protocols::nmr::pcs Namespace Reference

Classes
class	AtomGrid
class	AtomGridPoint
	Two utility classes used by the PCSLigandTranformMover. More...
class	PCSEnergy
class	PCSEnergyCreator
class	PCSLigandTransformMover
class	PCSLigandTransformMoverCreator
class	PCSTensorOptimizer

Typedefs
typedef utility::pointer::shared_ptr < PCSEnergy >	PCSEnergyOP
typedef utility::pointer::shared_ptr < PCSEnergy const >	PCSEnergyCOP
typedef utility::pointer::weak_ptr < PCSEnergy >	PCSEnergyAP
typedef utility::pointer::weak_ptr < PCSEnergy const >	PCSEnergyCAP
typedef utility::pointer::shared_ptr < PCSLigandTransformMover >	PCSLigandTransformMoverOP
typedef utility::pointer::shared_ptr < PCSLigandTransformMover const >	PCSLigandTransformMoverCOP
typedef utility::pointer::weak_ptr < PCSLigandTransformMover >	PCSLigandTransformMoverAP
typedef utility::pointer::weak_ptr < PCSLigandTransformMover const >	PCSLigandTransformMoverCAP
typedef utility::pointer::shared_ptr < PCSTensorOptimizer >	PCSTensorOptimizerOP
typedef utility::pointer::shared_ptr < PCSTensorOptimizer const >	PCSTensorOptimizerCOP
typedef utility::pointer::weak_ptr < PCSTensorOptimizer >	PCSTensorOptimizerAP
typedef utility::pointer::weak_ptr < PCSTensorOptimizer const >	PCSTensorOptimizerCAP

Functions
static basic::Tracer	TR ("protocols.nmr.pcs.PCSEnergy")
static basic::Tracer	TR ("protocols.nmr.pcs.PCSLigandTransformMover")
void	pcs_lmmin (core::Real const *par, int, void const *data, core::Real *fvec, int *)
static basic::Tracer	TR ("protocols.nmr.pcs.PCSTensorOptimizer")

Typedef Documentation

typedef utility::pointer::weak_ptr< PCSEnergy > protocols::nmr::pcs::PCSEnergyAP

typedef utility::pointer::weak_ptr< PCSEnergy const > protocols::nmr::pcs::PCSEnergyCAP

typedef utility::pointer::shared_ptr< PCSEnergy const > protocols::nmr::pcs::PCSEnergyCOP

typedef utility::pointer::shared_ptr< PCSEnergy > protocols::nmr::pcs::PCSEnergyOP

typedef utility::pointer::weak_ptr< PCSLigandTransformMover > protocols::nmr::pcs::PCSLigandTransformMoverAP

typedef utility::pointer::weak_ptr< PCSLigandTransformMover const > protocols::nmr::pcs::PCSLigandTransformMoverCAP

typedef utility::pointer::shared_ptr< PCSLigandTransformMover const > protocols::nmr::pcs::PCSLigandTransformMoverCOP

typedef utility::pointer::shared_ptr< PCSLigandTransformMover > protocols::nmr::pcs::PCSLigandTransformMoverOP

typedef utility::pointer::weak_ptr< PCSTensorOptimizer > protocols::nmr::pcs::PCSTensorOptimizerAP

typedef utility::pointer::weak_ptr< PCSTensorOptimizer const > protocols::nmr::pcs::PCSTensorOptimizerCAP

typedef utility::pointer::shared_ptr< PCSTensorOptimizer const > protocols::nmr::pcs::PCSTensorOptimizerCOP

typedef utility::pointer::shared_ptr< PCSTensorOptimizer > protocols::nmr::pcs::PCSTensorOptimizerOP

Function Documentation

void protocols::nmr::pcs::pcs_lmmin	(	core::Real const *	par,
		int	,
		void const *	data,
		core::Real *	fvec,
		int *
	)

• par is an array of the positional parameters to be fitted [x, y, z, alpha, beta, gamma]
• data is a pointer to the LMMinPCSDataRef container reference
• fvc is an array holding the residuals of the fit calculation

References core::scoring::pcs, core::scoring::nmr::pcs_func(), core::scoring::nmr::rotation_matrix_from_euler_angles(), and protocols::nmr::pcs::PCSLigandTransformMover::LMMinPCSDataRef::xyz_delta_.

static basic::Tracer protocols::nmr::pcs::TR ( "protocols.nmr.pcs.PCSTensorOptimizer"  )

static

static basic::Tracer protocols::nmr::pcs::TR ( "protocols.nmr.pcs.PCSLigandTransformMover"  )

static

static basic::Tracer protocols::nmr::pcs::TR ( "protocols.nmr.pcs.PCSEnergy"  )

static

Referenced by protocols::nmr::pcs::PCSLigandTransformMover::apply(), protocols::nmr::pcs::PCSLigandTransformMover::find_best_ligand_pose_with_grid_search(), protocols::nmr::pcs::PCSLigandTransformMover::move_ligand_close_to_surface(), protocols::nmr::pcs::PCSLigandTransformMover::optimize_ligand_pose_with_nls(), and protocols::nmr::pcs::PCSLigandTransformMover::parse_my_tag().