BALL::GAFFCESParser::APSMatcher Class Reference

#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

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

BALL::GAFFCESParser::APSMatcher::APSMatcher

(

)

BALL::GAFFCESParser::APSMatcher::~APSMatcher

(

)

Member Function Documentation

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

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

protected

bool BALL::GAFFCESParser::APSMatcher::isNonRingAtom

(

Atom &

atom

)

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

bool BALL::GAFFCESParser::APSMatcher::isRingAtom

(

Atom &

atom

)

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

String BALL::GAFFCESParser::APSMatcher::printAPS

(

)

Member Data Documentation

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

Definition at line 107 of file GAFFCESParser.h.