BALL
1.5.0
include
BALL
SCORING
COMPONENTS
advElectrostatic.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_ADVELECTROSTATIC_H
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#define BALL_SCORING_COMPONENTS_ADVELECTROSTATIC_H
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#include <
BALL/SCORING/COMPONENTS/electrostatic.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
AdvancedElectrostatic
:
public
Electrostatic
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{
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public :
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AdvancedElectrostatic
(
ScoringFunction
* sf,
Options
& options,
ForceFieldParameters
& forcefield_parameters);
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AdvancedElectrostatic
(
ScoringFunction
* sf,
VanDerWaals
* vdw);
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double
calculateDielectricConstant
(
Vector3
& atom1,
Vector3
& atom2);
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private
:
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float
protein_dielectric_constant_;
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float
solvate_dielectric_constant_;
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};
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}
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#endif // BALL_SCORING_COMPONENTS_ADVELECTROSTATIC_H
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
electrostatic.h
BALL::Options
Definition:
options.h:48
BALL::AdvancedElectrostatic::AdvancedElectrostatic
AdvancedElectrostatic(ScoringFunction *sf, VanDerWaals *vdw)
BALL::AdvancedElectrostatic::calculateDielectricConstant
double calculateDielectricConstant(Vector3 &atom1, Vector3 &atom2)
BALL
Definition:
constants.h:13
BALL::AdvancedElectrostatic::AdvancedElectrostatic
AdvancedElectrostatic(ScoringFunction *sf, Options &options, ForceFieldParameters &forcefield_parameters)
BALL::TVector3< float >
BALL::ForceFieldParameters
Definition:
forceFieldParameters.h:31
BALL::AdvancedElectrostatic
Definition:
advElectrostatic.h:15
BALL::VanDerWaals
Definition:
vanDerWaals.h:17
BALL::Electrostatic
Definition:
electrostatic.h:17
BALL::ScoringFunction
Definition:
scoringFunction.h:29
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