CDPL.Chem.Bond Class Reference

Bond. More...

Inheritance diagram for CDPL.Chem.Bond:

Classes
class	AtomSequence

Public Member Functions
None	__init__ ()
	Initializes the Bond instance.
Atom	getNeighbor (Bond self, Atom atom)
Atom	getBegin ()
	Returns a reference to the start atom of the bond. More...
Atom	getEnd ()
	Returns a reference to the end atom of the bond. More...
Molecule	getMolecule ()
	Returns a reference to the parent molecule. More...
int	getIndex ()
	Returns the index of the bond in its parent molecule. More...
Bond	assign (Bond bond)
	Assignment operator that replaces the current set of properties with the properties of bond;. More...
object	getAtoms ()
Atom	getAtom (int idx)
	Returns a reference to the atom at index idx. More...
bool	containsAtom (Atom atom)
	Tells whether the bond is incident to the specified atom. More...
int	getAtomIndex (Atom atom)
	Returns the index of the specified atom. More...
int	getNumAtoms ()
	Returns the number of atoms connected by the bond. More...
None	orderAtoms (ForceField.InteractionFilterFunction2 func)
Entity3D	getEntity (int idx)
int	getNumEntities ()
bool	__contains__ (Atom atom)
	Returns the result of the membership test operation atom in self. More...
bool	__contains__ (Base.LookupKey key)
	Returns the result of the membership test operation key in self. More...
Base.Any	__getitem__ (Base.LookupKey key)
None	__setitem__ (Base.LookupKey key, Base.Any value)
bool	__delitem__ (Base.LookupKey key)
int	__len__ ()
Public Member Functions inherited from CDPL.Chem.AtomContainer
Atom	__getitem__ (int idx)
Public Member Functions inherited from CDPL.Chem.Entity3DContainer
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
Public Member Functions inherited from CDPL.Base.PropertyContainer
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
int	getNumProperties ()
	Returns the number of property entries. More...
Any	getPropertyOrDefault (LookupKey key, Any def_value)
list	getPropertyKeys ()
list	getPropertyValues ()
list	getProperties ()
	Returns a reference to itself. More...
None	setProperty (LookupKey key, Any value)
bool	removeProperty (LookupKey key)
	Clears the value of the property specified by key. More...
Any	getProperty (LookupKey key, bool throw_=False)
	Returns the value of the property specified by key. More...
bool	isPropertySet (LookupKey key)
	Tells whether or not a value has been assigned to the property specified by key. More...
None	clearProperties ()
	Clears all property values.
None	addProperties (PropertyContainer cntnr)
	Adds the property value entries in the PropertyContainer instance cntnr. More...
None	copyProperties (PropertyContainer cntnr)
	Replaces the current set of properties by a copy of the entries in cntnr. More...
None	swap (PropertyContainer cntnr)
	Exchanges the properties of this container with the properties of the container cntnr. More...
Any	__getitem__ (LookupKey key)
bool	__contains__ (LookupKey key)
	Returns the result of the membership test operation key in self. More...
None	__setitem__ (LookupKey key, Any value)
bool	__delitem__ (LookupKey key)

Properties
	begin = property(getBegin)
	end = property(getEnd)
	molecule = property(getMolecule)
	index = property(getIndex)
	atoms = property(getAtoms)
Properties inherited from CDPL.Chem.AtomContainer
	numAtoms = property(getNumAtoms)
Properties inherited from CDPL.Chem.Entity3DContainer
	objectID = property(getObjectID)
	numEntities = property(getNumEntities)
Properties inherited from CDPL.Base.PropertyContainer
	objectID = property(getObjectID)
	propertyKeys = property(getPropertyKeys)
	propertyValues = property(getPropertyValues)
	properties = property(getProperties)
	numProperties = property(getNumProperties)

Detailed Description

Bond.

Member Function Documentation

getNeighbor()

Atom CDPL.Chem.Bond.getNeighbor	(	Bond	self,
		Atom	atom
	)

Parameters

arg1
atom

Returns

getBegin()

Atom CDPL.Chem.Bond.getBegin

(

)

Returns a reference to the start atom of the bond.

Returns

A reference to the start atom of the bond.

getEnd()

Atom CDPL.Chem.Bond.getEnd

(

)

Returns a reference to the end atom of the bond.

Returns

A reference to the end atom of the bond.

getMolecule()

Molecule CDPL.Chem.Bond.getMolecule

(

)

Returns a reference to the parent molecule.

Returns

A reference to the parent molecule.

getIndex()

int CDPL.Chem.Bond.getIndex

(

)

Returns the index of the bond in its parent molecule.

Returns

The zero-based index of the bond.

assign()

Bond CDPL.Chem.Bond.assign

(

Bond

bond

)

Assignment operator that replaces the current set of properties with the properties of bond;.

Parameters

bond	The bond whose properties get copied.

Returns

self

Reimplemented in CDPL.Chem.BasicBond.

getAtoms()

object CDPL.Chem.Bond.getAtoms

(

)

Returns

getAtom()

Atom CDPL.Chem.Bond.getAtom

(

int

idx

)

Returns a reference to the atom at index idx.

The index 0 specifies the start atom (see getBegin() const) and 1 the end atom of the bond (see getEnd() const).

Parameters

idx	The index of the atom to return.

Returns

A reference to the atom at index idx.

Exceptions

Base.IndexError

if idx is not in the range [0, 1].

Reimplemented from CDPL.Chem.AtomContainer.

containsAtom()

bool CDPL.Chem.Bond.containsAtom

(

Atom

atom

)

Tells whether the bond is incident to the specified atom.

Parameters

atom	The atom to check.

Returns

True if the bond is incident to the specified atom, and False otherwise.

Reimplemented from CDPL.Chem.AtomContainer.

getAtomIndex()

int CDPL.Chem.Bond.getAtomIndex

(

Atom

atom

)

Returns the index of the specified atom.

If the specified atom is the start atom of the bond, the index 0 is returned. For the end atom of the bond, the value 1 will be returned.

Parameters

atom	The atom for which to return the index.

Returns

The zero-based index of the specified atom.

Exceptions

Base.ItemNotFound

if the bond is not incident to the specified atom.

Reimplemented from CDPL.Chem.AtomContainer.

getNumAtoms()

int CDPL.Chem.Bond.getNumAtoms

(

)

Returns the number of atoms connected by the bond.

Since a bond connects exactly two atoms, the return value is always 2.

Returns

The number of atoms connected by the bond (always 2).

Reimplemented from CDPL.Chem.AtomContainer.

orderAtoms()

None CDPL.Chem.Bond.orderAtoms

(

ForceField.InteractionFilterFunction2

func

)

Parameters

func

Reimplemented from CDPL.Chem.AtomContainer.

getEntity()

Entity3D CDPL.Chem.Bond.getEntity

(

int

idx

)

Parameters

idx

Returns

Reimplemented from CDPL.Chem.AtomContainer.

getNumEntities()

int CDPL.Chem.Bond.getNumEntities

(

)

Returns

Reimplemented from CDPL.Chem.AtomContainer.

__contains__() [1/2]

bool CDPL.Chem.Bond.__contains__

(

Atom

atom

)

Returns the result of the membership test operation atom in self.

Parameters

atom	The value to test for membership.

Returns

The result of the membership test operation.

Reimplemented from CDPL.Chem.AtomContainer.

__contains__() [2/2]

bool CDPL.Chem.Bond.__contains__

(

Base.LookupKey

key

)

Returns the result of the membership test operation key in self.

Parameters

key	The value to test for membership.

Returns

The result of the membership test operation.

__getitem__()

Base.Any CDPL.Chem.Bond.__getitem__

(

Base.LookupKey

key

)

Parameters

key

Returns

__setitem__()

None CDPL.Chem.Bond.__setitem__	(	Base.LookupKey	key,
		Base.Any	value
	)

Parameters

key
value

__delitem__()

bool CDPL.Chem.Bond.__delitem__

(

Base.LookupKey

key

)

Parameters

key

Returns

__len__()

int CDPL.Chem.Bond.__len__

(

)

Returns

Reimplemented from CDPL.Base.PropertyContainer.