Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | List of all members
CDPL.Chem.BasicAtom Class Reference

BasicAtom. More...

+ Inheritance diagram for CDPL.Chem.BasicAtom:

Public Member Functions

Atom assign (Atom atom)
 Assignment operator that replaces the current set of properties with the properties of atom;. More...
 
BasicAtom assign (BasicAtom atom)
 Assignment operator that replaces the current set of properties with the properties of atom;. More...
 
- Public Member Functions inherited from CDPL.Chem.Atom
None __init__ ()
 Initializes the Atom instance.
 
Molecule getMolecule ()
 Returns a reference to the parent molecule. More...
 
Bond getBondToAtom (Atom atom)
 Returns a reference to the Chem.Bond object that connects this atom to the argument atom. More...
 
Bond findBondToAtom (Atom atom)
 Returns a reference to the Chem.Bond object that connects this atom to the argument atom. More...
 
int getIndex ()
 Returns the index of the atom in its parent molecule. More...
 
object getAtoms ()
 
object getBonds ()
 
Atom getAtom (int idx)
 Returns a reference to the connected atom at index idx. More...
 
bool containsAtom (Atom atom)
 Tells whether this atom and the argument atom are connected by a bond. More...
 
int getAtomIndex (Atom atom)
 Returns the index of the specified connected atom. More...
 
int getNumAtoms ()
 Returns the number of connected atoms. More...
 
None orderAtoms (ForceField.InteractionFilterFunction2 func)
 
Entity3D getEntity (int idx)
 
int getNumEntities ()
 
Bond getBond (int idx)
 Returns a reference to the incident bond at index idx. More...
 
bool containsBond (Bond bond)
 Tells whether the specified bond is incident to this atom. More...
 
None orderBonds (BoolBond2Functor func)
 
int getBondIndex (Bond bond)
 Returns the index of the specified incident bond. More...
 
int getNumBonds ()
 Returns the number of incident bonds. More...
 
bool __contains__ (Atom atom)
 Returns the result of the membership test operation atom in self. More...
 
bool __contains__ (Bond bond)
 Returns the result of the membership test operation bond 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.Chem.BondContainer
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
Bond __getitem__ (int idx)
 
- 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)
 

Additional Inherited Members

- Properties inherited from CDPL.Chem.Atom
 molecule = property(getMolecule)
 
 index = property(getIndex)
 
 atoms = property(getAtoms)
 
 bonds = property(getBonds)
 
- 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.Chem.BondContainer
 objectID = property(getObjectID)
 
 numBonds = property(getNumBonds)
 
- Properties inherited from CDPL.Base.PropertyContainer
 objectID = property(getObjectID)
 
 propertyKeys = property(getPropertyKeys)
 
 propertyValues = property(getPropertyValues)
 
 properties = property(getProperties)
 
 numProperties = property(getNumProperties)
 

Detailed Description

BasicAtom.

Member Function Documentation

◆ assign() [1/2]

Atom CDPL.Chem.BasicAtom.assign ( Atom  atom)

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

Parameters
atomThe atom whose properties get copied.
Returns
self

Reimplemented from CDPL.Chem.Atom.

◆ assign() [2/2]

BasicAtom CDPL.Chem.BasicAtom.assign ( BasicAtom  atom)

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

Parameters
atomThe atom whose properties get copied.
Returns
self