CDPL.ConfGen.DGConstraintGeneratorSettings Class Reference

Bundle of configuration parameters for distance-geometry constraint generation via class ConfGen.DGConstraintGenerator. More...

Inheritance diagram for CDPL.ConfGen.DGConstraintGeneratorSettings:

Public Member Functions
None	__init__ ()
	Constructs the DGConstraintGeneratorSettings instance with default configuration parameter values.
None	__init__ (DGConstraintGeneratorSettings settings)
	Initializes a copy of the DGConstraintGeneratorSettings instance settings. More...
int	getObjectID ()
	Returns the numeric identifier (ID) of the wrapped C++ class instance. More...
DGConstraintGeneratorSettings	assign (DGConstraintGeneratorSettings settings)
	Replaces the current state of self with a copy of the state of the DGConstraintGeneratorSettings instance settings. More...
None	excludeHydrogens (bool exclude)
	Specifies whether hydrogen atoms shall be excluded from the constraint set. More...
bool	excludeHydrogens ()
	Tells whether hydrogen atoms are excluded from the constraint set. More...
None	regardAtomConfiguration (bool regard)
	Specifies whether atom stereo center configurations shall be enforced by volume constraints. More...
bool	regardAtomConfiguration ()
	Tells whether atom stereo center configurations are enforced. More...
None	regardBondConfiguration (bool regard)
	Specifies whether bond stereo center configurations (cis/trans) shall be enforced. More...
bool	regardBondConfiguration ()
	Tells whether bond stereo center configurations are enforced. More...

Static Public Attributes
	DEFAULT = _HIDDEN_VALUE_
	A static instance providing configuration parameter default values.

Properties
	objectID = property(getObjectID)
	exclHydrogens = property(excludeHydrogens, excludeHydrogens)
	regardAtomConfig = property(regardAtomConfiguration, regardAtomConfiguration)
	regardBondConfig = property(regardBondConfiguration, regardBondConfiguration)

Detailed Description

Bundle of configuration parameters for distance-geometry constraint generation via class ConfGen.DGConstraintGenerator.

Constructor & Destructor Documentation

__init__()

None CDPL.ConfGen.DGConstraintGeneratorSettings.__init__

(

DGConstraintGeneratorSettings

settings

)

Initializes a copy of the DGConstraintGeneratorSettings instance settings.

Parameters

settings

The DGConstraintGeneratorSettings instance to copy.

Member Function Documentation

getObjectID()

int CDPL.ConfGen.DGConstraintGeneratorSettings.getObjectID

(

)

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

Different Python DGConstraintGeneratorSettings 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 DGConstraintGeneratorSettings 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()

DGConstraintGeneratorSettings CDPL.ConfGen.DGConstraintGeneratorSettings.assign

(

DGConstraintGeneratorSettings

settings

)

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

Parameters

settings

The DGConstraintGeneratorSettings instance to copy.

Returns

self

Reimplemented in CDPL.ConfGen.DGStructureGeneratorSettings.

excludeHydrogens() [1/2]

None CDPL.ConfGen.DGConstraintGeneratorSettings.excludeHydrogens

(

bool

exclude

)

Specifies whether hydrogen atoms shall be excluded from the constraint set.

Parameters

exclude

If True, hydrogen atoms are skipped during constraint generation.

excludeHydrogens() [2/2]

bool CDPL.ConfGen.DGConstraintGeneratorSettings.excludeHydrogens

(

)

Tells whether hydrogen atoms are excluded from the constraint set.

Returns

True if hydrogens are excluded, and False otherwise.

regardAtomConfiguration() [1/2]

None CDPL.ConfGen.DGConstraintGeneratorSettings.regardAtomConfiguration

(

bool

regard

)

Specifies whether atom stereo center configurations shall be enforced by volume constraints.

Parameters

regard

If True, atom-configuration constraints are added.

regardAtomConfiguration() [2/2]

bool CDPL.ConfGen.DGConstraintGeneratorSettings.regardAtomConfiguration

(

)

Tells whether atom stereo center configurations are enforced.

Returns

True if atom-configuration constraints are added, and False otherwise.

regardBondConfiguration() [1/2]

None CDPL.ConfGen.DGConstraintGeneratorSettings.regardBondConfiguration

(

bool

regard

)

Specifies whether bond stereo center configurations (cis/trans) shall be enforced.

Parameters

regard

If True, bond-configuration constraints are added.

regardBondConfiguration() [2/2]

bool CDPL.ConfGen.DGConstraintGeneratorSettings.regardBondConfiguration

(

)

Tells whether bond stereo center configurations are enforced.

Returns

True if bond-configuration constraints are added, and False otherwise.