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dockProblem.h
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// ----------------------------------------------------
// $Maintainer: Marcel Schumann $
// $Authors: Jan Fuhrmann, Marcel Schumann $
// ----------------------------------------------------
#ifndef BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
#define BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H
#include <vector>
#include <string>
#include <BALL/MATHS/vector3.h>
#include <BALL/KERNEL/system.h>
#include <BALL/KERNEL/molecule.h>
#include <BALL/KERNEL/protein.h>
#include <BALL/MATHS/vector3.h>
#include <BALL/DOCKING/GENETICDOCK/rotateBonds.h>
#include <BALL/DOCKING/GENETICDOCK/geneticAlgorithm.h>
#include <BALL/DOCKING/GENETICDOCK/evolutionaryDocking.h>
#include <BALL/DOCKING/GENETICDOCK/parameter.h>
#include <BALL/SCORING/COMMON/scoringFunction.h>
#include <BALL/MATHS/matrix44.h>
#include <BALL/MATHS/quaternion.h>
#ifndef BALL_DOCKING_COMMON_CONFORMATIONSET_H
# include <BALL/DOCKING/COMMON/conformationSet.h>
#endif // BALL_DOCKING_COMMON_CONFORMATIONSET_H
namespace BALL
{
class BALL_EXPORT BALL_DEPRECATED DockProblem
{
public:
DockProblem();
DockProblem(AtomContainer& sys_lig, BALL::ScoringFunction* sf, EvolutionaryDocking* docker, bool post_dock_optimization);
virtual ~DockProblem();
virtual void setup(AtomContainer& sys_lig);
virtual double calculate();
void move();
bool redraw();
AtomContainer* getLigand();
void connectTo(GeneticAlgorithm* opt);
protected:
EvolutionaryDocking* docker_;
DoubleParameter double_parameter_;
QuaternionParameter quaternion_parameter_;
AtomContainer* ligand_, *draw_ligand_;
Vector3 t_origin_, t_extension_;
Vector3 binding_pocket_center_;
BALL::ScoringFunction* scoring_function_;
std::vector<Vector3 > ligand_positions_;
RotateBonds* rb_;
void restore();
Options opt_;
bool redraw_;
bool post_dock_optimization_;
};
}
#endif /* BALL_DOCKING_GENETICDOCK_DOCKPROBLEM_H */
BALL_DEPRECATED
#define BALL_DEPRECATED
Definition COMMON/global.h:64
BALL_EXPORT
#define BALL_EXPORT
Definition COMMON/global.h:50
system.h
BALL::AtomContainer
Definition atomContainer.h:32
BALL::DockProblem::post_dock_optimization_
bool post_dock_optimization_
Definition dockProblem.h:116
BALL::DockProblem::getLigand
AtomContainer * getLigand()
BALL::DockProblem::ligand_
AtomContainer * ligand_
Definition dockProblem.h:84
BALL::DockProblem::rb_
RotateBonds * rb_
Definition dockProblem.h:102
BALL::DockProblem::double_parameter_
DoubleParameter double_parameter_
Definition dockProblem.h:78
BALL::DockProblem::restore
void restore()
BALL::DockProblem::binding_pocket_center_
Vector3 binding_pocket_center_
Definition dockProblem.h:90
BALL::DockProblem::opt_
Options opt_
Definition dockProblem.h:112
BALL::DockProblem::t_origin_
Vector3 t_origin_
Definition dockProblem.h:88
BALL::DockProblem::setup
virtual void setup(AtomContainer &sys_lig)
BALL::DockProblem::move
void move()
BALL::DockProblem::~DockProblem
virtual ~DockProblem()
BALL::DockProblem::DockProblem
DockProblem()
BALL::DockProblem::redraw_
bool redraw_
Definition dockProblem.h:114
BALL::DockProblem::DockProblem
DockProblem(AtomContainer &sys_lig, BALL::ScoringFunction *sf, EvolutionaryDocking *docker, bool post_dock_optimization)
BALL::DockProblem::scoring_function_
BALL::ScoringFunction * scoring_function_
Definition dockProblem.h:94
BALL::DockProblem::ligand_positions_
std::vector< Vector3 > ligand_positions_
Definition dockProblem.h:98
BALL::DockProblem::quaternion_parameter_
QuaternionParameter quaternion_parameter_
Definition dockProblem.h:80
BALL::DockProblem::redraw
bool redraw()
BALL::DockProblem::calculate
virtual double calculate()
BALL::DockProblem::t_extension_
Vector3 t_extension_
Definition dockProblem.h:88
BALL::DockProblem::draw_ligand_
AtomContainer * draw_ligand_
Definition dockProblem.h:84
BALL::DockProblem::docker_
EvolutionaryDocking * docker_
Definition dockProblem.h:76
BALL::DockProblem::connectTo
void connectTo(GeneticAlgorithm *opt)
BALL::DoubleParameter
Definition parameter.h:48
BALL::EvolutionaryDocking
Definition evolutionaryDocking.h:35
BALL::GeneticAlgorithm
Definition geneticAlgorithm.h:24
BALL::Options
Definition options.h:48
BALL::QuaternionParameter
Definition parameter.h:74
BALL::RotateBonds
Definition rotateBonds.h:23
BALL::ScoringFunction
Definition scoringFunction.h:29
conformationSet.h
evolutionaryDocking.h
geneticAlgorithm.h
matrix44.h
molecule.h
BALL
Definition constants.h:13
BALL::Vector3
TVector3< float > Vector3
Definition vector3.h:1084
parameter.h
protein.h
quaternion.h
rotateBonds.h
scoringFunction.h
vector3.h