AtomSpec Struct Reference

#include <compound.hh>

Public Member Functions
	AtomSpec ()
	AtomSpec (int o, const String &n, const String &a, const String &e, bool l, bool r, int c=0)
bool	operator== (const AtomSpec &rhs) const
bool	operator!= (const AtomSpec &rhs) const

Data Fields
int	ordinal
String	name
String	alt_name
String	element
bool	is_leaving
bool	is_aromatic
int	charge

Detailed Description

Definition at line 72 of file compound.hh.

Constructor & Destructor Documentation

AtomSpec() [1/2]

AtomSpec ( )

inline

Definition at line 73 of file compound.hh.

AtomSpec() [2/2]

AtomSpec ( int  o, const String &  n, const String &  a, const String &  e, bool  l, bool  r, int  c = 0  )

inline

Definition at line 83 of file compound.hh.

Member Function Documentation

operator!=()

bool operator!= ( const AtomSpec &  rhs ) const

inline

Definition at line 106 of file compound.hh.

operator==()

bool operator== ( const AtomSpec &  rhs ) const

inline

Definition at line 100 of file compound.hh.

Field Documentation

alt_name

String alt_name

Definition at line 95 of file compound.hh.

charge

int charge

Definition at line 99 of file compound.hh.

element

String element

Definition at line 96 of file compound.hh.

is_aromatic

bool is_aromatic

Definition at line 98 of file compound.hh.

is_leaving

bool is_leaving

Definition at line 97 of file compound.hh.

name

String name

Definition at line 94 of file compound.hh.

ordinal

int ordinal

Definition at line 93 of file compound.hh.

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

• build-dev-doc/stage/include/ost/conop/compound.hh