CDPL::ConfGen::DGConstraintGeneratorSettings Class Reference

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

#include <DGConstraintGeneratorSettings.hpp>

Inheritance diagram for CDPL::ConfGen::DGConstraintGeneratorSettings:

Public Member Functions
	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 DGConstraintGeneratorSettings	DEFAULT
	A static instance providing configuration parameter default values. More...

Detailed Description

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

Constructor & Destructor Documentation

DGConstraintGeneratorSettings()

CDPL::ConfGen::DGConstraintGeneratorSettings::DGConstraintGeneratorSettings

(

)

Constructs the DGConstraintGeneratorSettings instance with default configuration parameter values.

~DGConstraintGeneratorSettings()

virtual CDPL::ConfGen::DGConstraintGeneratorSettings::~DGConstraintGeneratorSettings ( )

inlinevirtual

Destructor.

Member Function Documentation

excludeHydrogens() [1/2]

void 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

(

)

const

Tells whether hydrogen atoms are excluded from the constraint set.

Returns

true if hydrogens are excluded, and false otherwise.

regardAtomConfiguration() [1/2]

void 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

(

)

const

Tells whether atom stereo center configurations are enforced.

Returns

true if atom-configuration constraints are added, and false otherwise.

regardBondConfiguration() [1/2]

void 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

(

)

const

Tells whether bond stereo center configurations are enforced.

Returns

true if bond-configuration constraints are added, and false otherwise.

Member Data Documentation

DEFAULT

const DGConstraintGeneratorSettings CDPL::ConfGen::DGConstraintGeneratorSettings::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:

• DGConstraintGeneratorSettings.hpp