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core::scoring::geometric_solvation Namespace Reference

Classes

class  DatabaseOccSolEne
 
class  GeometricSolEnergyEvaluator
 

Typedefs

typedef
utility::pointer::shared_ptr
< DatabaseOccSolEne
DatabaseOccSolEneOP
 
typedef
utility::pointer::shared_ptr
< DatabaseOccSolEne const > 
DatabaseOccSolEneCOP
 
typedef
utility::pointer::shared_ptr
< GeometricSolEnergyEvaluator
GeometricSolEnergyEvaluatorOP
 
typedef
utility::pointer::shared_ptr
< GeometricSolEnergyEvaluator
const > 
GeometricSolEnergyEvaluatorCOP
 

Enumerations

enum  OccFitParam {
  OccFitParam_amp = 1, OccFitParam_dist_mu, OccFitParam_twice_dist_sigma_sq, OccFitParam_cos_angle_mu,
  OccFitParam_twice_cos_angle_sigma_sq, OccFitParam_max_sq_dist, OccFitParam_min_cos_angle, OccFitParam_num_params = OccFitParam_min_cos_angle
}
 

Functions

static basic::Tracer tr ("core.scoring.geometric_solvation.DatabaseOccSolEne")
 
void fill_atom_derivs_for_donor (hbonds::HBondDerivs const &deriv, core::conformation::Residue const &don_rsd, Size const don_hatm, Size const occatm, utility::vector1< DerivVectorPair > &don_atom_derivs, utility::vector1< DerivVectorPair > &occ_atom_derivs, hbonds::HBEvalTuple const &, hbonds::HBondOptions const &, Real const &weighted_energy)
 
void fill_atom_derivs_for_acceptor (hbonds::HBondDerivs const &deriv, core::conformation::Residue const &acc_rsd, Size const aatm, Size const occatm, utility::vector1< DerivVectorPair > &acc_atom_derivs, utility::vector1< DerivVectorPair > &occ_atom_derivs, hbonds::HBEvalTuple const &hbe_type, hbonds::HBondOptions const &hbond_options, Real const &weighted_energy)
 

Typedef Documentation

typedef utility::pointer::shared_ptr< DatabaseOccSolEne const > core::scoring::geometric_solvation::DatabaseOccSolEneCOP

Enumeration Type Documentation

Enumerator
OccFitParam_amp 
OccFitParam_dist_mu 
OccFitParam_twice_dist_sigma_sq 
OccFitParam_cos_angle_mu 
OccFitParam_twice_cos_angle_sigma_sq 
OccFitParam_max_sq_dist 
OccFitParam_min_cos_angle 
OccFitParam_num_params 

Function Documentation

void core::scoring::geometric_solvation::fill_atom_derivs_for_acceptor ( hbonds::HBondDerivs const &  deriv,
core::conformation::Residue const &  acc_rsd,
Size const  aatm,
Size const  occatm,
utility::vector1< DerivVectorPair > &  acc_atom_derivs,
utility::vector1< DerivVectorPair > &  occ_atom_derivs,
hbonds::HBEvalTuple const &  hbe_type,
hbonds::HBondOptions const &  hbond_options,
Real const &  weighted_energy 
)
void core::scoring::geometric_solvation::fill_atom_derivs_for_donor ( hbonds::HBondDerivs const &  deriv,
core::conformation::Residue const &  don_rsd,
Size const  don_hatm,
Size const  occatm,
utility::vector1< DerivVectorPair > &  don_atom_derivs,
utility::vector1< DerivVectorPair > &  occ_atom_derivs,
hbonds::HBEvalTuple const &  ,
hbonds::HBondOptions const &  ,
Real const &  weighted_energy 
)
static basic::Tracer core::scoring::geometric_solvation::tr ( "core.scoring.geometric_solvation.DatabaseOccSolEne"  )
static