#include <BALL/MOLMEC/AMBER/GAFFCESParser.h>
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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
} |
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Definition at line 27 of file GAFFCESParser.h.
§ APSType
Enumerator |
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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 |
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§ ~APSMatcher()
BALL::GAFFCESParser::APSMatcher::~APSMatcher |
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§ checkGAFFProperties()
bool BALL::GAFFCESParser::APSMatcher::checkGAFFProperties |
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Atom & |
atom, |
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Atom & |
predecessor, |
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APSTerm |
aps |
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) |
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§ hasBond_()
bool BALL::GAFFCESParser::APSMatcher::hasBond_ |
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Atom * |
atom, |
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Atom * |
predecessor, |
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int |
bond_type, |
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int |
feature_number |
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) |
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protected |
§ isNonRingAtom()
bool BALL::GAFFCESParser::APSMatcher::isNonRingAtom |
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Atom & |
atom | ) |
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§ isNRingAtom()
int BALL::GAFFCESParser::APSMatcher::isNRingAtom |
( |
Size |
size, |
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Atom & |
atom |
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) |
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§ isRingAtom()
bool BALL::GAFFCESParser::APSMatcher::isRingAtom |
( |
Atom & |
atom | ) |
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§ operator()()
bool BALL::GAFFCESParser::APSMatcher::operator() |
( |
Atom & |
atom, |
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Atom & |
predecessor |
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) |
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§ printAPS()
String BALL::GAFFCESParser::APSMatcher::printAPS |
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§ aps_terms
std::vector< std::vector< APSTerm> > BALL::GAFFCESParser::APSMatcher::aps_terms |