BALL
1.5.0
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include
BALL
ENERGY
energyProcessor.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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// $Id: energyProcessor.h,v 1.17 2005/12/23 17:01:43 amoll Exp $
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//
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#ifndef BALL_ENERGY_ENERGYPROCESSOR_H
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#define BALL_ENERGY_ENERGYPROCESSOR_H
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#ifndef BALL_COMMON_H
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# include <
BALL/common.h
>
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#endif
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#ifndef BALL_KERNEL_ATOMCONTAINER_H
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# include <
BALL/KERNEL/atomContainer.h
>
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#endif
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#ifndef BALL_CONCEPT_PROCESSOR_H
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# include <
BALL/CONCEPT/processor.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
EnergyProcessor
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:
public
UnaryProcessor
<AtomContainer>
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{
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public
:
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BALL_CREATE
(
EnergyProcessor
)
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EnergyProcessor
();
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EnergyProcessor
(const
EnergyProcessor
& proc);
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virtual ~
EnergyProcessor
();
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const
EnergyProcessor
& operator = (const
EnergyProcessor
& proc);
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virtual
void
clear();
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virtual
bool
start();
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virtual
Processor
::
Result
operator () (
AtomContainer
& fragment);
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double
getEnergy() const;
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bool
isValid() const;
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bool
operator == (const
EnergyProcessor
& proc) const;
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protected:
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/*_ this is the Fragment for which the computation is to be done */
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const
AtomContainer
* fragment_;
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/*_ the calculated energy */
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double
energy_;
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/*_ the valid flag */
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bool
valid_;
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};
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}
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#endif
// BALL_ENERGY_ENERGYPROCESSOR_H
common.h
atomContainer.h
processor.h
BALL_CREATE
#define BALL_CREATE(name)
Definition
create.h:62
BALL
Definition
constants.h:13
BALL::Processor
Definition
processor.h:32
BALL::UnaryProcessor
Definition
processor.h:60
BALL::Result
Definition
result.h:22
BALL::EnergyProcessor
Definition
energyProcessor.h:32
BALL::AtomContainer
Definition
atomContainer.h:32
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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