BALL
1.5.0
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include
BALL
SCORING
FUNCTIONS
rescoring3D.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_FUNCTIONS_RESCORING3D_H
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#define BALL_SCORING_FUNCTIONS_RESCORING3D_H
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#include <
BALL/SCORING/FUNCTIONS/rescoring.h
>
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#include <
BALL/DATATYPE/regularData3D.h
>
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namespace
BALL
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{
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class
BALL_EXPORT
Rescoring3D
:
public
Rescoring
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{
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public
:
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Rescoring3D
(
AtomContainer
& receptor,
AtomContainer
& reference_ligand,
Options
& options,
String
free_energy_label,
ScoringFunction
* sf);
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std::list<std::pair<String, RegularData3D*> >
generateRegularData3DGrids
();
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protected
:
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void
setup_
();
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void
generateScoreContributions_
(
Molecule
* mol, std::vector<std::vector<double> >* matrix, std::vector<double>* v);
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virtual
void
generateAtomScoreContributions_
(
const
Atom
* atom, std::vector<double>& contributions);
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Size
sizeX_
;
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Size
sizeY_
;
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Size
sizeZ_
;
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double
resolution_
;
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Vector3
origin_
;
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std::vector<String>
reg3D_grid_names_
;
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};
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}
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#endif
regularData3D.h
rescoring.h
BALL
Definition
constants.h:13
BALL::Options
Definition
options.h:48
BALL::String
Definition
string.h:57
BALL::Atom
Definition
atom.h:90
BALL::AtomContainer
Definition
atomContainer.h:32
BALL::Molecule
Definition
molecule.h:31
BALL::TVector3< float >
BALL::ScoringFunction
Definition
scoringFunction.h:29
BALL::Rescoring
Definition
rescoring.h:18
BALL::Rescoring3D
Definition
rescoring3D.h:16
BALL::Rescoring3D::sizeZ_
Size sizeZ_
Definition
rescoring3D.h:35
BALL::Rescoring3D::Rescoring3D
Rescoring3D(AtomContainer &receptor, AtomContainer &reference_ligand, Options &options, String free_energy_label, ScoringFunction *sf)
BALL::Rescoring3D::generateRegularData3DGrids
std::list< std::pair< String, RegularData3D * > > generateRegularData3DGrids()
BALL::Rescoring3D::origin_
Vector3 origin_
Definition
rescoring3D.h:37
BALL::Rescoring3D::reg3D_grid_names_
std::vector< String > reg3D_grid_names_
Definition
rescoring3D.h:40
BALL::Rescoring3D::generateAtomScoreContributions_
virtual void generateAtomScoreContributions_(const Atom *atom, std::vector< double > &contributions)
BALL::Rescoring3D::sizeX_
Size sizeX_
Definition
rescoring3D.h:33
BALL::Rescoring3D::generateScoreContributions_
void generateScoreContributions_(Molecule *mol, std::vector< std::vector< double > > *matrix, std::vector< double > *v)
BALL::Rescoring3D::resolution_
double resolution_
Definition
rescoring3D.h:36
BALL::Rescoring3D::sizeY_
Size sizeY_
Definition
rescoring3D.h:34
BALL::Rescoring3D::setup_
void setup_()
BALL_SIZE_TYPE
BALL_EXPORT
#define BALL_EXPORT
Definition
COMMON/global.h:50
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