Bond

Quick Index

KEYWORD

AUTHORS

CHANGES LOG

GOALS

USAGE

Class Summary

class Bond
{

public:
enum	BondType ;
	Bond() ;
	Bond(BondType t, unsigned int atomID1, unsigned int atomID2) ;
	Bond(const char* const mol2rec);
unsigned int	getFirstAtomID() const ;
unsigned int	getSecondAtomID() const ;
BondType	getType() const ;
bool	isHinge() const ;
void	setHinge(bool hinge_) ;
static string	getMol2BondType(BondType bondType);
friend istream&	operator>>(istream& s, Bond& bond) ;
friend ostream&	operator<<(ostream& s, const Bond& bond) ;
protected:
BondType	type;
bool	hinge;
unsigned int firstAtomID,	secondAtomID;

}; // Bond

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KEYWORD

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AUTHORS

Dina, Oranit, Yuval

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CHANGES LOG

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GOALS

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USAGE

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enum BondType ;

SYBYL Bond Types

  enum BondType {SINGLE, DOUBLE, TRIPLE, AMIDE, AROMATIC, DUMMY, NOT_CONNECTED, UNKNOWN};

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Bond() ;

  Bond()   
;

Function is currently defined inline.

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Bond(BondType t, unsigned int atomID1, unsigned int atomID2) ;

  Bond(BondType t, unsigned int atomID1, unsigned int atomID2) ;

Function is currently defined inline.

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Bond(const char* const mol2rec);

  Bond(const char* const mol2rec);

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unsigned int getFirstAtomID() const ;

  unsigned int getFirstAtomID() const                        
;

Function is currently defined inline.

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unsigned int getSecondAtomID() const ;

  unsigned int getSecondAtomID() const                         
;

Function is currently defined inline.

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BondType getType() const ;

  BondType getType() const                 
;

Function is currently defined inline.

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bool isHinge() const ;

Return true if the bond is rotatable

  bool isHinge() const                 
;

Function is currently defined inline.

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void setHinge(bool hinge_) ;

  void setHinge(bool hinge_)                   
;

Function is currently defined inline.

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string getMol2BondType(BondType bondType);

Return SYBYL bond type

  static string getMol2BondType(BondType bondType);

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friend istream& operator>>(istream& s, Bond& bond) ;

operators needed for leda graph

  friend istream& operator>>(istream& s, Bond& bond)              
;

Function is currently defined inline.

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friend ostream& operator<<(ostream& s, const Bond& bond) ;

  friend ostream& operator<<(ostream& s, const Bond& bond)                        ;

Function is currently defined inline.

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BondType type;

  BondType type;

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bool hinge;

  bool hinge;

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unsigned int firstAtomID, secondAtomID;

  unsigned int firstAtomID, secondAtomID;

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All Members

public:
enum	BondType ;
unsigned int	getFirstAtomID() const ;
unsigned int	getSecondAtomID() const ;
BondType	getType() const ;
bool	isHinge() const ;
void	setHinge(bool hinge_) ;
static string	getMol2BondType(BondType bondType);
friend istream&	operator>>(istream& s, Bond& bond) ;
friend ostream&	operator<<(ostream& s, const Bond& bond) ;
protected:
BondType	type;
bool	hinge;
unsigned int firstAtomID,	secondAtomID;

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Ancestors

Class does not inherit from any other class.

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Descendants

Class is not inherited by any others.

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