#include <BALL/MOLMEC/AMBER/GAFFCESParser.h>

Classes
class	APSTerm

Public Types
enum	APSType { IS_RING_ATOM , IS_NON_RING_ATOM , IS_PLANAR , IS_PLANAR_WITH_DB_TO_NR , IS_PURELY_AROMATIC , IS_PURELY_ALIPHATIC , IS_OTHER_RING , IS_3_RING_ATOM , IS_4_RING_ATOM , IS_5_RING_ATOM , IS_6_RING_ATOM , IS_7_RING_ATOM , IS_8_RING_ATOM , IS_9_RING_ATOM , PURE_SINGLE_BOND , PURE_SINGLE_BOND_TO_PARENT , NO_PURE_SINGLE_BOND_TO_PARENT , SINGLE_BOND , SINGLE_BOND_TO_PARENT , NO_SINGLE_BOND_TO_PARENT , PURE_DOUBLE_BOND , PURE_DOUBLE_BOND_TO_PARENT , NO_PURE_DOUBLE_BOND_TO_PARENT , DOUBLE_BOND , DOUBLE_BOND_TO_PARENT , NO_DOUBLE_BOND_TO_PARENT , TRIPLE_BOND , TRIPLE_BOND_TO_PARENT , NO_TRIPLE_BOND_TO_PARENT , DELOCALIZED_BOND , DELOCALIZED_BOND_TO_PARENT , NO_DELOCALIZED_BOND_TO_PARENT , AROMATIC_BOND , AROMATIC_BOND_TO_PARENT , NO_AROMATIC_BOND_TO_PARENT , APS_TRUE }

Public Member Functions
bool	isRingAtom (Atom &atom)

int	isNRingAtom (Size size, Atom &atom)

bool	isNonRingAtom (Atom &atom)

bool	checkGAFFProperties (Atom &atom, Atom &predecessor, APSTerm aps)

	APSMatcher ()

	~APSMatcher ()

String	printAPS ()

bool	operator() (Atom &atom, Atom &predecessor)

Public Attributes
std::vector< std::vector< APSTerm > >	aps_terms

Protected Member Functions
bool	hasBond_ (Atom atom, Atom predecessor, int bond_type, int feature_number)

Detailed Description

Definition at line 27 of file GAFFCESParser.h.

Member Enumeration Documentation

◆ APSType

enum BALL::GAFFCESParser::APSMatcher::APSType

Enumerator
IS_RING_ATOM
IS_NON_RING_ATOM
IS_PLANAR
IS_PLANAR_WITH_DB_TO_NR
IS_PURELY_AROMATIC
IS_PURELY_ALIPHATIC
IS_OTHER_RING
IS_3_RING_ATOM
IS_4_RING_ATOM
IS_5_RING_ATOM
IS_6_RING_ATOM
IS_7_RING_ATOM
IS_8_RING_ATOM
IS_9_RING_ATOM
PURE_SINGLE_BOND
PURE_SINGLE_BOND_TO_PARENT
NO_PURE_SINGLE_BOND_TO_PARENT
SINGLE_BOND
SINGLE_BOND_TO_PARENT
NO_SINGLE_BOND_TO_PARENT
PURE_DOUBLE_BOND
PURE_DOUBLE_BOND_TO_PARENT
NO_PURE_DOUBLE_BOND_TO_PARENT
DOUBLE_BOND
DOUBLE_BOND_TO_PARENT
NO_DOUBLE_BOND_TO_PARENT
TRIPLE_BOND
TRIPLE_BOND_TO_PARENT
NO_TRIPLE_BOND_TO_PARENT
DELOCALIZED_BOND
DELOCALIZED_BOND_TO_PARENT
NO_DELOCALIZED_BOND_TO_PARENT
AROMATIC_BOND
AROMATIC_BOND_TO_PARENT
NO_AROMATIC_BOND_TO_PARENT
APS_TRUE

Definition at line 31 of file GAFFCESParser.h.

Constructor & Destructor Documentation

◆ APSMatcher()

BALL::GAFFCESParser::APSMatcher::APSMatcher ( )

◆ ~APSMatcher()

BALL::GAFFCESParser::APSMatcher::~APSMatcher ( )

Member Function Documentation

◆ checkGAFFProperties()

bool BALL::GAFFCESParser::APSMatcher::checkGAFFProperties	(	Atom &	atom,
		Atom &	predecessor,
		APSTerm	aps
	)

◆ hasBond_()

bool BALL::GAFFCESParser::APSMatcher::hasBond_	(	Atom *	atom,
		Atom *	predecessor,
		int	bond_type,
		int	feature_number
	)

protected

◆ isNonRingAtom()

bool BALL::GAFFCESParser::APSMatcher::isNonRingAtom ( Atom & atom )

◆ isNRingAtom()

int BALL::GAFFCESParser::APSMatcher::isNRingAtom	(	Size	size,
		Atom &	atom
	)

◆ isRingAtom()

bool BALL::GAFFCESParser::APSMatcher::isRingAtom ( Atom & atom )

◆ operator()()

bool BALL::GAFFCESParser::APSMatcher::operator()	(	Atom &	atom,
		Atom &	predecessor
	)

◆ printAPS()

String BALL::GAFFCESParser::APSMatcher::printAPS ( )

Member Data Documentation

◆ aps_terms

std::vector< std::vector< APSTerm> > BALL::GAFFCESParser::APSMatcher::aps_terms

Definition at line 107 of file GAFFCESParser.h.

Classes

Public Types

Public Member Functions

Public Attributes

Protected Member Functions