BALL 1.5.0
Classes | Public Types | Public Member Functions | Public Attributes | Protected Member Functions | List of all members
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

◆ 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.