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.MMFF94TorsionParameterTable Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94TorsionParameterTable:

Classes

class  Entry
 

Public Member Functions

None __init__ ()
 Initializes the MMFF94TorsionParameterTable instance.
 
None __init__ (MMFF94TorsionParameterTable table)
 Initializes a copy of the MMFF94TorsionParameterTable instance table. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
None addEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type, float tor_param1, float tor_param2, float tor_param3)
 
bool removeEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type)
 
Entry getEntry (int tor_type_idx, int term_atom1_type, int ctr_atom1_type, int ctr_atom2_type, int term_atom2_type)
 
None clear ()
 
int getNumEntries ()
 
list getEntries ()
 
None load (Base.IStream is)
 
None loadDefaults (int param_set)
 
MMFF94TorsionParameterTable assign (MMFF94TorsionParameterTable table)
 Replaces the current state of self with a copy of the state of the MMFF94TorsionParameterTable instance table. More...
 

Static Public Member Functions

None set (MMFF94TorsionParameterTable table, int param_set)
 
MMFF94TorsionParameterTable get (int param_set)
 

Properties

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

Constructor & Destructor Documentation

◆ __init__()

None CDPL.ForceField.MMFF94TorsionParameterTable.__init__ ( MMFF94TorsionParameterTable  table)

Initializes a copy of the MMFF94TorsionParameterTable instance table.

Parameters
tableThe MMFF94TorsionParameterTable instance to copy.

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94TorsionParameterTable.getObjectID ( )

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

Different Python MMFF94TorsionParameterTable 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 MMFF94TorsionParameterTable 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.MMFF94TorsionParameterTable.addEntry ( int  tor_type_idx,
int  term_atom1_type,
int  ctr_atom1_type,
int  ctr_atom2_type,
int  term_atom2_type,
float  tor_param1,
float  tor_param2,
float  tor_param3 
)
Parameters
tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type
tor_param1
tor_param2
tor_param3

◆ removeEntry()

bool CDPL.ForceField.MMFF94TorsionParameterTable.removeEntry ( int  tor_type_idx,
int  term_atom1_type,
int  ctr_atom1_type,
int  ctr_atom2_type,
int  term_atom2_type 
)
Parameters
tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type
Returns

◆ getEntry()

Entry CDPL.ForceField.MMFF94TorsionParameterTable.getEntry ( int  tor_type_idx,
int  term_atom1_type,
int  ctr_atom1_type,
int  ctr_atom2_type,
int  term_atom2_type 
)
Parameters
tor_type_idx
term_atom1_type
ctr_atom1_type
ctr_atom2_type
term_atom2_type
Returns

◆ getNumEntries()

int CDPL.ForceField.MMFF94TorsionParameterTable.getNumEntries ( )
Returns

◆ getEntries()

list CDPL.ForceField.MMFF94TorsionParameterTable.getEntries ( )
Returns

◆ load()

None CDPL.ForceField.MMFF94TorsionParameterTable.load ( Base.IStream  is)
Parameters
is

◆ loadDefaults()

None CDPL.ForceField.MMFF94TorsionParameterTable.loadDefaults ( int  param_set)
Parameters
param_set

◆ assign()

MMFF94TorsionParameterTable CDPL.ForceField.MMFF94TorsionParameterTable.assign ( MMFF94TorsionParameterTable  table)

Replaces the current state of self with a copy of the state of the MMFF94TorsionParameterTable instance table.

Parameters
tableThe MMFF94TorsionParameterTable instance to copy.
Returns
self

◆ set()

None CDPL.ForceField.MMFF94TorsionParameterTable.set ( MMFF94TorsionParameterTable  table,
int  param_set 
)
static
Parameters
table
param_set

◆ get()

MMFF94TorsionParameterTable CDPL.ForceField.MMFF94TorsionParameterTable.get ( int  param_set)
static
Parameters
param_set
Returns