core::scoring::lkball::WaterBuilder Class Reference

#include <LK_BallInfo.hh>

Public Member Functions
	WaterBuilder ()=default
	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...
bool	operator== (WaterBuilder const &) const
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

WaterBuilder() [1/2]

core::scoring::lkball::WaterBuilder::WaterBuilder ( )

default

WaterBuilder() [2/2]

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 !!

References atom1(), atom2(), and atom3().

Member Function Documentation

atom1()

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

inline

References atom1_.

Referenced by WaterBuilder().

atom2()

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

inline

References atom2_.

Referenced by WaterBuilder().

atom3()

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

inline

References atom3_.

Referenced by WaterBuilder().

build()

Vector core::scoring::lkball::WaterBuilder::build

(

conformation::Residue const &

rsd

)

const

References atom1_, atom2_, atom3_, core::kinematics::Stub::local2global(), core::conformation::Residue::xyz(), and xyz_local_.

derivatives()

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

References atom1_, atom2_, atom3_, core::kinematics::Stub::local2global(), core::conformation::Residue::xyz(), and xyz_local_.

operator==()

bool core::scoring::lkball::WaterBuilder::operator==

(

WaterBuilder const &

o

)

const

References atom1_, atom2_, atom3_, and xyz_local_.

Member Data Documentation

atom1_

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

private

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

atom2_

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

private

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

atom3_

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

private

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

xyz_local_

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

private

Referenced by build(), derivatives(), and operator==().

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

• src/core/scoring/lkball/LK_BallInfo.hh
• src/core/scoring/lkball/LK_BallInfo.cc