
93
96 bool isValid() const;
97
100 bool operator == (const EnergyProcessor& proc) const;
101
103
104 protected:
105
106 /*_ this is the Fragment for which the computation is to be done */
107 const AtomContainer* fragment_;
108
109 /*_ the calculated energy */
110 double energy_;
111
112 /*_ the valid flag */
113 bool valid_;
114
115 };
116}
117
118#endif // BALL_ENERGY_ENERGYPROCESSOR_H
#define BALL_CREATE(name)
Definition: create.h:62
Definition: constants.h:13
#define BALL_EXPORT
Definition: COMMON/global.h:50