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include
BALL
SCORING
FUNCTIONS
amberEvaluation.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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// $Id: amberEvaluation.h,v 1.3.18.2 2007/06/17 07:02:21 oliver Exp $
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//
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// Author:
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//
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//
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#ifndef BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
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#define BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
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#ifndef BALL_SCORING_FUNCTIONS_FORCEFIELDEVALUATION_H
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# include <
BALL/SCORING/FUNCTIONS/forceFieldEvaluation.h
>
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#endif
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#ifndef BALL_MOLMEC_AMBER_AMBER_H
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# include <
BALL/MOLMEC/AMBER/amber.h
>
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#endif
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namespace
BALL
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{
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class
BALL_EXPORT
AmberEvaluation
:
public
ForceFieldEvaluation
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{
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public
:
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// Default constructor.
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AmberEvaluation
()
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throw
();
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AmberEvaluation
(
AmberFF
& ff)
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throw
();
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AmberEvaluation
(
AmberFF
& ff,
Options
& option)
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throw
();
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virtual
~
AmberEvaluation
()
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throw
();
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void
setForceField(
ForceField
& ff)
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throw
();
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void
setOptions(
const
Options
& options)
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throw
();
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ForceField
& getForceField()
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throw
();
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const
ForceField
& getForceField()
const
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throw
();
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Options
& getOptions()
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throw
();
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const
Options
& getOptions()
const
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throw
();
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};
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}
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#endif // BALL_SCORING_FUNCTIONS_AMBEREVALUATION_H
forceFieldEvaluation.h
BALL::Options
Definition:
options.h:46
amber.h
BALL::ForceFieldEvaluation
Definition:
forceFieldEvaluation.h:21
BALL
-*- Mode: C++; tab-width: 2; -*-
Definition:
constants.h:12
BALL::AmberFF
Definition:
amber.h:31
BALL::AmberEvaluation
Definition:
amberEvaluation.h:26
BALL::ForceField
Definition:
forceField.h:85
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
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