BondHandle Class Reference

chemical bond More...

#include <bond_handle.hh>

Inherits GenericPropContainer< BondHandle >.

Public Member Functions
	BondHandle ()
	BondHandle (const impl::ConnectorImplP &im)
void	Apply (EntityVisitor &v)
void	Apply (EntityViewVisitor &v)
geom::Vec3	GetPos () const
geom::Vec3	GetOriginalPos () const
Real	GetLength () const
unsigned char	GetBondOrder () const
void	SetBondOrder (unsigned char bo)
unsigned long	GetHashCode () const
bool	operator== (const BondHandle &rhs) const
bool	operator!= (const BondHandle &rhs) const
const impl::ConnectorImplP &	Impl () const
impl::ConnectorImplP &	Impl ()
Handle validity
	operator bool () const
bool	IsValid () const
Atoms involved in bond
AtomHandle	GetFirst () const
AtomHandle	GetSecond () const
AtomHandle	GetOther (const AtomHandle &a) const
Protected Member Functions
GenericPropContainerImpl *	GpImpl ()
const GenericPropContainerImpl *	GpImpl () const
void	CheckValidity () const
Friends
class	ConstGenericPropContainer< BondHandle >
Related Functions
(Note that these are not member functions.)
bool DLLEXPORT_OST_MOL	BondExists (const AtomHandle &a, const AtomHandle &b)

---

Detailed Description

chemical bond

Represents a chemical bond between two atoms (GetFirst(), GetSecond()). New bonds are created with EditorBase::Connect().

Definition at line 34 of file bond_handle.hh.

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Constructor & Destructor Documentation

BondHandle

(

)

necessary dummy ctor, creates invalid handle

BondHandle

(

const impl::ConnectorImplP &

im

)

ctor for internal use, in public interface for convenience purposes

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Member Function Documentation

void Apply

(

EntityViewVisitor &

v

)

void Apply

(

EntityVisitor &

v

)

entry point for entity visitor

void CheckValidity

(

)

const [protected]

unsigned char GetBondOrder

(

)

const

get the bond order ((1) single, (2) double, (3) triple, (4) aromatic)

AtomHandle GetFirst

(

)

const

Get first atom In python also available as the property first.

These methods return the atoms involved in the bond. No assumptions about the order should be made. With the internal coordinate system enabled, first and second may even be swapped when rebuilding the internal connectivity tree.

unsigned long GetHashCode

(

)

const

unique bond id

Real GetLength

(

)

const

return the length of the bond

geom::Vec3 GetOriginalPos

(

)

const

return midpoint between the two atoms (original coordinates)

AtomHandle GetOther

(

const AtomHandle &

a

)

const

get other atom Returns one of the two atoms that does not match the given one. In python also available as the property other

geom::Vec3 GetPos

(

)

const

return midpoint between the two atoms (transformed coordinates)

AtomHandle GetSecond

(

)

const

get second atom In python also available as the property second

const GenericPropContainerImpl* GpImpl

(

)

const [protected]

GenericPropContainerImpl* GpImpl

(

)

[protected]

impl::ConnectorImplP& Impl

(

)

[inline]

Definition at line 110 of file bond_handle.hh.

const impl::ConnectorImplP& Impl

(

)

const [inline]

Definition at line 106 of file bond_handle.hh.

bool IsValid

(

)

const

check validity of handle

See also:

operator bool()

operator bool

(

)

const

check validity of handle

check, whether the bond handle points to a valid bond.

Note:

It is an error to use any method other than IsValid, Impl and operator bool() when the handle is invalid. An InvalidHandle exception will be thrown.

bool operator!=

(

const BondHandle &

rhs

)

const

bool operator==

(

const BondHandle &

rhs

)

const

void SetBondOrder

(

unsigned char

bo

)

set the bond order ((1) single, (2) double, (3) triple, (4) aromatic)

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Friends And Related Function Documentation

bool DLLEXPORT_OST_MOL BondExists	(	const AtomHandle &	a,
		const AtomHandle &	b
	)			[related]

check whether a bond exists, that connects the two atom handles.

This function checks, if a bond between a and b exists and returns true if this is the case. In any other case, including when one of a and b is an invalid AtomHandle, the method returns false. The function does not check whether there may be a connection involving more than one bond connecting a and b

friend class ConstGenericPropContainer< BondHandle > [friend]

Definition at line 37 of file bond_handle.hh.

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

• stage/include/ost/mol/bond_handle.hh