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core::scoring::disulfides Namespace Reference

Classes

class  CentroidDisulfideEnergy
 
class  CentroidDisulfideNeighborIterator
 An iterator over the disulfide bonds a residue forms. More...
 
class  CentroidDisulfideNeighborConstIterator
 Just a const version of CentroidDisulfideNeighborIterator. More...
 
class  CentroidDisulfideEnergyComponents
 Storage for Disulfide Energy Terms. More...
 
class  CentroidDisulfideEnergyContainer
 
class  CentroidDisulfideEnergyCreator
 
class  CentroidDisulfidePotential
 
class  Cb_Distance_Func
 Score based on the distance between Cb. More...
 
class  Cen_Distance_Func
 
class  CaCbCb_Angle_Func
 
class  NCaCaC_Dihedral_Func
 
class  CaCbCbCa_Dihedral_Func
 
class  DisulfideAtomIndices
 This class is used by the *DisulfideEnergyContainer and the *DisulfidePotential classes to rapidly index into a residue that's known to form a disulfide. For the sake of computing derivatives, there are only three atoms that need to be readily available: CA, CB, and the atom which makes the disulfide bond, either SG or CEN. The DisulfideEnergyContainer is responsible for keeping the indices in one of these objects up-to-date with the residue it is meant to shadow. More...
 
class  DisulfideMatchingDatabase
 
class  DisulfideMatchingEnergy
 
class  DisulfideMatchingNeighborIterator
 An iterator over the disulfide bonds a residue forms. More...
 
class  DisulfideMatchingNeighborConstIterator
 Just a const version of DisulfideMatchingNeighborIterator. More...
 
class  DisulfideMatchingEnergyComponents
 Storage for Disulfide Energy Terms. More...
 
class  DisulfideMatchingEnergyContainer
 
class  DisulfideMatchingEnergyCreator
 
class  DisulfideMatchingPotential
 
class  RT_helper
 
class  DisulfMinData
 
class  FullatomDisulfideEnergy
 
class  DisulfResNeighbIterator
 
class  DisulfResNeighbConstIterator
 
class  FullatomDisulfideEnergyComponents
 
class  FullatomDisulfideEnergyContainer
 
class  FullatomDisulfideEnergyCreator
 
class  FullatomDisulfidePotential
 
class  CBSG_Dihedral_Func
 
class  SGSG_Dihedral_Func
 
class  CB_Angle_Func
 
class  SG_Dist_Func
 

Typedefs

typedef
utility::pointer::owning_ptr
< CentroidDisulfideEnergy
CentroidDisulfideEnergyOP
 
typedef
utility::pointer::owning_ptr
< CentroidDisulfideEnergy
const > 
CentroidDisulfideEnergyCOP
 
typedef
utility::pointer::owning_ptr
< CentroidDisulfideEnergyContainer
CentroidDisulfideEnergyContainerOP
 
typedef
utility::pointer::owning_ptr
< CentroidDisulfideEnergyContainer
const > 
CentroidDisulfideEnergyContainerCOP
 
typedef
utility::pointer::access_ptr
< CentroidDisulfideEnergyContainer
CentroidDisulfideEnergyContainerAP
 
typedef
utility::pointer::access_ptr
< CentroidDisulfideEnergyContainer
const > 
CentroidDisulfideEnergyContainerCAP
 
typedef
utility::pointer::owning_ptr
< CentroidDisulfidePotential
CentroidDisulfidePotentialOP
 
typedef
utility::pointer::owning_ptr
< CentroidDisulfidePotential
const > 
CentroidDisulfidePotentialCOP
 
typedef
utility::pointer::access_ptr
< CentroidDisulfidePotential
CentroidDisulfidePotentialAP
 
typedef
utility::pointer::access_ptr
< CentroidDisulfidePotential
const > 
CentroidDisulfidePotentialCAP
 
typedef
utility::pointer::owning_ptr
< Cb_Distance_Func
Cb_Distance_FuncOP
 
typedef
utility::pointer::owning_ptr
< Cen_Distance_Func
Cen_Distance_FuncOP
 
typedef
utility::pointer::owning_ptr
< CaCbCb_Angle_Func
CaCbCb_Angle_FuncOP
 
typedef
utility::pointer::owning_ptr
< NCaCaC_Dihedral_Func
NCaCaC_Dihedral_FuncOP
 
typedef
utility::pointer::owning_ptr
< CaCbCbCa_Dihedral_Func
CaCbCbCa_Dihedral_FuncOP
 
typedef
utility::pointer::owning_ptr
< Cb_Distance_Func const > 
Cb_Distance_FuncCOP
 
typedef
utility::pointer::owning_ptr
< Cen_Distance_Func const > 
Cen_Distance_FuncCOP
 
typedef
utility::pointer::owning_ptr
< CaCbCb_Angle_Func const > 
CaCbCb_Angle_FuncCOP
 
typedef
utility::pointer::owning_ptr
< NCaCaC_Dihedral_Func const > 
NCaCaC_Dihedral_FuncCOP
 
typedef
utility::pointer::owning_ptr
< CaCbCbCa_Dihedral_Func const > 
CaCbCbCa_Dihedral_FuncCOP
 
typedef
utility::pointer::access_ptr
< Cb_Distance_Func
Cb_Distance_FuncAP
 
typedef
utility::pointer::access_ptr
< Cen_Distance_Func
Cen_Distance_FuncAP
 
typedef
utility::pointer::access_ptr
< CaCbCb_Angle_Func
CaCbCb_Angle_FuncAP
 
typedef
utility::pointer::access_ptr
< NCaCaC_Dihedral_Func
NCaCaC_Dihedral_FuncAP
 
typedef
utility::pointer::access_ptr
< CaCbCbCa_Dihedral_Func
CaCbCbCa_Dihedral_FuncAP
 
typedef
utility::pointer::access_ptr
< Cb_Distance_Func const > 
Cb_Distance_FuncCAP
 
typedef
utility::pointer::access_ptr
< Cen_Distance_Func const > 
Cen_Distance_FuncCAP
 
typedef
utility::pointer::access_ptr
< CaCbCb_Angle_Func const > 
CaCbCb_Angle_FuncCAP
 
typedef
utility::pointer::access_ptr
< NCaCaC_Dihedral_Func const > 
NCaCaC_Dihedral_FuncCAP
 
typedef
utility::pointer::access_ptr
< CaCbCbCa_Dihedral_Func const > 
CaCbCbCa_Dihedral_FuncCAP
 
typedef
utility::pointer::owning_ptr
< DisulfideMatchingEnergy
DisulfideMatchingEnergyOP
 
typedef
utility::pointer::owning_ptr
< DisulfideMatchingEnergy
const > 
DisulfideMatchingEnergyCOP
 
typedef
utility::pointer::owning_ptr
< DisulfideMatchingEnergyContainer
DisulfideMatchingEnergyContainerOP
 
typedef
utility::pointer::owning_ptr
< DisulfideMatchingEnergyContainer
const > 
DisulfideMatchingEnergyContainerCOP
 
typedef
utility::pointer::access_ptr
< DisulfideMatchingEnergyContainer
DisulfideMatchingEnergyContainerAP
 
typedef
utility::pointer::access_ptr
< DisulfideMatchingEnergyContainer
const > 
DisulfideMatchingEnergyContainerCAP
 
typedef
utility::pointer::owning_ptr
< DisulfideMatchingPotential
DisulfideMatchingPotentialOP
 
typedef
utility::pointer::owning_ptr
< DisulfideMatchingPotential
const > 
DisulfideMatchingPotentialCOP
 
typedef
utility::pointer::access_ptr
< DisulfideMatchingPotential
DisulfideMatchingPotentialAP
 
typedef
utility::pointer::access_ptr
< DisulfideMatchingPotential
const > 
DisulfideMatchingPotentialCAP
 
typedef
utility::pointer::owning_ptr
< DisulfMinData
DisulfMinDataOP
 
typedef
utility::pointer::owning_ptr
< DisulfMinData const > 
DisulfMinDataCOP
 
typedef
utility::pointer::owning_ptr
< FullatomDisulfideEnergy
FullatomDisulfideEnergyOP
 
typedef
utility::pointer::owning_ptr
< FullatomDisulfideEnergy
const > 
FullatomDisulfideEnergyCOP
 
typedef
utility::pointer::owning_ptr
< FullatomDisulfideEnergyContainer
FullatomDisulfideEnergyContainerOP
 
typedef
utility::pointer::owning_ptr
< FullatomDisulfideEnergyContainer
const > 
FullatomDisulfideEnergyContainerCOP
 
typedef
utility::pointer::access_ptr
< FullatomDisulfideEnergyContainer
FullatomDisulfideEnergyContainerAP
 
typedef
utility::pointer::access_ptr
< FullatomDisulfideEnergyContainer
const > 
FullatomDisulfideEnergyContainerCAP
 
typedef
utility::pointer::owning_ptr
< FullatomDisulfidePotential
FullatomDisulfidePotentialOP
 
typedef
utility::pointer::owning_ptr
< FullatomDisulfidePotential
const > 
FullatomDisulfidePotentialCOP
 
typedef
utility::pointer::access_ptr
< FullatomDisulfidePotential
FullatomDisulfidePotentialAP
 
typedef
utility::pointer::access_ptr
< FullatomDisulfidePotential
const > 
FullatomDisulfidePotentialCAP
 
typedef
utility::pointer::owning_ptr
< CBSG_Dihedral_Func
CBSG_Dihedral_FuncOP
 
typedef
utility::pointer::owning_ptr
< SGSG_Dihedral_Func
SGSG_Dihedral_FuncOP
 
typedef
utility::pointer::owning_ptr
< CB_Angle_Func
CB_Angle_FuncOP
 
typedef
utility::pointer::owning_ptr
< SG_Dist_Func
SG_Dist_FuncOP
 

Enumerations

enum  DisulfideDerivativeAtom {
  NO_DERIVATIVES_FOR_ATOM = 0, CYS_C_ALPHA, CYS_C_BETA, CYS_S_GAMMA,
  CYS_CEN
}
 

Functions

static basic::Tracer TR ("core.scoring.disulfides.CentroidDisulfideEnergy")
 
static basic::Tracer TR ("core.scoring.disulfides.CentroidDisulfideEnergyContainer")
 
static HistogramCOP< Real,
Real >::Type 
histogram_from_db (string file)
 Helper function for initializing Histograms from the database. More...
 
static basic::Tracer TR ("core.scoring.disulfides.DisulfideMatchingEnergy")
 
static basic::Tracer TR ("core.scoring.disulfides.DisulfideMatchingEnergyContainer")
 

Typedef Documentation

Definition at line 52 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 58 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 46 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 40 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 54 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 60 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 48 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 42 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 40 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 50 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 56 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 44 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 36 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 36 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 51 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 57 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 45 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 39 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 33 of file CentroidDisulfideEnergyContainer.fwd.hh.

Definition at line 34 of file CentroidDisulfideEnergyContainer.fwd.hh.

Definition at line 32 of file CentroidDisulfideEnergyContainer.fwd.hh.

Definition at line 29 of file CentroidDisulfideEnergyContainer.fwd.hh.

Definition at line 28 of file CentroidDisulfideEnergy.fwd.hh.

Definition at line 25 of file CentroidDisulfideEnergy.fwd.hh.

Definition at line 29 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 30 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 28 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 26 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 32 of file DisulfideMatchingEnergyContainer.fwd.hh.

Definition at line 33 of file DisulfideMatchingEnergyContainer.fwd.hh.

Definition at line 31 of file DisulfideMatchingEnergyContainer.fwd.hh.

Definition at line 28 of file DisulfideMatchingEnergyContainer.fwd.hh.

Definition at line 28 of file DisulfideMatchingEnergy.fwd.hh.

Definition at line 25 of file DisulfideMatchingEnergy.fwd.hh.

Definition at line 29 of file DisulfideMatchingPotential.fwd.hh.

Definition at line 30 of file DisulfideMatchingPotential.fwd.hh.

Definition at line 28 of file DisulfideMatchingPotential.fwd.hh.

Definition at line 26 of file DisulfideMatchingPotential.fwd.hh.

Definition at line 63 of file FullatomDisulfideEnergy.cc.

Definition at line 62 of file FullatomDisulfideEnergy.cc.

Definition at line 33 of file FullatomDisulfideEnergyContainer.fwd.hh.

Definition at line 34 of file FullatomDisulfideEnergyContainer.fwd.hh.

Definition at line 32 of file FullatomDisulfideEnergyContainer.fwd.hh.

Definition at line 29 of file FullatomDisulfideEnergyContainer.fwd.hh.

Definition at line 27 of file FullatomDisulfideEnergy.fwd.hh.

Definition at line 24 of file FullatomDisulfideEnergy.fwd.hh.

Definition at line 30 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 31 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 28 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 25 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 53 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 59 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 47 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 41 of file CentroidDisulfidePotential.fwd.hh.

Definition at line 41 of file FullatomDisulfidePotential.fwd.hh.

Definition at line 39 of file FullatomDisulfidePotential.fwd.hh.

Enumeration Type Documentation

Enumerator
NO_DERIVATIVES_FOR_ATOM 
CYS_C_ALPHA 
CYS_C_BETA 
CYS_S_GAMMA 
CYS_CEN 

Definition at line 22 of file DisulfideAtomIndices.fwd.hh.

Function Documentation

static HistogramCOP<Real,Real>::Type core::scoring::disulfides::histogram_from_db ( string  file)
static

Helper function for initializing Histograms from the database.

Note
The static functions in FullatomDisulfidePotential are a more elegant way to initialize the Histograms

Definition at line 346 of file CentroidDisulfidePotential.cc.

Referenced by core::scoring::disulfides::Cen_Distance_Func::func(), core::scoring::disulfides::CaCbCb_Angle_Func::func(), core::scoring::disulfides::NCaCaC_Dihedral_Func::func(), and core::scoring::disulfides::CaCbCbCa_Dihedral_Func::func().

static basic::Tracer core::scoring::disulfides::TR ( "core.scoring.disulfides.DisulfideMatchingEnergyContainer"  )
static
static basic::Tracer core::scoring::disulfides::TR ( "core.scoring.disulfides.CentroidDisulfideEnergyContainer"  )
static
static basic::Tracer core::scoring::disulfides::TR ( "core.scoring.disulfides.DisulfideMatchingEnergy"  )
static
static basic::Tracer core::scoring::disulfides::TR ( "core.scoring.disulfides.CentroidDisulfideEnergy"  )
static