CDPL.ForceField.MMFF94GradientCalculator Class Reference

Inheritance diagram for CDPL.ForceField.MMFF94GradientCalculator:

Public Member Functions
None	__init__ ()
	Initializes the MMFF94GradientCalculator instance.
None	__init__ (MMFF94GradientCalculator calc)
	Initializes a copy of the MMFF94GradientCalculator instance calc. More...
None	__init__ (MMFF94InteractionData ia_data, int num_atoms)
	Initializes the MMFF94GradientCalculator instance. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
MMFF94GradientCalculator	assign (MMFF94GradientCalculator calc)
	Replaces the current state of self with a copy of the state of the MMFF94GradientCalculator instance calc. More...
None	setEnabledInteractionTypes (int types)
int	getEnabledInteractionTypes ()
None	setup (MMFF94InteractionData ia_data, int num_atoms)
float	getTotalEnergy ()
float	getBondStretchingEnergy ()
float	getAngleBendingEnergy ()
float	getStretchBendEnergy ()
float	getOutOfPlaneBendingEnergy ()
float	getTorsionEnergy ()
float	getElectrostaticEnergy ()
float	getVanDerWaalsEnergy ()
None	setFixedAtomMask (Util.BitSet mask)
None	resetFixedAtomMask ()
Util.BitSet	getFixedAtomMask ()
float	__call__ (Math.Vector3DArray coords)
float	__call__ (Math.Vector3DArray coords, Math.Vector3DArray grad)

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)
	fixedAtomMask = property(getFixedAtomMask)

Constructor & Destructor Documentation

__init__() [1/2]

None CDPL.ForceField.MMFF94GradientCalculator.__init__

(

MMFF94GradientCalculator

calc

)

Initializes a copy of the MMFF94GradientCalculator instance calc.

Parameters

calc	The MMFF94GradientCalculator instance to copy.

__init__() [2/2]

None CDPL.ForceField.MMFF94GradientCalculator.__init__	(	MMFF94InteractionData	ia_data,
		int	num_atoms
	)

Initializes the MMFF94GradientCalculator instance.

Parameters

ia_data
num_atoms

Member Function Documentation

getObjectID()

int CDPL.ForceField.MMFF94GradientCalculator.getObjectID

(

)

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

Different Python MMFF94GradientCalculator 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 MMFF94GradientCalculator 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()

MMFF94GradientCalculator CDPL.ForceField.MMFF94GradientCalculator.assign

(

MMFF94GradientCalculator

calc

)

Replaces the current state of self with a copy of the state of the MMFF94GradientCalculator instance calc.

Parameters

calc	The MMFF94GradientCalculator instance to copy.

Returns

self

setEnabledInteractionTypes()

None CDPL.ForceField.MMFF94GradientCalculator.setEnabledInteractionTypes

(

int

types

)

Parameters

types

getEnabledInteractionTypes()

int CDPL.ForceField.MMFF94GradientCalculator.getEnabledInteractionTypes

(

)

Returns

setup()

None CDPL.ForceField.MMFF94GradientCalculator.setup	(	MMFF94InteractionData	ia_data,
		int	num_atoms
	)

Parameters

ia_data
num_atoms

getTotalEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getTotalEnergy

(

)

Returns

getBondStretchingEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getBondStretchingEnergy

(

)

Returns

getAngleBendingEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getAngleBendingEnergy

(

)

Returns

getStretchBendEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getStretchBendEnergy

(

)

Returns

getOutOfPlaneBendingEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getOutOfPlaneBendingEnergy

(

)

Returns

getTorsionEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getTorsionEnergy

(

)

Returns

getElectrostaticEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getElectrostaticEnergy

(

)

Returns

getVanDerWaalsEnergy()

float CDPL.ForceField.MMFF94GradientCalculator.getVanDerWaalsEnergy

(

)

Returns

setFixedAtomMask()

None CDPL.ForceField.MMFF94GradientCalculator.setFixedAtomMask

(

Util.BitSet

mask

)

Parameters

mask

getFixedAtomMask()

Util.BitSet CDPL.ForceField.MMFF94GradientCalculator.getFixedAtomMask

(

)

Returns

__call__() [1/2]

float CDPL.ForceField.MMFF94GradientCalculator.__call__

(

Math.Vector3DArray

coords

)

Parameters

coords

Returns

__call__() [2/2]

float CDPL.ForceField.MMFF94GradientCalculator.__call__	(	Math.Vector3DArray	coords,
		Math.Vector3DArray	grad
	)

Parameters

coords
grad

Returns