core::scoring::PointWaterPotential Class Reference

#include <PointWaterPotential.hh>

Inheritance diagram for core::scoring::PointWaterPotential:

Public Types
typedef pose::Pose	Pose
typedef chemical::AA	AA

Public Member Functions
	PointWaterPotential ()
	~PointWaterPotential () override
Real	eval_pointwater_score (AA const res_aa1, core::conformation::Residue const &res, core::Vector O_pos) const
Real	eval_pointwater_derivs (AA const res_aa1, core::conformation::Residue const &res, core::Vector O_pos, utility::vector1< DerivVectorPair > &r_atom_derivs, utility::vector1< DerivVectorPair > &O_derivs, core::Real wt) const

Protected Member Functions
void	read_pointwater_tables ()
	load tables More...
void	read_table_from_stream (std::istream &, ObjexxFCL::FArray2D< Real > &)
void	setup_interpolation (ObjexxFCL::FArray2D< Real > &, numeric::interpolation::spline::BicubicSpline &)
void	dampen_longrange_energies (ObjexxFCL::FArray2D< Real > &table)

Protected Attributes
utility::vector1 < numeric::interpolation::spline::BicubicSpline >	aa_potentials_
numeric::interpolation::spline::BicubicSpline	lig_potential_don_
numeric::interpolation::spline::BicubicSpline	lig_potential_acc_sp2_
numeric::interpolation::spline::BicubicSpline	lig_potential_acc_sp3_
utility::vector1< tableID >	potential_ids_

Member Typedef Documentation

typedef chemical::AA core::scoring::PointWaterPotential::AA

typedef pose::Pose core::scoring::PointWaterPotential::Pose

Constructor & Destructor Documentation

core::scoring::PointWaterPotential::PointWaterPotential

(

)

References read_pointwater_tables().

core::scoring::PointWaterPotential::~PointWaterPotential ( )

inlineoverride

Member Function Documentation

void core::scoring::PointWaterPotential::dampen_longrange_energies ( ObjexxFCL::FArray2D< Real > &  table )

protected

Referenced by read_pointwater_tables().

Real core::scoring::PointWaterPotential::eval_pointwater_derivs	(	AA const	res_aa1,
		core::conformation::Residue const &	res,
		core::Vector	O_pos,
		utility::vector1< DerivVectorPair > &	r_atom_derivs,
		utility::vector1< DerivVectorPair > &	O_derivs,
		core::Real	wt
	)		const

References aa_potentials_, core::chemical::aa_unk, core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_index(), core::conformation::Residue::atom_type(), core::conformation::Residue::has(), core::conformation::Residue::Hpos_polar(), core::chemical::AtomType::hybridization(), core::conformation::Residue::is_protein(), lig_potential_acc_sp2_, lig_potential_acc_sp3_, lig_potential_don_, potential_ids_, protocols::hybridization::score, core::chemical::SP2_HYBRID, core::chemical::SP3_HYBRID, and core::conformation::Atom::xyz().

Referenced by core::energy_methods::PointWaterEnergy::eval_residue_pair_derivatives().

core::Real core::scoring::PointWaterPotential::eval_pointwater_score	(	AA const	res_aa1,
		core::conformation::Residue const &	res,
		core::Vector	O_pos
	)		const

References aa_potentials_, core::chemical::aa_unk, core::conformation::Residue::accpt_pos(), core::conformation::Residue::atom(), core::conformation::Residue::atom_base(), core::conformation::Residue::atom_index(), core::conformation::Residue::atom_type(), core::conformation::Residue::has(), core::conformation::Residue::Hpos_polar(), core::chemical::AtomType::hybridization(), core::conformation::Residue::is_protein(), lig_potential_acc_sp2_, lig_potential_acc_sp3_, lig_potential_don_, potential_ids_, protocols::hybridization::score, core::chemical::SP2_HYBRID, core::chemical::SP3_HYBRID, and core::conformation::Atom::xyz().

Referenced by core::energy_methods::PointWaterEnergy::residue_pair_energy().

void core::scoring::PointWaterPotential::read_pointwater_tables ( )

protected

load tables

References protocols::cluster::calibur::aa, core::chemical::aa_arg, core::chemical::aa_asn, core::chemical::aa_asp, core::chemical::aa_gln, core::chemical::aa_glu, core::chemical::aa_his, core::chemical::aa_lys, aa_potentials_, core::chemical::aa_ser, core::chemical::aa_thr, core::chemical::aa_trp, core::chemical::aa_tyr, core::chemical::aa_unk, dampen_longrange_energies(), lig_potential_acc_sp2_, lig_potential_acc_sp3_, lig_potential_don_, core::chemical::name_from_aa(), potential_ids_, read_table_from_stream(), and setup_interpolation().

Referenced by PointWaterPotential().

void core::scoring::PointWaterPotential::read_table_from_stream ( std::istream &  stream, ObjexxFCL::FArray2D< Real > &  table  )

protected

Referenced by read_pointwater_tables().

void core::scoring::PointWaterPotential::setup_interpolation ( ObjexxFCL::FArray2D< Real > &  x, numeric::interpolation::spline::BicubicSpline &  sx  )

protected

Referenced by read_pointwater_tables().

Member Data Documentation

utility::vector1< numeric::interpolation::spline::BicubicSpline > core::scoring::PointWaterPotential::aa_potentials_

protected

Referenced by eval_pointwater_derivs(), eval_pointwater_score(), and read_pointwater_tables().

numeric::interpolation::spline::BicubicSpline core::scoring::PointWaterPotential::lig_potential_acc_sp2_

protected

Referenced by eval_pointwater_derivs(), eval_pointwater_score(), and read_pointwater_tables().

numeric::interpolation::spline::BicubicSpline core::scoring::PointWaterPotential::lig_potential_acc_sp3_

protected

Referenced by eval_pointwater_derivs(), eval_pointwater_score(), and read_pointwater_tables().

numeric::interpolation::spline::BicubicSpline core::scoring::PointWaterPotential::lig_potential_don_

protected

Referenced by eval_pointwater_derivs(), eval_pointwater_score(), and read_pointwater_tables().

utility::vector1< tableID > core::scoring::PointWaterPotential::potential_ids_

protected

Referenced by eval_pointwater_derivs(), eval_pointwater_score(), and read_pointwater_tables().

---

The documentation for this class was generated from the following files:

• src/core/scoring/PointWaterPotential.hh
• src/core/scoring/PointWaterPotential.cc