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Public Types | Public Member Functions | Protected Member Functions | Protected Attributes | List of all members
core::scoring::PointWaterPotential Class Reference

#include <PointWaterPotential.hh>

Inheritance diagram for core::scoring::PointWaterPotential:
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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< tableIDpotential_ids_
 

Member Typedef Documentation

◆ AA

◆ Pose

Constructor & Destructor Documentation

◆ PointWaterPotential()

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

◆ ~PointWaterPotential()

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

Member Function Documentation

◆ dampen_longrange_energies()

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

Referenced by read_pointwater_tables().

◆ eval_pointwater_derivs()

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

◆ eval_pointwater_score()

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

◆ read_pointwater_tables()

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

◆ read_table_from_stream()

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

Referenced by read_pointwater_tables().

◆ setup_interpolation()

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

Referenced by read_pointwater_tables().

Member Data Documentation

◆ aa_potentials_

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

◆ lig_potential_acc_sp2_

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

◆ lig_potential_acc_sp3_

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

◆ lig_potential_don_

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

◆ potential_ids_

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

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