PCSLigandTransformMover.hh File Reference

Finds a ligand position and orientation that minimizes experimental PCS data through a grid search. The pose found by PCSLigandTransformMover can be used as starting position for subsequent ligand docking. More...

#include <protocols/nmr/pcs/PCSLigandTransformMover.fwd.hh>
#include <protocols/moves/Mover.hh>
#include <core/scoring/nmr/pcs/PCSData.fwd.hh>
#include <core/scoring/nmr/util.hh>
#include <core/types.hh>
#include <core/scoring/ScoreFunction.fwd.hh>
#include <core/pose/Pose.hh>
#include <core/conformation/Residue.fwd.hh>
#include <basic/datacache/DataMap.fwd.hh>
#include <core/kinematics/MoveMap.fwd.hh>
#include <protocols/filters/Filter.fwd.hh>
#include <utility/VirtualBase.hh>
#include <utility/vector1.hh>
#include <utility/fixedsizearray1.hh>
#include <numeric/VoxelGrid.impl.hh>
#include <numeric/geometry/BoundingBox.hh>
#include <iosfwd>
#include <string>
#include <map>

Classes
class	protocols::nmr::pcs::AtomGridPoint
	Two utility classes used by the PCSLigandTranformMover. More...
class	protocols::nmr::pcs::AtomGrid
class	protocols::nmr::pcs::PCSLigandTransformMover
class	protocols::nmr::pcs::PCSLigandTransformMover::LMMinPCSDataRef
	Utility class of PCSLigandTransformMover which holds references to PCSData used in lmmin (Levenberg Marquardt minimization) function. More...

Namespaces
	protocols
	The instance of Loops contained by AbrelaxApplication should be replaced by a LoopsOP.
	protocols::nmr
	protocols::nmr::pcs

Detailed Description

Finds a ligand position and orientation that minimizes experimental PCS data through a grid search. The pose found by PCSLigandTransformMover can be used as starting position for subsequent ligand docking.

last Modified: 06/02/17

Author

Georg Kuenze (georg.nosp@m..kue.nosp@m.nze@v.nosp@m.ande.nosp@m.rbilt.nosp@m..edu)