BALL 1.5.0
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Public Member Functions | List of all members
BALL::CHPISlick::CHGroup Class Reference

#include <BALL/SCORING/COMPONENTS/CHPISlick.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 AtomgetHAtom () const
 
const AtomgetCAtom () const
 
void dump (std::ostream &s=std::cout) const
 

Detailed Description

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

Definition at line 81 of file CHPISlick.h.

Constructor & Destructor Documentation

◆ CHGroup() [1/3]

BALL::CHPISlick::CHGroup::CHGroup ( )

◆ ~CHGroup()

BALL::CHPISlick::CHGroup::~CHGroup ( )

◆ CHGroup() [2/3]

BALL::CHPISlick::CHGroup::CHGroup ( const CHGroup CH_groups)

◆ CHGroup() [3/3]

BALL::CHPISlick::CHGroup::CHGroup ( const Atom C_atom,
const Atom H_atom 
)

Member Function Documentation

◆ dump()

void BALL::CHPISlick::CHGroup::dump ( std::ostream &  s = std::cout) const

◆ getCAtom()

const Atom * BALL::CHPISlick::CHGroup::getCAtom ( ) const
inline

Definition at line 121 of file CHPISlick.h.

◆ getHAtom()

const Atom * BALL::CHPISlick::CHGroup::getHAtom ( ) const
inline

Definition at line 114 of file CHPISlick.h.

◆ setAtoms()

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

◆ setCAtom()

void BALL::CHPISlick::CHGroup::setCAtom ( const Atom C_atom)

◆ setHAtom()

void BALL::CHPISlick::CHGroup::setHAtom ( const Atom H_atom)