CDPL.ForceField.MMFF94VanDerWaalsInteraction Class Reference

Stores parameters for a single MMFF94 Van der Waals interaction between two non-bonded atoms. More...

Inheritance diagram for CDPL.ForceField.MMFF94VanDerWaalsInteraction:

Classes
class	HDonorAcceptorType
	MMFF94 hydrogen-bond donor/acceptor classification of an atom. More...

Public Member Functions
None	__init__ (MMFF94VanDerWaalsInteraction iactn)
	Initializes a copy of the MMFF94VanDerWaalsInteraction instance iactn. More...
None	__init__ (int atom1_idx, int atom2_idx, MMFF94VanDerWaalsAtomParameters atom_params1, MMFF94VanDerWaalsAtomParameters atom_params2, float expo, float fact_b, float beta, float fact_darad, float fact_daeps)
	Initializes the MMFF94VanDerWaalsInteraction instance. More...
int	getAtom1Index ()
	Returns the zero-based index of the first atom. More...
int	getAtom2Index ()
	Returns the zero-based index of the second atom. More...
float	getEIJ ()
	Returns the combined well-depth parameter \( \varepsilon_{IJ} \). More...
float	getRIJ ()
	Returns the combined minimum-energy distance \( R_{IJ} \). More...
float	getRIJPow7 ()
	Returns the pre-computed seventh power of \( R_{IJ} \). More...
MMFF94VanDerWaalsInteraction	assign (MMFF94VanDerWaalsInteraction iactn)
	Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteraction instance iactn. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...

Properties
	objectID = property(getObjectID)
	atom1Index = property(getAtom1Index)
	atom2Index = property(getAtom2Index)
	eIJ = property(getEIJ)
	rIJ = property(getRIJ)
	rIJPow7 = property(getRIJPow7)

Detailed Description

Stores parameters for a single MMFF94 Van der Waals interaction between two non-bonded atoms.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94VanDerWaalsInteraction.__init__

(

MMFF94VanDerWaalsInteraction

iactn

)

Initializes a copy of the MMFF94VanDerWaalsInteraction instance iactn.

Parameters

iactn

The MMFF94VanDerWaalsInteraction instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94VanDerWaalsInteraction.__init__	(	int	atom1_idx,
		int	atom2_idx,
		MMFF94VanDerWaalsAtomParameters	atom_params1,
		MMFF94VanDerWaalsAtomParameters	atom_params2,
		float	expo,
		float	fact_b,
		float	beta,
		float	fact_darad,
		float	fact_daeps
	)

Initializes the MMFF94VanDerWaalsInteraction instance.

Parameters

atom1_idx
atom2_idx
atom_params1
atom_params2
expo
fact_b
beta
fact_darad
fact_daeps

Member Function Documentation

getAtom1Index()

int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getAtom1Index

(

)

Returns the zero-based index of the first atom.

Returns

The first atom index.

getAtom2Index()

int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getAtom2Index

(

)

Returns the zero-based index of the second atom.

Returns

The second atom index.

getEIJ()

float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getEIJ

(

)

Returns the combined well-depth parameter \( \varepsilon_{IJ} \).

Returns

The well-depth \( \varepsilon_{IJ} \) (in kcal/mol).

getRIJ()

float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getRIJ

(

)

Returns the combined minimum-energy distance \( R_{IJ} \).

Returns

The minimum-energy distance \( R_{IJ} \) (in Å).

getRIJPow7()

float CDPL.ForceField.MMFF94VanDerWaalsInteraction.getRIJPow7

(

)

Returns the pre-computed seventh power of \( R_{IJ} \).

Returns

The value \( R_{IJ}^7 \).

assign()

MMFF94VanDerWaalsInteraction CDPL.ForceField.MMFF94VanDerWaalsInteraction.assign

(

MMFF94VanDerWaalsInteraction

iactn

)

Replaces the current state of self with a copy of the state of the MMFF94VanDerWaalsInteraction instance iactn.

Parameters

iactn

The MMFF94VanDerWaalsInteraction instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.MMFF94VanDerWaalsInteraction.getObjectID

(

)

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

Different Python MMFF94VanDerWaalsInteraction 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 MMFF94VanDerWaalsInteraction 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.