ConnResEntry Class Reference

#include <heuristic_builder.hh>

Data Structures
struct	TorsionEntry
Public Types
typedef std::pair< String, String >	NamePair
typedef std::multiset< NamePair >	PairSet
typedef std::vector< TorsionEntry >	TorsionEntryList
Public Member Functions
	ConnResEntry (const String &rname="", char single='\0', const mol::ChemClass &chem_class=mol::ChemClass(mol::ChemClass::Unknown))
int	Check (const String &name1, const String &name2) const
bool	HasAtom (const String &name)
void	AddAtom (const String &atom)
void	AddConn (const String &n1, const String &n2)
void	AddTors (const String &a1, const String &a2, const String &a3, const String &a4, const String &name)
void	SetPrev (const String &n)
const String &	GetPrev () const
void	SetNext (const String &n)
const String &	GetNext () const
TorsionEntryList	GetTorsionList () const
char	GetOneLetterCode () const
mol::ChemClass	GetChemClass () const
std::vector< String >	GetReqAtoms () const

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Detailed Description

Definition at line 34 of file heuristic_builder.hh.

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Member Typedef Documentation

typedef std::pair<String,String> NamePair

Definition at line 36 of file heuristic_builder.hh.

typedef std::multiset<NamePair> PairSet

Definition at line 37 of file heuristic_builder.hh.

typedef std::vector<TorsionEntry> TorsionEntryList

Definition at line 42 of file heuristic_builder.hh.

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Constructor & Destructor Documentation

ConnResEntry	(	const String &	rname = "",
		char	single = '\0',
		const mol::ChemClass &	chem_class = mol::ChemClass(mol::ChemClass::Unknown)
	)

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Member Function Documentation

void AddAtom

(

const String &

atom

)

[inline]

Definition at line 49 of file heuristic_builder.hh.

void AddConn	(	const String &	n1,
		const String &	n2
	)

void AddTors	(	const String &	a1,
		const String &	a2,
		const String &	a3,
		const String &	a4,
		const String &	name
	)

int Check	(	const String &	name1,
		const String &	name2
	)			const

mol::ChemClass GetChemClass

(

)

const [inline]

Definition at line 59 of file heuristic_builder.hh.

const String& GetNext

(

)

const

char GetOneLetterCode

(

)

const [inline]

Definition at line 58 of file heuristic_builder.hh.

const String& GetPrev

(

)

const

std::vector<String> GetReqAtoms

(

)

const [inline]

Definition at line 61 of file heuristic_builder.hh.

TorsionEntryList GetTorsionList

(

)

const

bool HasAtom

(

const String &

name

)

void SetNext

(

const String &

n

)

void SetPrev

(

const String &

n

)

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The documentation for this class was generated from the following file:

• stage/include/ost/conop/heuristic_builder.hh