CDPL.ForceField.MMFF94ElectrostaticInteraction Class Reference

Stores parameters for a single MMFF94 electrostatic interaction between two non-bonded atoms. More...

Inheritance diagram for CDPL.ForceField.MMFF94ElectrostaticInteraction:

Public Member Functions
None	__init__ (MMFF94ElectrostaticInteraction iactn)
	Initializes a copy of the MMFF94ElectrostaticInteraction instance iactn. More...
None	__init__ (int atom1_idx, int atom2_idx, float atom1_chg, float atom2_chg, float scale_fact, float de_const, float dist_expo)
	Constructs the electrostatic interaction parameter set. 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	getAtom1Charge ()
	Returns the partial charge of the first atom. More...
float	getAtom2Charge ()
	Returns the partial charge of the second atom. More...
float	getScalingFactor ()
	Returns the scaling factor applied to the energy contribution. More...
float	getDielectricConstant ()
	Returns the dielectric constant used by this interaction. More...
float	getDistanceExponent ()
	Returns the distance exponent of the electrostatic potential. More...
MMFF94ElectrostaticInteraction	assign (MMFF94ElectrostaticInteraction iactn)
	Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteraction 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)
	atom1Charge = property(getAtom1Charge)
	atom2Charge = property(getAtom2Charge)
	scalingFactor = property(getScalingFactor)
	dielectricConstant = property(getDielectricConstant)
	distanceExponent = property(getDistanceExponent)

Detailed Description

Stores parameters for a single MMFF94 electrostatic interaction between two non-bonded atoms.

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94ElectrostaticInteraction.__init__

(

MMFF94ElectrostaticInteraction

iactn

)

Initializes a copy of the MMFF94ElectrostaticInteraction instance iactn.

Parameters

iactn

The MMFF94ElectrostaticInteraction instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94ElectrostaticInteraction.__init__	(	int	atom1_idx,
		int	atom2_idx,
		float	atom1_chg,
		float	atom2_chg,
		float	scale_fact,
		float	de_const,
		float	dist_expo
	)

Constructs the electrostatic interaction parameter set.

Parameters

atom1_idx	The zero-based index of the first atom.
atom2_idx	The zero-based index of the second atom.
atom1_chg	The partial charge \( q_i \) of the first atom.
atom2_chg	The partial charge \( q_j \) of the second atom.
scale_fact	The scaling factor f applied to the energy contribution (0.75 for 1-4 pairs).
de_const	The dielectric constant \( \varepsilon \).
dist_expo	The distance exponent n.

Member Function Documentation

getAtom1Index()

int CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom1Index

(

)

Returns the zero-based index of the first atom.

Returns

The first atom index.

getAtom2Index()

int CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom2Index

(

)

Returns the zero-based index of the second atom.

Returns

The second atom index.

getAtom1Charge()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom1Charge

(

)

Returns the partial charge of the first atom.

Returns

The charge \( q_i \).

getAtom2Charge()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getAtom2Charge

(

)

Returns the partial charge of the second atom.

Returns

The charge \( q_j \).

getScalingFactor()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getScalingFactor

(

)

Returns the scaling factor applied to the energy contribution.

Returns

The scaling factor f.

getDielectricConstant()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getDielectricConstant

(

)

Returns the dielectric constant used by this interaction.

Returns

The dielectric constant \( \varepsilon \).

getDistanceExponent()

float CDPL.ForceField.MMFF94ElectrostaticInteraction.getDistanceExponent

(

)

Returns the distance exponent of the electrostatic potential.

Returns

The distance exponent n.

assign()

MMFF94ElectrostaticInteraction CDPL.ForceField.MMFF94ElectrostaticInteraction.assign

(

MMFF94ElectrostaticInteraction

iactn

)

Replaces the current state of self with a copy of the state of the MMFF94ElectrostaticInteraction instance iactn.

Parameters

iactn

The MMFF94ElectrostaticInteraction instance to copy.

Returns

self

getObjectID()

int CDPL.ForceField.MMFF94ElectrostaticInteraction.getObjectID

(

)

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

Different Python MMFF94ElectrostaticInteraction 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 MMFF94ElectrostaticInteraction 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.