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