Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94StretchBendParameterTable.Entry Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94StretchBendParameterTable.Entry:

Public Member Functions

None __init__ ()
 Initializes the Entry instance.
 
None __init__ (Entry entry)
 Initializes a copy of the Entry instance entry. More...
 
None __init__ (int sb_type_idx, int term_atom1_type, int ctr_atom_type, int term_atom2_type, float ijk_force_const, float kji_force_const)
 Initializes the Entry instance. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 
Entry assign (Entry entry)
 Replaces the current state of self with a copy of the state of the Entry instance entry. More...
 
int getStretchBendTypeIndex ()
 
int getTerminalAtom1Type ()
 
int getCenterAtomType ()
 
int getTerminalAtom2Type ()
 
float getIJKForceConstant ()
 
float getKJIForceConstant ()
 
bool __nonzero__ ()
 
bool __bool__ ()
 

Properties

 objectID = property(getObjectID)
 
 stretchBendTypeIndex = property(getStretchBendTypeIndex)
 
 termAtom1Type = property(getTerminalAtom1Type)
 
 ctrAtomType = property(getCenterAtomType)
 
 termAtom2Type = property(getTerminalAtom2Type)
 
 ijkForceConstant = property(getIJKForceConstant)
 
 kjiForceConstant = property(getKJIForceConstant)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.__init__ ( Entry  entry)

Initializes a copy of the Entry instance entry.

Parameters
entryThe Entry instance to copy.

◆ __init__() [2/2]

None CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.__init__ ( int  sb_type_idx,
int  term_atom1_type,
int  ctr_atom_type,
int  term_atom2_type,
float  ijk_force_const,
float  kji_force_const 
)

Initializes the Entry instance.

Parameters
sb_type_idx
term_atom1_type
ctr_atom_type
term_atom2_type
ijk_force_const
kji_force_const

Member Function Documentation

◆ getObjectID()

int CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getObjectID ( )

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

Different Python Entry 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 Entry 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.

◆ assign()

Entry CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.assign ( Entry  entry)

Replaces the current state of self with a copy of the state of the Entry instance entry.

Parameters
entryThe Entry instance to copy.
Returns
self

◆ getStretchBendTypeIndex()

int CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getStretchBendTypeIndex ( )
Returns

◆ getTerminalAtom1Type()

int CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getTerminalAtom1Type ( )
Returns

◆ getCenterAtomType()

int CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getCenterAtomType ( )
Returns

◆ getTerminalAtom2Type()

int CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getTerminalAtom2Type ( )
Returns

◆ getIJKForceConstant()

float CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getIJKForceConstant ( )
Returns

◆ getKJIForceConstant()

float CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.getKJIForceConstant ( )
Returns

◆ __nonzero__()

bool CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.__nonzero__ ( )
Returns

◆ __bool__()

bool CDPL.ForceField.MMFF94StretchBendParameterTable.Entry.__bool__ ( )
Returns