CDPL.Shape.ScreeningSettings Class Reference

Inheritance diagram for CDPL.Shape.ScreeningSettings:

Classes
class	AlignmentMode
class	ColorFeatureType
class	ScreeningMode

Public Member Functions
None	__init__ ()
	Initializes the ScreeningSettings instance.
None	__init__ (ScreeningSettings settings)
	Initializes a copy of the ScreeningSettings instance settings. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
ScreeningSettings	assign (ScreeningSettings settings)
	Replaces the current state of self with a copy of the state of the ScreeningSettings instance settings. More...
None	setScoringFunction (DoubleAlignmentResultFunctor func)
DoubleAlignmentResultFunctor	getScoringFunction ()
None	setScoreCutoff (float cutoff)
float	getScoreCutoff ()
None	setColorFeatureType (ColorFeatureType type)
ColorFeatureType	getColorFeatureType ()
None	setScreeningMode (ScreeningMode mode)
ScreeningMode	getScreeningMode ()
None	setAlignmentMode (AlignmentMode mode)
AlignmentMode	getAlignmentMode ()
None	setNumRandomStarts (int num_starts)
int	getNumRandomStarts ()
None	allCarbonMode (bool all_c)
bool	allCarbonMode ()
None	singleConformerSearch (bool all_c)
bool	singleConformerSearch ()
None	setMaxNumOptimizationIterations (int max_iter)
int	getMaxNumOptimizationIterations ()
None	setOptimizationStopGradient (float grad_norm)
float	getOptimizationStopGradient ()
None	optimizeOverlap (bool optimize)
bool	optimizeOverlap ()
None	greedyOptimization (bool greedy)
bool	greedyOptimization ()

Static Public Attributes
	DEFAULT = _HIDDEN_VALUE_
	NO_CUTOFF = nan

Properties
	objectID = property(getObjectID)
	scoringFunction = property(getScoringFunction, setScoringFunction)
	scoreCutoff = property(getScoreCutoff, setScoreCutoff)
	screeningMode = property(getScreeningMode, setScreeningMode)
	alignmentMode = property(getAlignmentMode, setAlignmentMode)
	numRandomStarts = property(getNumRandomStarts, setNumRandomStarts)
	allCarbon = property(allCarbonMode, allCarbonMode)
	singleConfSearch = property(singleConformerSearch, singleConformerSearch)
	colorFeatureType = property(getColorFeatureType, setColorFeatureType)
	maxNumOptIterations = property(getMaxNumOptimizationIterations, setMaxNumOptimizationIterations)
	optStopGradient = property(getOptimizationStopGradient, setOptimizationStopGradient)
	optOverlap = property(optimizeOverlap, optimizeOverlap)
	greedyOpt = property(greedyOptimization, greedyOptimization)

Constructor & Destructor Documentation

__init__()

None CDPL.Shape.ScreeningSettings.__init__

(

ScreeningSettings

settings

)

Initializes a copy of the ScreeningSettings instance settings.

Parameters

settings

The ScreeningSettings instance to copy.

Member Function Documentation

getObjectID()

int CDPL.Shape.ScreeningSettings.getObjectID

(

)

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

Different Python ScreeningSettings 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 ScreeningSettings 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()

ScreeningSettings CDPL.Shape.ScreeningSettings.assign

(

ScreeningSettings

settings

)

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

Parameters

settings

The ScreeningSettings instance to copy.

Returns

self

setScoringFunction()

None CDPL.Shape.ScreeningSettings.setScoringFunction

(

DoubleAlignmentResultFunctor

func

)

Parameters

func

getScoringFunction()

DoubleAlignmentResultFunctor CDPL.Shape.ScreeningSettings.getScoringFunction

(

)

Returns

setScoreCutoff()

None CDPL.Shape.ScreeningSettings.setScoreCutoff

(

float

cutoff

)

Parameters

cutoff

getScoreCutoff()

float CDPL.Shape.ScreeningSettings.getScoreCutoff

(

)

Returns

setColorFeatureType()

None CDPL.Shape.ScreeningSettings.setColorFeatureType

(

ColorFeatureType

type

)

Parameters

type

getColorFeatureType()

ColorFeatureType CDPL.Shape.ScreeningSettings.getColorFeatureType

(

)

Returns

setScreeningMode()

None CDPL.Shape.ScreeningSettings.setScreeningMode

(

ScreeningMode

mode

)

Parameters

mode

getScreeningMode()

ScreeningMode CDPL.Shape.ScreeningSettings.getScreeningMode

(

)

Returns

setAlignmentMode()

None CDPL.Shape.ScreeningSettings.setAlignmentMode

(

AlignmentMode

mode

)

Parameters

mode

getAlignmentMode()

AlignmentMode CDPL.Shape.ScreeningSettings.getAlignmentMode

(

)

Returns

setNumRandomStarts()

None CDPL.Shape.ScreeningSettings.setNumRandomStarts

(

int

num_starts

)

Parameters

num_starts

getNumRandomStarts()

int CDPL.Shape.ScreeningSettings.getNumRandomStarts

(

)

Returns

allCarbonMode() [1/2]

None CDPL.Shape.ScreeningSettings.allCarbonMode

(

bool

all_c

)

Parameters

all_c

allCarbonMode() [2/2]

bool CDPL.Shape.ScreeningSettings.allCarbonMode

(

)

Returns

singleConformerSearch() [1/2]

None CDPL.Shape.ScreeningSettings.singleConformerSearch

(

bool

all_c

)

Parameters

all_c

singleConformerSearch() [2/2]

bool CDPL.Shape.ScreeningSettings.singleConformerSearch

(

)

Returns

setMaxNumOptimizationIterations()

None CDPL.Shape.ScreeningSettings.setMaxNumOptimizationIterations

(

int

max_iter

)

Parameters

max_iter

getMaxNumOptimizationIterations()

int CDPL.Shape.ScreeningSettings.getMaxNumOptimizationIterations

(

)

Returns

setOptimizationStopGradient()

None CDPL.Shape.ScreeningSettings.setOptimizationStopGradient

(

float

grad_norm

)

Parameters

grad_norm

getOptimizationStopGradient()

float CDPL.Shape.ScreeningSettings.getOptimizationStopGradient

(

)

Returns

optimizeOverlap() [1/2]

None CDPL.Shape.ScreeningSettings.optimizeOverlap

(

bool

optimize

)

Parameters

optimize

optimizeOverlap() [2/2]

bool CDPL.Shape.ScreeningSettings.optimizeOverlap

(

)

Returns

greedyOptimization() [1/2]

None CDPL.Shape.ScreeningSettings.greedyOptimization

(

bool

greedy

)

Parameters

greedy

greedyOptimization() [2/2]

bool CDPL.Shape.ScreeningSettings.greedyOptimization

(

)

Returns