#include <BALL/MOLMEC/AMBER/GAFFCESParser.h>
|
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
} |
|
Definition at line 27 of file GAFFCESParser.h.
◆ 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.
◆ APSMatcher()
BALL::GAFFCESParser::APSMatcher::APSMatcher |
( |
| ) |
|
◆ ~APSMatcher()
BALL::GAFFCESParser::APSMatcher::~APSMatcher |
( |
| ) |
|
◆ 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 |
( |
| ) |
|
◆ aps_terms
std::vector< std::vector< APSTerm> > BALL::GAFFCESParser::APSMatcher::aps_terms |