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Public Member Functions | Private Attributes | List of all members
core::scoring::lkball::WaterBuilder Class Reference

#include <LK_BallInfo.hh>

Public Member Functions

 WaterBuilder (Vector const &water, conformation::Residue const &rsd, Size const atom1, Size const atom2, Size const atom3)
 note that this number is re-defined in hbonds.cc !! More...
 
Vector build (conformation::Residue const &rsd) const
 
void derivatives (conformation::Residue const &rsd, numeric::xyzMatrix< Real > &dw_da1, numeric::xyzMatrix< Real > &dw_da2, numeric::xyzMatrix< Real > &dw_da3) const
 
Size atom1 () const
 
Size atom2 () const
 
Size atom3 () const
 

Private Attributes

Size atom1_
 
Size atom2_
 
Size atom3_
 
Vector xyz_local_
 

Detailed Description

Stores the internal coordinates of an ideal water position

Constructor & Destructor Documentation

core::scoring::lkball::WaterBuilder::WaterBuilder ( Vector const &  water,
conformation::Residue const &  rsd,
Size const  atom1,
Size const  atom2,
Size const  atom3 
)

note that this number is re-defined in hbonds.cc !!

Member Function Documentation

Size core::scoring::lkball::WaterBuilder::atom1 ( ) const
inline

References atom1_.

Size core::scoring::lkball::WaterBuilder::atom2 ( ) const
inline

References atom2_.

Size core::scoring::lkball::WaterBuilder::atom3 ( ) const
inline

References atom3_.

Vector core::scoring::lkball::WaterBuilder::build ( conformation::Residue const &  rsd) const
void core::scoring::lkball::WaterBuilder::derivatives ( conformation::Residue const &  rsd,
numeric::xyzMatrix< Real > &  dw_da1,
numeric::xyzMatrix< Real > &  dw_da2,
numeric::xyzMatrix< Real > &  dw_da3 
) const

Member Data Documentation

Size core::scoring::lkball::WaterBuilder::atom1_
private

Referenced by atom1(), build(), and derivatives().

Size core::scoring::lkball::WaterBuilder::atom2_
private

Referenced by atom2(), build(), and derivatives().

Size core::scoring::lkball::WaterBuilder::atom3_
private

Referenced by atom3(), build(), and derivatives().

Vector core::scoring::lkball::WaterBuilder::xyz_local_
private

Referenced by build(), and derivatives().


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