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

Detailed Description

Definition at line 34 of file heuristic_builder.hh.

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.

Definition at line 42 of file heuristic_builder.hh.

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

void AddAtom ( const String & atom )

inline

Definition at line 49 of file heuristic_builder.hh.

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 )

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