#include <BALL/DOCKING/GENETICDOCK/dockProblem.h>
Definition at line 35 of file dockProblem.h.
◆ DockProblem() [1/2]
BALL::DockProblem::DockProblem |
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◆ DockProblem() [2/2]
◆ ~DockProblem()
virtual BALL::DockProblem::~DockProblem |
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◆ calculate()
virtual double BALL::DockProblem::calculate |
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calculate fitness score for one individual
◆ connectTo()
◆ getLigand()
◆ move()
void BALL::DockProblem::move |
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◆ redraw()
bool BALL::DockProblem::redraw |
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true if best solution has changed
◆ restore()
void BALL::DockProblem::restore |
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set all rotable molecules to original positions
◆ setup()
◆ binding_pocket_center_
Vector3 BALL::DockProblem::binding_pocket_center_ |
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◆ docker_
◆ double_parameter_
◆ draw_ligand_
◆ ligand_
◆ ligand_positions_
std::vector<Vector3 > BALL::DockProblem::ligand_positions_ |
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Vector to restore the position values of the ligand
Definition at line 98 of file dockProblem.h.
◆ opt_
◆ post_dock_optimization_
bool BALL::DockProblem::post_dock_optimization_ |
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◆ quaternion_parameter_
◆ rb_
◆ redraw_
bool BALL::DockProblem::redraw_ |
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◆ scoring_function_
◆ t_extension_
Vector3 BALL::DockProblem::t_extension_ |
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◆ t_origin_
Vector3 BALL::DockProblem::t_origin_ |
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variables to store position and extentions of ligand and receptor
Definition at line 88 of file dockProblem.h.