CDPL.ConfGen.FragmentConformerGeneratorSettings Class Reference

Inheritance diagram for CDPL.ConfGen.FragmentConformerGeneratorSettings:

Classes
class	FragmentSettings

Public Member Functions
None	__init__ ()
	Initializes the FragmentConformerGeneratorSettings instance.
None	__init__ (FragmentConformerGeneratorSettings settings)
	Initializes a copy of the FragmentConformerGeneratorSettings instance settings. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
FragmentConformerGeneratorSettings	assign (FragmentConformerGeneratorSettings settings)
	Replaces the current state of self with a copy of the state of the FragmentConformerGeneratorSettings instance settings. More...
None	preserveInputBondingGeometries (bool preserve)
bool	preserveInputBondingGeometries ()
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 ()
None	setMaxNumRefinementIterations (int max_num)
int	getMaxNumRefinementIterations ()
None	setRefinementStopGradient (float grad_norm)
float	getRefinementStopGradient ()
None	setMacrocycleRotorBondCountThreshold (int max_size)
int	getMacrocycleRotorBondCountThreshold ()
FragmentSettings	getChainSettings ()
FragmentSettings	getMacrocycleSettings ()
FragmentSettings	getSmallRingSystemSettings ()
None	setSmallRingSystemSamplingFactor (int min_rmsd)
int	getSmallRingSystemSamplingFactor ()

Static Public Attributes
	DEFAULT = _HIDDEN_VALUE_
	FAST = _HIDDEN_VALUE_
	THOROUGH = _HIDDEN_VALUE_

Properties
	objectID = property(getObjectID)
	preserveInputBondingGeom = property(preserveInputBondingGeometries, preserveInputBondingGeometries)
	forceFieldType = property(getForceFieldType, setForceFieldType)
	strictForceFieldParam = property(strictForceFieldParameterization, strictForceFieldParameterization)
	dielectricConstant = property(getDielectricConstant, setDielectricConstant)
	distanceExponent = property(getDistanceExponent, setDistanceExponent)
	maxNumRefinementIterations = property(getMaxNumRefinementIterations, setMaxNumRefinementIterations)
	refinementStopGradient = property(getRefinementStopGradient, setRefinementStopGradient)
	macrocycleRotorBondCountThresh = property(getMacrocycleRotorBondCountThreshold, setMacrocycleRotorBondCountThreshold)
	chainSettings = property(getChainSettings)
	macrocycleSettings = property(getMacrocycleSettings)
	smallRingSysSettings = property(getSmallRingSystemSettings)
	smallRingSysSamplingFactor = property(getSmallRingSystemSamplingFactor, setSmallRingSystemSamplingFactor)

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.__init__

(

FragmentConformerGeneratorSettings

settings

)

Initializes a copy of the FragmentConformerGeneratorSettings instance settings.

Parameters

settings

The FragmentConformerGeneratorSettings instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getObjectID

(

)

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

Different Python FragmentConformerGeneratorSettings 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 FragmentConformerGeneratorSettings 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()

FragmentConformerGeneratorSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.assign

(

FragmentConformerGeneratorSettings

settings

)

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

Parameters

settings

The FragmentConformerGeneratorSettings instance to copy.

Returns

self

preserveInputBondingGeometries() [1/2]

None CDPL.ConfGen.FragmentConformerGeneratorSettings.preserveInputBondingGeometries

(

bool

preserve

)

Parameters

preserve

preserveInputBondingGeometries() [2/2]

bool CDPL.ConfGen.FragmentConformerGeneratorSettings.preserveInputBondingGeometries

(

)

Returns

setForceFieldType()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setForceFieldType

(

int

type

)

Parameters

type

getForceFieldType()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getForceFieldType

(

)

Returns

strictForceFieldParameterization() [1/2]

None CDPL.ConfGen.FragmentConformerGeneratorSettings.strictForceFieldParameterization

(

bool

strict

)

Parameters

strict

strictForceFieldParameterization() [2/2]

bool CDPL.ConfGen.FragmentConformerGeneratorSettings.strictForceFieldParameterization

(

)

Returns

setDielectricConstant()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setDielectricConstant

(

float

de_const

)

Parameters

de_const

getDielectricConstant()

float CDPL.ConfGen.FragmentConformerGeneratorSettings.getDielectricConstant

(

)

Returns

setDistanceExponent()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setDistanceExponent

(

float

dist_expo

)

Parameters

dist_expo

getDistanceExponent()

float CDPL.ConfGen.FragmentConformerGeneratorSettings.getDistanceExponent

(

)

Returns

setMaxNumRefinementIterations()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setMaxNumRefinementIterations

(

int

max_num

)

Parameters

max_num

getMaxNumRefinementIterations()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getMaxNumRefinementIterations

(

)

Returns

setRefinementStopGradient()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setRefinementStopGradient

(

float

grad_norm

)

Parameters

grad_norm

getRefinementStopGradient()

float CDPL.ConfGen.FragmentConformerGeneratorSettings.getRefinementStopGradient

(

)

Returns

setMacrocycleRotorBondCountThreshold()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setMacrocycleRotorBondCountThreshold

(

int

max_size

)

Parameters

max_size

getMacrocycleRotorBondCountThreshold()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getMacrocycleRotorBondCountThreshold

(

)

Returns

getChainSettings()

FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getChainSettings

(

)

Returns

getMacrocycleSettings()

FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getMacrocycleSettings

(

)

Returns

getSmallRingSystemSettings()

FragmentSettings CDPL.ConfGen.FragmentConformerGeneratorSettings.getSmallRingSystemSettings

(

)

Returns

setSmallRingSystemSamplingFactor()

None CDPL.ConfGen.FragmentConformerGeneratorSettings.setSmallRingSystemSamplingFactor

(

int

min_rmsd

)

Parameters

min_rmsd

getSmallRingSystemSamplingFactor()

int CDPL.ConfGen.FragmentConformerGeneratorSettings.getSmallRingSystemSamplingFactor

(

)

Returns