Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94AngleBendingInteraction Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94AngleBendingInteraction:

Public Member Functions

None __init__ (MMFF94AngleBendingInteraction iactn)
 Initializes a copy of the MMFF94AngleBendingInteraction instance iactn. More...
 
None __init__ (int term_atom1_idx, int ctr_atom_idx, int term_atom2_idx, int angle_type_idx, bool linear, float force_const, float ref_angle)
 Initializes the MMFF94AngleBendingInteraction instance. More...
 
int getTerminalAtom1Index ()
 
int getTerminalAtom2Index ()
 
int getCenterAtomIndex ()
 
int getAtom1Index ()
 
int getAtom2Index ()
 
int getAtom3Index ()
 
int getAngleTypeIndex ()
 
bool isLinearAngle ()
 
float getForceConstant ()
 
float getReferenceAngle ()
 
None setReferenceAngle (float angle)
 
MMFF94AngleBendingInteraction assign (MMFF94AngleBendingInteraction iactn)
 Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteraction instance iactn. More...
 
int getObjectID ()
 Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
 

Properties

 objectID = property(getObjectID)
 
 termAtom1Index = property(getTerminalAtom1Index)
 
 termAtom2Index = property(getTerminalAtom2Index)
 
 ctrAtomIndex = property(getCenterAtomIndex)
 
 atom1Index = property(getAtom1Index)
 
 atom2Index = property(getAtom2Index)
 
 atom3Index = property(getAtom3Index)
 
 angleTypeIndex = property(getAngleTypeIndex)
 
 linear = property(isLinearAngle)
 
 forceConstant = property(getForceConstant)
 
 referenceAngle = property(getReferenceAngle, setReferenceAngle)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ForceField.MMFF94AngleBendingInteraction.__init__ ( MMFF94AngleBendingInteraction  iactn)

Initializes a copy of the MMFF94AngleBendingInteraction instance iactn.

Parameters
iactnThe MMFF94AngleBendingInteraction instance to copy.

◆ __init__() [2/2]

None CDPL.ForceField.MMFF94AngleBendingInteraction.__init__ ( int  term_atom1_idx,
int  ctr_atom_idx,
int  term_atom2_idx,
int  angle_type_idx,
bool  linear,
float  force_const,
float  ref_angle 
)

Initializes the MMFF94AngleBendingInteraction instance.

Parameters
term_atom1_idx
ctr_atom_idx
term_atom2_idx
angle_type_idx
linear
force_const
ref_angle

Member Function Documentation

◆ getTerminalAtom1Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom1Index ( )
Returns

◆ getTerminalAtom2Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getTerminalAtom2Index ( )
Returns

◆ getCenterAtomIndex()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getCenterAtomIndex ( )
Returns

◆ getAtom1Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom1Index ( )
Returns

◆ getAtom2Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom2Index ( )
Returns

◆ getAtom3Index()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAtom3Index ( )
Returns

◆ getAngleTypeIndex()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getAngleTypeIndex ( )
Returns

◆ isLinearAngle()

bool CDPL.ForceField.MMFF94AngleBendingInteraction.isLinearAngle ( )
Returns

◆ getForceConstant()

float CDPL.ForceField.MMFF94AngleBendingInteraction.getForceConstant ( )
Returns

◆ getReferenceAngle()

float CDPL.ForceField.MMFF94AngleBendingInteraction.getReferenceAngle ( )
Returns

◆ setReferenceAngle()

None CDPL.ForceField.MMFF94AngleBendingInteraction.setReferenceAngle ( float  angle)
Parameters
angle

◆ assign()

MMFF94AngleBendingInteraction CDPL.ForceField.MMFF94AngleBendingInteraction.assign ( MMFF94AngleBendingInteraction  iactn)

Replaces the current state of self with a copy of the state of the MMFF94AngleBendingInteraction instance iactn.

Parameters
iactnThe MMFF94AngleBendingInteraction instance to copy.
Returns
self

◆ getObjectID()

int CDPL.ForceField.MMFF94AngleBendingInteraction.getObjectID ( )

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

Different Python MMFF94AngleBendingInteraction 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 MMFF94AngleBendingInteraction 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.