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

typedef utility::pointer::shared_ptr< DatabaseOccSolEne > core::scoring::geometric_solvation::DatabaseOccSolEneOP

typedef utility::pointer::shared_ptr< GeometricSolEnergyEvaluator const > core::scoring::geometric_solvation::GeometricSolEnergyEvaluatorCOP

typedef utility::pointer::shared_ptr< GeometricSolEnergyEvaluator > core::scoring::geometric_solvation::GeometricSolEnergyEvaluatorOP

Enumeration Type Documentation

enum core::scoring::geometric_solvation::OccFitParam

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
	)

References core::conformation::Residue::abase2(), core::scoring::hbonds::HBondDerivs::abase2_deriv, core::scoring::hbonds::HBondDerivs::abase_deriv, core::scoring::hbonds::HBondDerivs::acc_deriv, core::scoring::hbonds::assign_abase_derivs(), core::scoring::hbonds::HBondDerivs::don_deriv, core::scoring::DerivVectorPair::f1(), core::scoring::DerivVectorPair::f2(), and core::scoring::hbonds::HBondDerivs::h_deriv.

Referenced by core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::eval_intrares_derivatives(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::eval_residue_pair_derivatives().

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
	)

References core::scoring::hbonds::HBondDerivs::abase2_deriv, core::scoring::hbonds::HBondDerivs::abase_deriv, core::scoring::hbonds::HBondDerivs::acc_deriv, core::conformation::Residue::atom_base(), core::scoring::hbonds::HBondDerivs::don_deriv, core::scoring::DerivVectorPair::f1(), core::scoring::DerivVectorPair::f2(), and core::scoring::hbonds::HBondDerivs::h_deriv.

Referenced by core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::eval_intrares_derivatives(), and core::scoring::geometric_solvation::GeometricSolEnergyEvaluator::eval_residue_pair_derivatives().

static basic::Tracer core::scoring::geometric_solvation::tr ( "core.scoring.geometric_solvation.DatabaseOccSolEne"  )

static