BALL
1.5.0
include
BALL
DOCKING
GENETICDOCK
dockProblem.h
Go to the documentation of this file.
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// ----------------------------------------------------
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// $Maintainer: Marcel Schumann $
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// $Authors: Jan Fuhrmann, Marcel Schumann $
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// ----------------------------------------------------
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#ifndef BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
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#define BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
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#include <vector>
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#include <string>
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#include <
BALL/MATHS/vector3.h
>
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#include <
BALL/KERNEL/system.h
>
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#include <
BALL/KERNEL/molecule.h
>
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#include <
BALL/KERNEL/protein.h
>
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#include <
BALL/MATHS/vector3.h
>
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#include <
BALL/DOCKING/GENETICDOCK/rotateBonds.h
>
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#include <
BALL/DOCKING/GENETICDOCK/geneticAlgorithm.h
>
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#include <
BALL/DOCKING/GENETICDOCK/evolutionaryDocking.h
>
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#include <
BALL/DOCKING/GENETICDOCK/parameter.h
>
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#include <
BALL/SCORING/COMMON/scoringFunction.h
>
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#include <
BALL/MATHS/matrix44.h
>
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#include <
BALL/MATHS/quaternion.h
>
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#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
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# include <
BALL/DOCKING/COMMON/conformationSet.h
>
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#endif // BALL_DOCKING_COMMON_CONFORMATIONSET_H
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namespace
BALL
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{
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class
BALL_EXPORT
BALL_DEPRECATED
DockProblem
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{
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public
:
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DockProblem
();
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DockProblem
(
AtomContainer
& sys_lig,
BALL::ScoringFunction
* sf,
EvolutionaryDocking
* docker,
bool
post_dock_optimization);
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virtual
~
DockProblem
();
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virtual
void
setup(
AtomContainer
& sys_lig);
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virtual
double
calculate();
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void
move();
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bool
redraw();
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AtomContainer
* getLigand();
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void
connectTo(
GeneticAlgorithm
* opt);
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protected
:
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EvolutionaryDocking
*
docker_
;
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DoubleParameter
double_parameter_
;
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QuaternionParameter
quaternion_parameter_
;
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AtomContainer
*
ligand_
, *draw_ligand_;
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Vector3
t_origin_
, t_extension_;
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Vector3
binding_pocket_center_
;
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BALL::ScoringFunction
*
scoring_function_
;
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std::vector<Vector3 >
ligand_positions_
;
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RotateBonds
*
rb_
;
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void
restore();
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Options
opt_
;
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bool
redraw_
;
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bool
post_dock_optimization_
;
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};
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}
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#endif
/* BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H */
BALL::Options
Definition:
options.h:46
BALL_EXPORT
#define BALL_EXPORT
Definition:
COMMON/global.h:50
BALL::ScoringFunction
Definition:
scoringFunction.h:28
geneticAlgorithm.h
system.h
BALL::DockProblem::double_parameter_
DoubleParameter double_parameter_
Definition:
dockProblem.h:78
conformationSet.h
BALL::EvolutionaryDocking
Definition:
evolutionaryDocking.h:34
evolutionaryDocking.h
BALL::DockProblem::redraw_
bool redraw_
Definition:
dockProblem.h:114
vector3.h
BALL::RotateBonds
Definition:
rotateBonds.h:22
BALL::DoubleParameter
Definition:
parameter.h:47
BALL::TVector3< float >
BALL::AtomContainer
Definition:
atomContainer.h:29
BALL::DockProblem::opt_
Options opt_
Definition:
dockProblem.h:112
BALL::DockProblem::rb_
RotateBonds * rb_
Definition:
dockProblem.h:102
BALL
Definition:
constants.h:12
quaternion.h
BALL::DockProblem::scoring_function_
BALL::ScoringFunction * scoring_function_
Definition:
dockProblem.h:94
BALL::DockProblem::quaternion_parameter_
QuaternionParameter quaternion_parameter_
Definition:
dockProblem.h:80
protein.h
BALL_DEPRECATED
#define BALL_DEPRECATED
Definition:
COMMON/global.h:64
BALL::DockProblem::docker_
EvolutionaryDocking * docker_
Definition:
dockProblem.h:76
BALL::DockProblem::ligand_
AtomContainer * ligand_
Definition:
dockProblem.h:84
rotateBonds.h
BALL::QuaternionParameter
Definition:
parameter.h:73
BALL::DockProblem::binding_pocket_center_
Vector3 binding_pocket_center_
Definition:
dockProblem.h:90
BALL::DockProblem::t_origin_
Vector3 t_origin_
Definition:
dockProblem.h:88
BALL::DockProblem
Definition:
dockProblem.h:35
scoringFunction.h
matrix44.h
BALL::DockProblem::ligand_positions_
std::vector< Vector3 > ligand_positions_
Definition:
dockProblem.h:98
BALL::DockProblem::post_dock_optimization_
bool post_dock_optimization_
Definition:
dockProblem.h:116
BALL::GeneticAlgorithm
Definition:
geneticAlgorithm.h:23
parameter.h
molecule.h
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