CDPL.ForceField.MMFF94EnergyCalculator Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94EnergyCalculator:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94EnergyCalculator instance.
None	__init__ (MMFF94EnergyCalculator calc)
	Initializes a copy of the MMFF94EnergyCalculator instance calc. More...
None	__init__ (MMFF94InteractionData ia_data)
	Initializes the MMFF94EnergyCalculator instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
MMFF94EnergyCalculator	assign (MMFF94EnergyCalculator calc)
	Replaces the current state of self with a copy of the state of the MMFF94EnergyCalculator instance calc. More...
None	setEnabledInteractionTypes (int types)
int	getEnabledInteractionTypes ()
None	setup (MMFF94InteractionData ia_data)
float	getTotalEnergy ()
float	getBondStretchingEnergy ()
float	getAngleBendingEnergy ()
float	getStretchBendEnergy ()
float	getOutOfPlaneBendingEnergy ()
float	getTorsionEnergy ()
float	getElectrostaticEnergy ()
float	getVanDerWaalsEnergy ()
float	__call__ (Math.Vector3DArray coords)

Properties
	objectID = property(getObjectID)
	enabledInteractionTypes = property(getEnabledInteractionTypes, setEnabledInteractionTypes)
	totalEnergy = property(getTotalEnergy)
	bondStretchingEnergy = property(getBondStretchingEnergy)
	angleBendingEnergy = property(getAngleBendingEnergy)
	stretchBendEnergy = property(getStretchBendEnergy)
	outOfPlaneBendingEnergy = property(getOutOfPlaneBendingEnergy)
	torsionEnergy = property(getTorsionEnergy)
	electrostaticEnergy = property(getElectrostaticEnergy)
	vanDerWaalsEnergy = property(getVanDerWaalsEnergy)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94EnergyCalculator.__init__

(

MMFF94EnergyCalculator

calc

)

Initializes a copy of the MMFF94EnergyCalculator instance calc.

Parameters

calc	The MMFF94EnergyCalculator instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94EnergyCalculator.__init__

(

MMFF94InteractionData

ia_data

)

Initializes the MMFF94EnergyCalculator instance.

Parameters

ia_data

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94EnergyCalculator.getObjectID

(

)

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

Different Python MMFF94EnergyCalculator 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 MMFF94EnergyCalculator 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.

assign()

MMFF94EnergyCalculator CDPL.ForceField.MMFF94EnergyCalculator.assign

(

MMFF94EnergyCalculator

calc

)

Replaces the current state of self with a copy of the state of the MMFF94EnergyCalculator instance calc.

Parameters

calc	The MMFF94EnergyCalculator instance to copy.

Returns

self

setEnabledInteractionTypes()

None CDPL.ForceField.MMFF94EnergyCalculator.setEnabledInteractionTypes

(

int

types

)

Parameters

types

getEnabledInteractionTypes()

int CDPL.ForceField.MMFF94EnergyCalculator.getEnabledInteractionTypes

(

)

Returns

setup()

None CDPL.ForceField.MMFF94EnergyCalculator.setup

(

MMFF94InteractionData

ia_data

)

Parameters

ia_data

getTotalEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getTotalEnergy

(

)

Returns

getBondStretchingEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getBondStretchingEnergy

(

)

Returns

getAngleBendingEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getAngleBendingEnergy

(

)

Returns

getStretchBendEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getStretchBendEnergy

(

)

Returns

getOutOfPlaneBendingEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getOutOfPlaneBendingEnergy

(

)

Returns

getTorsionEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getTorsionEnergy

(

)

Returns

getElectrostaticEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getElectrostaticEnergy

(

)

Returns

getVanDerWaalsEnergy()

float CDPL.ForceField.MMFF94EnergyCalculator.getVanDerWaalsEnergy

(

)

Returns

__call__()

float CDPL.ForceField.MMFF94EnergyCalculator.__call__

(

Math.Vector3DArray

coords

)

Parameters

coords

Returns