Data Structures | Public Types | Public Member Functions
ConnResEntry Class Reference

#include <heuristic_builder.hh>

Data Structures

struct  TorsionEntry

Public Types

typedef std::pair< String, StringNamePair
typedef std::multiset< NamePairPairSet
typedef std::vector< TorsionEntryTorsionEntryList

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 StringGetPrev () const
void SetNext (const String &n)
const StringGetNext () const
TorsionEntryList GetTorsionList () const
char GetOneLetterCode () const
mol::ChemClass GetChemClass () const
std::vector< StringGetReqAtoms () 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.

typedef std::vector<TorsionEntry> TorsionEntryList

Definition at line 42 of file heuristic_builder.hh.

Constructor & Destructor Documentation

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

Member Function Documentation

void AddAtom ( const String atom)

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

Definition at line 59 of file heuristic_builder.hh.

const String& GetNext ( ) const
char GetOneLetterCode ( ) const

Definition at line 58 of file heuristic_builder.hh.

const String& GetPrev ( ) const
std::vector<String> GetReqAtoms ( ) const

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: