CDPL.ForceField.MMFF94StretchBendInteraction Class Reference

Stores paramters for a single MMFF94 stretch-bend coupling interaction. More...

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)
	Constructs the stretch-bend interaction parameter set. More...
int	getTerminalAtom1Index ()
	Returns the zero-based index of the first terminal atom i. More...
int	getTerminalAtom2Index ()
	Returns the zero-based index of the second terminal atom k. More...
int	getCenterAtomIndex ()
	Returns the zero-based index of the central atom j. More...
int	getAtom1Index ()
	Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()). More...
int	getAtom2Index ()
	Returns the zero-based index of the central atom (alias for getCenterAtomIndex()). More...
int	getAtom3Index ()
	Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()). More...
int	getStretchBendTypeIndex ()
	Returns the MMFF94 stretch-bend type index. More...
float	getIJKForceConstant ()
	Returns the force constant coupling i-j bond stretching with the central angle. More...
float	getKJIForceConstant ()
	Returns the force constant coupling j-k bond stretching with the central angle. More...
float	getReferenceAngle ()
	Returns the reference angle. More...
None	setReferenceAngle (float angle)
	Sets the reference angle. More...
float	getReferenceLength1 ()
	Returns the reference length of bond i-j. More...
None	setReferenceLength1 (float length)
	Sets the reference length of bond i-j. More...
float	getReferenceLength2 ()
	Returns the reference length of bond j-k. More...
None	setReferenceLength2 (float length)
	Sets the reference length of bond j-k. More...
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)

Detailed Description

Stores paramters for a single MMFF94 stretch-bend coupling interaction.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94StretchBendInteraction.__init__

(

MMFF94StretchBendInteraction

iactn

)

Initializes a copy of the MMFF94StretchBendInteraction instance iactn.

Parameters

iactn

The 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
	)

Constructs the stretch-bend interaction parameter set.

Parameters

term_atom1_idx	The zero-based index of the first terminal atom i.
ctr_atom_idx	The zero-based index of the central atom j.
term_atom2_idx	The zero-based index of the second terminal atom k.
sb_type_idx	The MMFF94 stretch-bend type index (0-11).
ref_angle	The reference angle \( \Theta_0 \) (in degrees).
ref_length1	The reference length \( r_{ij,0} \) of bond i-j.
ref_length2	The reference length \( r_{jk,0} \) of bond j-k.
ijk_force_const	The force constant \( k_{ijk} \) coupling i-j stretching to the angle.
kji_force_const	The force constant \( k_{kji} \) coupling j-k stretching to the angle.

Member Function Documentation

getTerminalAtom1Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getTerminalAtom1Index

(

)

Returns the zero-based index of the first terminal atom i.

Returns

The first terminal-atom index.

getTerminalAtom2Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getTerminalAtom2Index

(

)

Returns the zero-based index of the second terminal atom k.

Returns

The second terminal-atom index.

getCenterAtomIndex()

int CDPL.ForceField.MMFF94StretchBendInteraction.getCenterAtomIndex

(

)

Returns the zero-based index of the central atom j.

Returns

The center-atom index.

getAtom1Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom1Index

(

)

Returns the zero-based index of the first terminal atom (alias for getTerminalAtom1Index()).

Returns

The first terminal-atom index.

getAtom2Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom2Index

(

)

Returns the zero-based index of the central atom (alias for getCenterAtomIndex()).

Returns

The center-atom index.

getAtom3Index()

int CDPL.ForceField.MMFF94StretchBendInteraction.getAtom3Index

(

)

Returns the zero-based index of the second terminal atom (alias for getTerminalAtom2Index()).

Returns

The second terminal-atom index.

getStretchBendTypeIndex()

int CDPL.ForceField.MMFF94StretchBendInteraction.getStretchBendTypeIndex

(

)

Returns the MMFF94 stretch-bend type index.

Returns

The stretch-bend type index (0-11).

getIJKForceConstant()

float CDPL.ForceField.MMFF94StretchBendInteraction.getIJKForceConstant

(

)

Returns the force constant coupling i-j bond stretching with the central angle.

Returns

The force constant \( k_{ijk} \).

getKJIForceConstant()

float CDPL.ForceField.MMFF94StretchBendInteraction.getKJIForceConstant

(

)

Returns the force constant coupling j-k bond stretching with the central angle.

Returns

The force constant \( k_{kji} \).

getReferenceAngle()

float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceAngle

(

)

Returns the reference angle.

Returns

The reference angle \( \Theta_0 \) (in degrees).

setReferenceAngle()

None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceAngle

(

float

angle

)

Sets the reference angle.

Parameters

angle

The new reference angle \( \Theta_0 \) (in degrees).

getReferenceLength1()

float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceLength1

(

)

Returns the reference length of bond i-j.

Returns

The reference length \( r_{ij,0} \).

setReferenceLength1()

None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceLength1

(

float

length

)

Sets the reference length of bond i-j.

Parameters

length

The new reference length \( r_{ij,0} \).

getReferenceLength2()

float CDPL.ForceField.MMFF94StretchBendInteraction.getReferenceLength2

(

)

Returns the reference length of bond j-k.

Returns

The reference length \( r_{jk,0} \).

setReferenceLength2()

None CDPL.ForceField.MMFF94StretchBendInteraction.setReferenceLength2

(

float

length

)

Sets the reference length of bond j-k.

Parameters

length

The new reference length \( r_{jk,0} \).

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

iactn

The 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.