Chemical Data Processing Library Python API - Version 1.1.1
Classes | Public Member Functions | Static Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable:

Classes

class  Entry
 

Public Member Functions

None __init__ ()
 Initializes the MMFF94FormalAtomChargeDefinitionTable instance.
 
None __init__ (MMFF94FormalAtomChargeDefinitionTable table)
 Initializes a copy of the MMFF94FormalAtomChargeDefinitionTable instance table. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
None addEntry (str atom_type, int ass_mode, float charge, str type_list)
 
bool removeEntry (str atom_type)
 
Entry getEntry (str atom_type)
 
None clear ()
 
int getNumEntries ()
 
list getEntries ()
 
None load (Base.IStream is)
 
None loadDefaults ()
 
MMFF94FormalAtomChargeDefinitionTable assign (MMFF94FormalAtomChargeDefinitionTable table)
 Replaces the current state of self with a copy of the state of the MMFF94FormalAtomChargeDefinitionTable instance table. More...
 

Static Public Member Functions

None set (MMFF94FormalAtomChargeDefinitionTable table)
 
MMFF94FormalAtomChargeDefinitionTable get ()
 

Properties

 objectID = property(getObjectID)
 
 numEntries = property(getNumEntries)
 
 entries = property(getEntries)
 

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.__init__ ( MMFF94FormalAtomChargeDefinitionTable  table)

Initializes a copy of the MMFF94FormalAtomChargeDefinitionTable instance table.

Parameters
tableThe MMFF94FormalAtomChargeDefinitionTable instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getObjectID ( )

Returns the numeric identifier (ID) of the wrapped C++ class instance.

Different Python MMFF94FormalAtomChargeDefinitionTable instances may reference the same underlying C++ class instance. The commonly used Python expression a is not b thus cannot tell reliably whether the two MMFF94FormalAtomChargeDefinitionTable instances a and b reference different C++ objects. The numeric identifier returned by this method allows to correctly implement such an identity test via the simple expression a.getObjectID() != b.getObjectID().

Returns
The numeric ID of the internally referenced C++ class instance.

◆ addEntry()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.addEntry ( str  atom_type,
int  ass_mode,
float  charge,
str  type_list 
)
Parameters
atom_type
ass_mode
charge
type_list

◆ removeEntry()

bool CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.removeEntry ( str  atom_type)
Parameters
atom_type
Returns

◆ getEntry()

Entry CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getEntry ( str  atom_type)
Parameters
atom_type
Returns

◆ getNumEntries()

int CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getNumEntries ( )
Returns

◆ getEntries()

list CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.getEntries ( )
Returns

◆ load()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.load ( Base.IStream  is)
Parameters
is

◆ assign()

MMFF94FormalAtomChargeDefinitionTable CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.assign ( MMFF94FormalAtomChargeDefinitionTable  table)

Replaces the current state of self with a copy of the state of the MMFF94FormalAtomChargeDefinitionTable instance table.

Parameters
tableThe MMFF94FormalAtomChargeDefinitionTable instance to copy.
Returns
self

◆ set()

None CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.set ( MMFF94FormalAtomChargeDefinitionTable  table)
static
Parameters
table

◆ get()

MMFF94FormalAtomChargeDefinitionTable CDPL.ForceField.MMFF94FormalAtomChargeDefinitionTable.get ( )
static
Parameters
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Returns