Chemical Data Processing Library Python API - Version 1.1.1
Public Member Functions | Properties | List of all members
CDPL.ForceField.MMFF94StretchBendInteraction Class Reference
+ Inheritance diagram for CDPL.ForceField.MMFF94StretchBendInteraction:

Public Member Functions

None __init__ (MMFF94StretchBendInteraction iactn)
 Initializes a copy of the MMFF94StretchBendInteraction instance iactn. More...
 
None __init__ (int term_atom1_idx, int ctr_atom_idx, int term_atom2_idx, int sb_type_idx, float ref_angle, float ref_length1, float ref_length2, float ijk_force_const, float kji_force_const)
 Initializes the MMFF94StretchBendInteraction instance. More...
 
int getTerminalAtom1Index ()
 
int getTerminalAtom2Index ()
 
int getCenterAtomIndex ()
 
int getAtom1Index ()
 
int getAtom2Index ()
 
int getAtom3Index ()
 
int getStretchBendTypeIndex ()
 
float getIJKForceConstant ()
 
float getKJIForceConstant ()
 
float getReferenceAngle ()
 
None setReferenceAngle (float angle)
 
float getReferenceLength1 ()
 
None setReferenceLength1 (float length)
 
float getReferenceLength2 ()
 
None setReferenceLength2 (float length)
 
MMFF94StretchBendInteraction assign (MMFF94StretchBendInteraction iactn)
 Replaces the current state of self with a copy of the state of the MMFF94StretchBendInteraction 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)
 
 stretchBendTypeIndex = property(getStretchBendTypeIndex)
 
 referenceAngle = property(getReferenceAngle, setReferenceAngle)
 
 referenceLength1 = property(getReferenceLength1, setReferenceLength1)
 
 referenceLength2 = property(getReferenceLength2, setReferenceLength2)
 
 ijkForceConstant = property(getIJKForceConstant)
 
 kjiForceConstant = property(getKJIForceConstant)
 

Constructor & Destructor Documentation

◆ __init__() [1/2]

None CDPL.ForceField.MMFF94StretchBendInteraction.__init__ ( MMFF94StretchBendInteraction  iactn)

Initializes a copy of the MMFF94StretchBendInteraction instance iactn.

Parameters
iactnThe MMFF94StretchBendInteraction instance to copy.

◆ __init__() [2/2]

None CDPL.ForceField.MMFF94StretchBendInteraction.__init__ ( int  term_atom1_idx,
int  ctr_atom_idx,
int  term_atom2_idx,
int  sb_type_idx,
float  ref_angle,
float  ref_length1,
float  ref_length2,
float  ijk_force_const,
float  kji_force_const 
)

Initializes the MMFF94StretchBendInteraction instance.

Parameters
term_atom1_idx
ctr_atom_idx
term_atom2_idx
sb_type_idx
ref_angle
ref_length1
ref_length2
ijk_force_const
kji_force_const

Member Function Documentation

◆ getTerminalAtom1Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getTerminalAtom1Index ( )
Returns

◆ getTerminalAtom2Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getTerminalAtom2Index ( )
Returns

◆ getCenterAtomIndex()

int CDPL.ForceField.MMFF94StretchBendInteraction.getCenterAtomIndex ( )
Returns

◆ getAtom1Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom1Index ( )
Returns

◆ getAtom2Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom2Index ( )
Returns

◆ getAtom3Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom3Index ( )
Returns

◆ getStretchBendTypeIndex()

int CDPL.ForceField.MMFF94StretchBendInteraction.getStretchBendTypeIndex ( )
Returns

◆ getIJKForceConstant()

float CDPL.ForceField.MMFF94StretchBendInteraction.getIJKForceConstant ( )
Returns

◆ getKJIForceConstant()

float CDPL.ForceField.MMFF94StretchBendInteraction.getKJIForceConstant ( )
Returns

◆ getReferenceAngle()

float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceAngle ( )
Returns

◆ setReferenceAngle()

None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceAngle ( float  angle)
Parameters
angle

◆ getReferenceLength1()

float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceLength1 ( )
Returns

◆ setReferenceLength1()

None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceLength1 ( float  length)
Parameters
length

◆ getReferenceLength2()

float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceLength2 ( )
Returns

◆ setReferenceLength2()

None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceLength2 ( float  length)
Parameters
length

◆ assign()

MMFF94StretchBendInteraction CDPL.ForceField.MMFF94StretchBendInteraction.assign ( MMFF94StretchBendInteraction  iactn)

Replaces the current state of self with a copy of the state of the MMFF94StretchBendInteraction instance iactn.

Parameters
iactnThe MMFF94StretchBendInteraction instance to copy.
Returns
self

◆ getObjectID()

int CDPL.ForceField.MMFF94StretchBendInteraction.getObjectID ( )

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

Different Python MMFF94StretchBendInteraction 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 MMFF94StretchBendInteraction 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.