CDPL.ConfGen.StructureGeneratorSettings Class Reference

Inheritance diagram for CDPL.ConfGen.StructureGeneratorSettings:

Public Member Functions
None	__init__ ()
	Initializes the StructureGeneratorSettings instance.
None	__init__ (StructureGeneratorSettings settings)
	Initializes a copy of the StructureGeneratorSettings instance settings. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
StructureGeneratorSettings	assign (StructureGeneratorSettings settings)
	Replaces the current state of self with a copy of the state of the StructureGeneratorSettings instance settings. More...
None	setGenerationMode (int mode)
int	getGenerationMode ()
None	generateCoordinatesFromScratch (bool generate)
bool	generateCoordinatesFromScratch ()
None	sampleAngleToleranceRanges (bool sample)
bool	sampleAngleToleranceRanges ()
None	setTimeout (int mil_secs)
int	getTimeout ()
None	setFragmentModeForceFieldType (int type)
int	getFragmentModeForceFieldType ()
None	setDGModeForceFieldType (int type)
int	getDGModeForceFieldType ()
None	strictForceFieldParameterization (bool strict)
bool	strictForceFieldParameterization ()
None	setDielectricConstant (float de_const)
float	getDielectricConstant ()
None	setDistanceExponent (float dist_expo)
float	getDistanceExponent ()
None	setMaxNumRefinementIterations (int max_num)
int	getMaxNumRefinementIterations ()
None	setRefinementTolerance (float tol)
float	getRefinementTolerance ()
None	setMacrocycleRotorBondCountThreshold (int max_size)
int	getMacrocycleRotorBondCountThreshold ()
None	setMaxNumSampledConformers (int max_num)
int	getMaxNumSampledConformers ()
None	setConvergenceCheckCycleSize (int size)
int	getConvergenceCheckCycleSize ()
FragmentConformerGeneratorSettings	getFragmentBuildSettings ()

Static Public Attributes
	DEFAULT = _HIDDEN_VALUE_

Properties
	objectID = property(getObjectID)
	generationMode = property(getGenerationMode, setGenerationMode)
	genCoordsFromScratch = property(generateCoordinatesFromScratch, generateCoordinatesFromScratch)
	sampleAngleTolRanges = property(sampleAngleToleranceRanges, sampleAngleToleranceRanges)
	timeout = property(getTimeout, setTimeout)
	fragModeForceFieldType = property(getFragmentModeForceFieldType, setFragmentModeForceFieldType)
	dgModeForceFieldType = property(getDGModeForceFieldType, setDGModeForceFieldType)
	strictForceFieldParam = property(strictForceFieldParameterization, strictForceFieldParameterization)
	dielectricConstant = property(getDielectricConstant, setDielectricConstant)
	distanceExponent = property(getDistanceExponent, setDistanceExponent)
	maxNumRefinementIterations = property(getMaxNumRefinementIterations, setMaxNumRefinementIterations)
	refinementTolerance = property(getRefinementTolerance, setRefinementTolerance)
	macrocycleRotorBondCountThresh = property(getMacrocycleRotorBondCountThreshold, setMacrocycleRotorBondCountThreshold)
	maxNumSampledConformers = property(getMaxNumSampledConformers, setMaxNumSampledConformers)
	convCheckCycleSize = property(getConvergenceCheckCycleSize, setConvergenceCheckCycleSize)
	fragmentBuildSettings = property(getFragmentBuildSettings)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.StructureGeneratorSettings.__init__

(

StructureGeneratorSettings

settings

)

Initializes a copy of the StructureGeneratorSettings instance settings.

Parameters

settings

The StructureGeneratorSettings instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.StructureGeneratorSettings.getObjectID

(

)

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

Different Python StructureGeneratorSettings 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 StructureGeneratorSettings 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()

StructureGeneratorSettings CDPL.ConfGen.StructureGeneratorSettings.assign

(

StructureGeneratorSettings

settings

)

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

Parameters

settings

The StructureGeneratorSettings instance to copy.

Returns

self

setGenerationMode()

None CDPL.ConfGen.StructureGeneratorSettings.setGenerationMode

(

int

mode

)

Parameters

mode

getGenerationMode()

int CDPL.ConfGen.StructureGeneratorSettings.getGenerationMode

(

)

Returns

generateCoordinatesFromScratch() [1/2]

None CDPL.ConfGen.StructureGeneratorSettings.generateCoordinatesFromScratch

(

bool

generate

)

Parameters

generate

generateCoordinatesFromScratch() [2/2]

bool CDPL.ConfGen.StructureGeneratorSettings.generateCoordinatesFromScratch

(

)

Returns

sampleAngleToleranceRanges() [1/2]

None CDPL.ConfGen.StructureGeneratorSettings.sampleAngleToleranceRanges

(

bool

sample

)

Parameters

sample

sampleAngleToleranceRanges() [2/2]

bool CDPL.ConfGen.StructureGeneratorSettings.sampleAngleToleranceRanges

(

)

Returns

setTimeout()

None CDPL.ConfGen.StructureGeneratorSettings.setTimeout

(

int

mil_secs

)

Parameters

mil_secs

getTimeout()

int CDPL.ConfGen.StructureGeneratorSettings.getTimeout

(

)

Returns

setFragmentModeForceFieldType()

None CDPL.ConfGen.StructureGeneratorSettings.setFragmentModeForceFieldType

(

int

type

)

Parameters

type

getFragmentModeForceFieldType()

int CDPL.ConfGen.StructureGeneratorSettings.getFragmentModeForceFieldType

(

)

Returns

setDGModeForceFieldType()

None CDPL.ConfGen.StructureGeneratorSettings.setDGModeForceFieldType

(

int

type

)

Parameters

type

getDGModeForceFieldType()

int CDPL.ConfGen.StructureGeneratorSettings.getDGModeForceFieldType

(

)

Returns

strictForceFieldParameterization() [1/2]

None CDPL.ConfGen.StructureGeneratorSettings.strictForceFieldParameterization

(

bool

strict

)

Parameters

strict

strictForceFieldParameterization() [2/2]

bool CDPL.ConfGen.StructureGeneratorSettings.strictForceFieldParameterization

(

)

Returns

setDielectricConstant()

None CDPL.ConfGen.StructureGeneratorSettings.setDielectricConstant

(

float

de_const

)

Parameters

de_const

getDielectricConstant()

float CDPL.ConfGen.StructureGeneratorSettings.getDielectricConstant

(

)

Returns

setDistanceExponent()

None CDPL.ConfGen.StructureGeneratorSettings.setDistanceExponent

(

float

dist_expo

)

Parameters

dist_expo

getDistanceExponent()

float CDPL.ConfGen.StructureGeneratorSettings.getDistanceExponent

(

)

Returns

setMaxNumRefinementIterations()

None CDPL.ConfGen.StructureGeneratorSettings.setMaxNumRefinementIterations

(

int

max_num

)

Parameters

max_num

getMaxNumRefinementIterations()

int CDPL.ConfGen.StructureGeneratorSettings.getMaxNumRefinementIterations

(

)

Returns

setRefinementTolerance()

None CDPL.ConfGen.StructureGeneratorSettings.setRefinementTolerance

(

float

tol

)

Parameters

tol

getRefinementTolerance()

float CDPL.ConfGen.StructureGeneratorSettings.getRefinementTolerance

(

)

Returns

setMacrocycleRotorBondCountThreshold()

None CDPL.ConfGen.StructureGeneratorSettings.setMacrocycleRotorBondCountThreshold

(

int

max_size

)

Parameters

max_size

getMacrocycleRotorBondCountThreshold()

int CDPL.ConfGen.StructureGeneratorSettings.getMacrocycleRotorBondCountThreshold

(

)

Returns

setMaxNumSampledConformers()

None CDPL.ConfGen.StructureGeneratorSettings.setMaxNumSampledConformers

(

int

max_num

)

Parameters

max_num

getMaxNumSampledConformers()

int CDPL.ConfGen.StructureGeneratorSettings.getMaxNumSampledConformers

(

)

Returns

setConvergenceCheckCycleSize()

None CDPL.ConfGen.StructureGeneratorSettings.setConvergenceCheckCycleSize

(

int

size

)

Parameters

size

getConvergenceCheckCycleSize()

int CDPL.ConfGen.StructureGeneratorSettings.getConvergenceCheckCycleSize

(

)

Returns

getFragmentBuildSettings()

FragmentConformerGeneratorSettings CDPL.ConfGen.StructureGeneratorSettings.getFragmentBuildSettings

(

)

Returns