CDPL.ConfGen.TorsionDriverSettings Class Reference

Inheritance diagram for CDPL.ConfGen.TorsionDriverSettings:

Public Member Functions
None	__init__ ()
	Initializes the TorsionDriverSettings instance.
None	__init__ (TorsionDriverSettings settings)
	Initializes a copy of the TorsionDriverSettings instance settings. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
TorsionDriverSettings	assign (TorsionDriverSettings settings)
	Replaces the current state of self with a copy of the state of the TorsionDriverSettings instance settings. More...
None	sampleHeteroAtomHydrogens (bool sample)
bool	sampleHeteroAtomHydrogens ()
None	sampleAngleToleranceRanges (bool sample)
bool	sampleAngleToleranceRanges ()
None	orderByEnergy (bool order)
bool	orderByEnergy ()
None	setEnergyWindow (float win_size)
float	getEnergyWindow ()
None	setMaxPoolSize (int max_size)
int	getMaxPoolSize ()
None	setForceFieldType (int type)
int	getForceFieldType ()
None	strictForceFieldParameterization (bool strict)
bool	strictForceFieldParameterization ()
None	setDielectricConstant (float de_const)
float	getDielectricConstant ()
None	setDistanceExponent (float dist_expo)
float	getDistanceExponent ()

Static Public Attributes
	DEFAULT = _HIDDEN_VALUE_

Properties
	objectID = property(getObjectID)
	sampleHetAtomHydrogens = property(sampleHeteroAtomHydrogens, sampleHeteroAtomHydrogens)
	sampleAngleTolRanges = property(sampleAngleToleranceRanges, sampleAngleToleranceRanges)
	forceFieldType = property(getForceFieldType, setForceFieldType)
	strictForceFieldParam = property(strictForceFieldParameterization, strictForceFieldParameterization)
	dielectricConstant = property(getDielectricConstant, setDielectricConstant)
	distanceExponent = property(getDistanceExponent, setDistanceExponent)
	energyOrdered = property(orderByEnergy, orderByEnergy)
	energyWindow = property(getEnergyWindow, setEnergyWindow)
	maxPoolSize = property(getMaxPoolSize, setMaxPoolSize)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.TorsionDriverSettings.__init__

(

TorsionDriverSettings

settings

)

Initializes a copy of the TorsionDriverSettings instance settings.

Parameters

settings

The TorsionDriverSettings instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.TorsionDriverSettings.getObjectID

(

)

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

Different Python TorsionDriverSettings 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 TorsionDriverSettings 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()

TorsionDriverSettings CDPL.ConfGen.TorsionDriverSettings.assign

(

TorsionDriverSettings

settings

)

Replaces the current state of self with a copy of the state of the TorsionDriverSettings instance settings.

Parameters

settings

The TorsionDriverSettings instance to copy.

Returns

self

sampleHeteroAtomHydrogens() [1/2]

None CDPL.ConfGen.TorsionDriverSettings.sampleHeteroAtomHydrogens

(

bool

sample

)

Parameters

sample

sampleHeteroAtomHydrogens() [2/2]

bool CDPL.ConfGen.TorsionDriverSettings.sampleHeteroAtomHydrogens

(

)

Returns

sampleAngleToleranceRanges() [1/2]

None CDPL.ConfGen.TorsionDriverSettings.sampleAngleToleranceRanges

(

bool

sample

)

Parameters

sample

sampleAngleToleranceRanges() [2/2]

bool CDPL.ConfGen.TorsionDriverSettings.sampleAngleToleranceRanges

(

)

Returns

orderByEnergy() [1/2]

None CDPL.ConfGen.TorsionDriverSettings.orderByEnergy

(

bool

order

)

Parameters

order

orderByEnergy() [2/2]

bool CDPL.ConfGen.TorsionDriverSettings.orderByEnergy

(

)

Returns

setEnergyWindow()

None CDPL.ConfGen.TorsionDriverSettings.setEnergyWindow

(

float

win_size

)

Parameters

win_size

getEnergyWindow()

float CDPL.ConfGen.TorsionDriverSettings.getEnergyWindow

(

)

Returns

setMaxPoolSize()

None CDPL.ConfGen.TorsionDriverSettings.setMaxPoolSize

(

int

max_size

)

Parameters

max_size

getMaxPoolSize()

int CDPL.ConfGen.TorsionDriverSettings.getMaxPoolSize

(

)

Returns

setForceFieldType()

None CDPL.ConfGen.TorsionDriverSettings.setForceFieldType

(

int

type

)

Parameters

type

getForceFieldType()

int CDPL.ConfGen.TorsionDriverSettings.getForceFieldType

(

)

Returns

strictForceFieldParameterization() [1/2]

None CDPL.ConfGen.TorsionDriverSettings.strictForceFieldParameterization

(

bool

strict

)

Parameters

strict

strictForceFieldParameterization() [2/2]

bool CDPL.ConfGen.TorsionDriverSettings.strictForceFieldParameterization

(

)

Returns

setDielectricConstant()

None CDPL.ConfGen.TorsionDriverSettings.setDielectricConstant

(

float

de_const

)

Parameters

de_const

getDielectricConstant()

float CDPL.ConfGen.TorsionDriverSettings.getDielectricConstant

(

)

Returns

setDistanceExponent()

None CDPL.ConfGen.TorsionDriverSettings.setDistanceExponent

(

float

dist_expo

)

Parameters

dist_expo

getDistanceExponent()

float CDPL.ConfGen.TorsionDriverSettings.getDistanceExponent

(

)

Returns