BALL::CHPI::CHGroup Class Reference

#include <BALL/SCORING/COMPONENTS/CHPI.h>

Public Member Functions
	CHGroup ()
	~CHGroup ()
	CHGroup (const CHGroup &CH_groups)
	CHGroup (const Atom *C_atom, const Atom *H_atom)
void	setCAtom (const Atom *C_atom)
void	setHAtom (const Atom *H_atom)
void	setAtoms (const Atom *C_atom, const Atom *H_atom)
const Atom *	getHAtom () const
const Atom *	getCAtom () const
void	dump (std::ostream &s=std::cout) const

Detailed Description

A class for storing aliphatic CH groups suitable for building CH- interactions with aromatic rings.

Definition at line 74 of file CHPI.h.

Constructor & Destructor Documentation

BALL::CHPI::CHGroup::CHGroup

(

)

BALL::CHPI::CHGroup::~CHGroup

(

)

BALL::CHPI::CHGroup::CHGroup

(

const CHGroup &

CH_groups

)

BALL::CHPI::CHGroup::CHGroup	(	const Atom *	C_atom,
		const Atom *	H_atom
	)

Member Function Documentation

void BALL::CHPI::CHGroup::dump

(

std::ostream &

s = std::cout

)

const

const Atom* BALL::CHPI::CHGroup::getCAtom ( ) const

inline

Definition at line 105 of file CHPI.h.

const Atom* BALL::CHPI::CHGroup::getHAtom ( ) const

inline

Definition at line 99 of file CHPI.h.

void BALL::CHPI::CHGroup::setAtoms	(	const Atom *	C_atom,
		const Atom *	H_atom
	)

void BALL::CHPI::CHGroup::setCAtom

(

const Atom *

C_atom

)

void BALL::CHPI::CHGroup::setHAtom

(

const Atom *

H_atom

)