#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

Public Member Functions inherited from GenericPropContainer< BondHandle >
void	ClearProps ()

void	SetStringProp (const String &key, const String &value)

void	SetFloatProp (const String &key, Real value)

void	SetIntProp (const String &key, int value)

void	SetBoolProp (const String &key, bool value)

void	SetVec3Prop (const String &key, geom::Vec3 value)

void	RemoveProp (const String &key)

Public Member Functions inherited from ConstGenericPropContainer< BondHandle >
bool	HasProp (const String &key) const

String	GetPropAsString (const String &key) const

String	GetStringProp (const String &key) const

String	GetStringProp (const String &key, const String &def) const

Real	GetFloatProp (const String &key) const

Real	GetFloatProp (const String &key, Real def) const

int	GetIntProp (const String &key) const

int	GetIntProp (const String &key, int def) const

bool	GetBoolProp (const String &key) const

bool	GetBoolProp (const String &key, bool def) const

geom::Vec3	GetVec3Prop (const String &key) const

std::map< String, GenericPropValue >	GetPropMap () const

std::vector< String >	GetPropList () const

Protected Member Functions
GenericPropContainerImpl *	GpImpl ()

const GenericPropContainerImpl *	GpImpl () const

void	CheckValidity () const

Protected Member Functions inherited from ConstGenericPropContainer< BondHandle >
T	gp_get (const String &key) const

T	gp_get (const String &key, const T &def) const

GenericPropContainerImpl *	GetImpl ()

const GenericPropContainerImpl *	GetImpl () 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.

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

Member Function Documentation

void Apply ( EntityVisitor & v )

entry point for entity visitor

void Apply ( EntityViewVisitor & v )

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.

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

GenericPropContainerImpl* GpImpl ( )

protected

const GenericPropContainerImpl* GpImpl ( ) const

protected

const impl::ConnectorImplP& Impl ( ) const

inline

Definition at line 105 of file bond_handle.hh.

impl::ConnectorImplP& Impl ( )

inline

Definition at line 109 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)

Friends And Related Function Documentation

bool DLLEXPORT_OST_MOL BondExists	(	const AtomHandle &	a,
		const AtomHandle &	b
	)

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.

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

build-2.7-doc/stage/include/ost/mol/bond_handle.hh

Public Member Functions

Protected Member Functions

Friends

Related Functions

Detailed Description

Constructor & Destructor Documentation

Member Function Documentation

Friends And Related Function Documentation