Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | Properties | List of all members
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
bondThe 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
idxThe index of the atom to return.
Returns
A reference to the atom at index idx.
Exceptions
Base.IndexErrorif 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
atomThe 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
atomThe atom for which to return the index.
Returns
The zero-based index of the specified atom.
Exceptions
Base.ItemNotFoundif 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
atomThe 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
keyThe 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.