BALL
1.5.0
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include
BALL
SCORING
COMPONENTS
vanDerWaals.h
Go to the documentation of this file.
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// ----------------------------------------------------
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// $Maintainer: Marcel Schumann $
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// $Authors: Marcel Schumann $
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// ----------------------------------------------------
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#ifndef BALL_SCORING_COMPONENTS_VANDERWAALS_H
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#define BALL_SCORING_COMPONENTS_VANDERWAALS_H
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#include <
BALL/MOLMEC/AMBER/amberNonBonded.h
>
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namespace
BALL
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{
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class
Electrostatic;
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class
BALL_EXPORT
VanDerWaals
:
public
ScoringComponent
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{
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public :
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VanDerWaals
(
Options
& options,
ForceFieldParameters
& forcefield_parameters);
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VanDerWaals
(
Electrostatic
* es);
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~VanDerWaals
();
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void
update
(
const
vector<std::pair<Atom*, Atom*> >& pair_vector);
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double
updateScore
();
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AmberNonBonded
*
getAmberNonBonded
();
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private
:
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bool
do_calculations_;
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AmberNonBonded
* amber_nb_;
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};
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}
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#endif
// BALL_SCORING_COMPONENTS_VANDERWAALS_H
amberNonBonded.h
BALL
Definition
constants.h:13
BALL::Options
Definition
options.h:48
BALL::AmberNonBonded
Definition
amberNonBonded.h:40
BALL::ForceFieldParameters
Definition
forceFieldParameters.h:31
BALL::ScoringComponent
Definition
scoringComponent.h:21
BALL::Electrostatic
Definition
electrostatic.h:17
BALL::VanDerWaals
Definition
vanDerWaals.h:17
BALL::VanDerWaals::VanDerWaals
VanDerWaals(Options &options, ForceFieldParameters &forcefield_parameters)
BALL::VanDerWaals::~VanDerWaals
~VanDerWaals()
BALL::VanDerWaals::getAmberNonBonded
AmberNonBonded * getAmberNonBonded()
BALL::VanDerWaals::update
void update(const vector< std::pair< Atom *, Atom * > > &pair_vector)
BALL::VanDerWaals::updateScore
double updateScore()
BALL::VanDerWaals::VanDerWaals
VanDerWaals(Electrostatic *es)
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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