#include <StructureGeneratorSettings.hpp>

Public Member Functions
	StructureGeneratorSettings ()

void	setGenerationMode (unsigned int mode)

unsigned int	getGenerationMode () const

void	generateCoordinatesFromScratch (bool generate)

bool	generateCoordinatesFromScratch () const

void	sampleAngleToleranceRanges (bool sample)

bool	sampleAngleToleranceRanges () const

void	setTimeout (std::size_t mil_secs)

std::size_t	getTimeout () const

void	setFragmentModeForceFieldType (unsigned int type)

unsigned int	getFragmentModeForceFieldType () const

void	setDGModeForceFieldType (unsigned int type)

unsigned int	getDGModeForceFieldType () const

void	strictForceFieldParameterization (bool strict)

bool	strictForceFieldParameterization () const

void	setDielectricConstant (double de_const)

double	getDielectricConstant () const

void	setDistanceExponent (double exponent)

double	getDistanceExponent () const

void	setMaxNumRefinementIterations (std::size_t max_iter)

std::size_t	getMaxNumRefinementIterations () const

void	setRefinementTolerance (double tol)

double	getRefinementTolerance () const

void	setMaxNumSampledConformers (std::size_t max_num)

std::size_t	getMaxNumSampledConformers () const

void	setConvergenceCheckCycleSize (std::size_t size)

std::size_t	getConvergenceCheckCycleSize () const

void	setMacrocycleRotorBondCountThreshold (std::size_t min_count)

std::size_t	getMacrocycleRotorBondCountThreshold () const

FragmentConformerGeneratorSettings &	getFragmentBuildSettings ()

const FragmentConformerGeneratorSettings &	getFragmentBuildSettings () const

Static Public Attributes
static const StructureGeneratorSettings	DEFAULT

Constructor & Destructor Documentation

◆ StructureGeneratorSettings()

CDPL::ConfGen::StructureGeneratorSettings::StructureGeneratorSettings ( )

Member Function Documentation

◆ setGenerationMode()

void CDPL::ConfGen::StructureGeneratorSettings::setGenerationMode ( unsigned int mode )

◆ getGenerationMode()

unsigned int CDPL::ConfGen::StructureGeneratorSettings::getGenerationMode ( ) const

◆ generateCoordinatesFromScratch() [1/2]

void CDPL::ConfGen::StructureGeneratorSettings::generateCoordinatesFromScratch ( bool generate )

◆ generateCoordinatesFromScratch() [2/2]

bool CDPL::ConfGen::StructureGeneratorSettings::generateCoordinatesFromScratch ( ) const

◆ sampleAngleToleranceRanges() [1/2]

void CDPL::ConfGen::StructureGeneratorSettings::sampleAngleToleranceRanges ( bool sample )

◆ sampleAngleToleranceRanges() [2/2]

bool CDPL::ConfGen::StructureGeneratorSettings::sampleAngleToleranceRanges ( ) const

◆ setTimeout()

void CDPL::ConfGen::StructureGeneratorSettings::setTimeout ( std::size_t mil_secs )

◆ getTimeout()

std::size_t CDPL::ConfGen::StructureGeneratorSettings::getTimeout ( ) const

◆ setFragmentModeForceFieldType()

void CDPL::ConfGen::StructureGeneratorSettings::setFragmentModeForceFieldType ( unsigned int type )

◆ getFragmentModeForceFieldType()

unsigned int CDPL::ConfGen::StructureGeneratorSettings::getFragmentModeForceFieldType ( ) const

◆ setDGModeForceFieldType()

void CDPL::ConfGen::StructureGeneratorSettings::setDGModeForceFieldType ( unsigned int type )

◆ getDGModeForceFieldType()

unsigned int CDPL::ConfGen::StructureGeneratorSettings::getDGModeForceFieldType ( ) const

◆ strictForceFieldParameterization() [1/2]

void CDPL::ConfGen::StructureGeneratorSettings::strictForceFieldParameterization ( bool strict )

◆ strictForceFieldParameterization() [2/2]

bool CDPL::ConfGen::StructureGeneratorSettings::strictForceFieldParameterization ( ) const

◆ setDielectricConstant()

void CDPL::ConfGen::StructureGeneratorSettings::setDielectricConstant ( double de_const )

◆ getDielectricConstant()

double CDPL::ConfGen::StructureGeneratorSettings::getDielectricConstant ( ) const

◆ setDistanceExponent()

void CDPL::ConfGen::StructureGeneratorSettings::setDistanceExponent ( double exponent )

◆ getDistanceExponent()

double CDPL::ConfGen::StructureGeneratorSettings::getDistanceExponent ( ) const

◆ setMaxNumRefinementIterations()

void CDPL::ConfGen::StructureGeneratorSettings::setMaxNumRefinementIterations ( std::size_t max_iter )

◆ getMaxNumRefinementIterations()

std::size_t CDPL::ConfGen::StructureGeneratorSettings::getMaxNumRefinementIterations ( ) const

◆ setRefinementTolerance()

void CDPL::ConfGen::StructureGeneratorSettings::setRefinementTolerance ( double tol )

◆ getRefinementTolerance()

double CDPL::ConfGen::StructureGeneratorSettings::getRefinementTolerance ( ) const

◆ setMaxNumSampledConformers()

void CDPL::ConfGen::StructureGeneratorSettings::setMaxNumSampledConformers ( std::size_t max_num )

◆ getMaxNumSampledConformers()

std::size_t CDPL::ConfGen::StructureGeneratorSettings::getMaxNumSampledConformers ( ) const

◆ setConvergenceCheckCycleSize()

void CDPL::ConfGen::StructureGeneratorSettings::setConvergenceCheckCycleSize ( std::size_t size )

◆ getConvergenceCheckCycleSize()

std::size_t CDPL::ConfGen::StructureGeneratorSettings::getConvergenceCheckCycleSize ( ) const

◆ setMacrocycleRotorBondCountThreshold()

void CDPL::ConfGen::StructureGeneratorSettings::setMacrocycleRotorBondCountThreshold ( std::size_t min_count )

◆ getMacrocycleRotorBondCountThreshold()

std::size_t CDPL::ConfGen::StructureGeneratorSettings::getMacrocycleRotorBondCountThreshold ( ) const

◆ getFragmentBuildSettings() [1/2]

FragmentConformerGeneratorSettings& CDPL::ConfGen::StructureGeneratorSettings::getFragmentBuildSettings ( )

◆ getFragmentBuildSettings() [2/2]

const FragmentConformerGeneratorSettings& CDPL::ConfGen::StructureGeneratorSettings::getFragmentBuildSettings ( ) const

Member Data Documentation

◆ DEFAULT

const StructureGeneratorSettings CDPL::ConfGen::StructureGeneratorSettings::DEFAULT

static

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

StructureGeneratorSettings.hpp

Public Member Functions

Static Public Attributes