CDPL::ConfGen::DGStructureGeneratorSettings Class Reference

Bundle of configuration parameters for raw coordinates generation via class ConfGen::DGStructureGenerator. More...

#include <DGStructureGeneratorSettings.hpp>

Inheritance diagram for CDPL::ConfGen::DGStructureGeneratorSettings:

Public Member Functions
	DGStructureGeneratorSettings ()
	Constructs the DGStructureGeneratorSettings instance with default configuration parameter values. More...
void	setBoxSize (double size)
	Sets the edge length of the bounding box used by the distance-geometry embedder. More...
double	getBoxSize () const
	Returns the edge length of the bounding box used by the distance-geometry embedder. More...
void	enablePlanarityConstraints (bool enable)
	Specifies whether planarity (zero-volume) constraints shall be added for sp2 atoms and double/aromatic bonds. More...
bool	enablePlanarityConstraints () const
	Tells whether planarity constraints are enabled. More...
Public Member Functions inherited from CDPL::ConfGen::DGConstraintGeneratorSettings
	DGConstraintGeneratorSettings ()
	Constructs the DGConstraintGeneratorSettings instance with default configuration parameter values. More...
virtual	~DGConstraintGeneratorSettings ()
	Destructor. More...
void	excludeHydrogens (bool exclude)
	Specifies whether hydrogen atoms shall be excluded from the constraint set. More...
bool	excludeHydrogens () const
	Tells whether hydrogen atoms are excluded from the constraint set. More...
void	regardAtomConfiguration (bool regard)
	Specifies whether atom stereo center configurations shall be enforced by volume constraints. More...
bool	regardAtomConfiguration () const
	Tells whether atom stereo center configurations are enforced. More...
void	regardBondConfiguration (bool regard)
	Specifies whether bond stereo center configurations (cis/trans) shall be enforced. More...
bool	regardBondConfiguration () const
	Tells whether bond stereo center configurations are enforced. More...

Static Public Attributes
static const DGStructureGeneratorSettings	DEFAULT
	A static instance providing configuration parameter default values. More...
Static Public Attributes inherited from CDPL::ConfGen::DGConstraintGeneratorSettings
static const DGConstraintGeneratorSettings	DEFAULT
	A static instance providing configuration parameter default values. More...

Detailed Description

Bundle of configuration parameters for raw coordinates generation via class ConfGen::DGStructureGenerator.

Constructor & Destructor Documentation

DGStructureGeneratorSettings()

CDPL::ConfGen::DGStructureGeneratorSettings::DGStructureGeneratorSettings

(

)

Constructs the DGStructureGeneratorSettings instance with default configuration parameter values.

Member Function Documentation

setBoxSize()

void CDPL::ConfGen::DGStructureGeneratorSettings::setBoxSize

(

double

size

)

Sets the edge length of the bounding box used by the distance-geometry embedder.

Parameters

size	The new bounding-box edge length.

getBoxSize()

double CDPL::ConfGen::DGStructureGeneratorSettings::getBoxSize

(

)

const

Returns the edge length of the bounding box used by the distance-geometry embedder.

Returns

The bounding-box edge length.

enablePlanarityConstraints() [1/2]

void CDPL::ConfGen::DGStructureGeneratorSettings::enablePlanarityConstraints

(

bool

enable

)

Specifies whether planarity (zero-volume) constraints shall be added for sp2 atoms and double/aromatic bonds.

Parameters

enable

If true, planarity constraints are added.

enablePlanarityConstraints() [2/2]

bool CDPL::ConfGen::DGStructureGeneratorSettings::enablePlanarityConstraints

(

)

const

Tells whether planarity constraints are enabled.

Returns

true if planarity constraints are enabled, and false otherwise.

Member Data Documentation

DEFAULT

const DGStructureGeneratorSettings CDPL::ConfGen::DGStructureGeneratorSettings::DEFAULT

static

A static instance providing configuration parameter default values.

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The documentation for this class was generated from the following file:

• DGStructureGeneratorSettings.hpp