BALL::GAFFCESParser::APSMatcher Class Reference
#include <BALL/MOLMEC/AMBER/GAFFCESParser.h>
List of all members.
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
- 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 |
( |
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) |
|
Member Data Documentation
1.6.3
