CDPL::ConfGen::ConformerGeneratorSettings Class Reference

#include <ConformerGeneratorSettings.hpp>

Public Member Functions
	ConformerGeneratorSettings ()
void	setSamplingMode (unsigned int mode)
unsigned int	getSamplingMode () const
void	sampleHeteroAtomHydrogens (bool sample)
bool	sampleHeteroAtomHydrogens () const
void	sampleAngleToleranceRanges (bool sample)
bool	sampleAngleToleranceRanges () const
void	enumerateRings (bool enumerate)
bool	enumerateRings () const
void	setNitrogenEnumerationMode (unsigned int mode)
unsigned int	getNitrogenEnumerationMode () const
void	generateCoordinatesFromScratch (bool generate)
bool	generateCoordinatesFromScratch () const
void	includeInputCoordinates (bool include)
bool	includeInputCoordinates () const
void	setEnergyWindow (double win_size)
double	getEnergyWindow () const
void	setMaxPoolSize (std::size_t max_size)
std::size_t	getMaxPoolSize () const
void	setTimeout (std::size_t mil_secs)
std::size_t	getTimeout () const
void	setForceFieldTypeSystematic (unsigned int type)
unsigned int	getForceFieldTypeSystematic () const
void	setForceFieldTypeStochastic (unsigned int type)
unsigned int	getForceFieldTypeStochastic () const
void	strictForceFieldParameterization (bool strict)
bool	strictForceFieldParameterization () const
void	setDielectricConstant (double de_const)
double	getDielectricConstant () const
void	setDistanceExponent (double exponent)
double	getDistanceExponent () const
void	setMaxNumOutputConformers (std::size_t max_num)
std::size_t	getMaxNumOutputConformers () const
void	setMinRMSD (double min_rmsd)
double	getMinRMSD () 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 ConformerGeneratorSettings	DEFAULT
static const ConformerGeneratorSettings	SMALL_SET_DIVERSE
static const ConformerGeneratorSettings	MEDIUM_SET_DIVERSE
static const ConformerGeneratorSettings	LARGE_SET_DIVERSE
static const ConformerGeneratorSettings	SMALL_SET_DENSE
static const ConformerGeneratorSettings	MEDIUM_SET_DENSE
static const ConformerGeneratorSettings	LARGE_SET_DENSE

Constructor & Destructor Documentation

ConformerGeneratorSettings()

CDPL::ConfGen::ConformerGeneratorSettings::ConformerGeneratorSettings

(

)

Member Function Documentation

setSamplingMode()

void CDPL::ConfGen::ConformerGeneratorSettings::setSamplingMode

(

unsigned int

mode

)

getSamplingMode()

unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getSamplingMode

(

)

const

sampleHeteroAtomHydrogens() [1/2]

void CDPL::ConfGen::ConformerGeneratorSettings::sampleHeteroAtomHydrogens

(

bool

sample

)

sampleHeteroAtomHydrogens() [2/2]

bool CDPL::ConfGen::ConformerGeneratorSettings::sampleHeteroAtomHydrogens

(

)

const

sampleAngleToleranceRanges() [1/2]

void CDPL::ConfGen::ConformerGeneratorSettings::sampleAngleToleranceRanges

(

bool

sample

)

sampleAngleToleranceRanges() [2/2]

bool CDPL::ConfGen::ConformerGeneratorSettings::sampleAngleToleranceRanges

(

)

const

enumerateRings() [1/2]

void CDPL::ConfGen::ConformerGeneratorSettings::enumerateRings

(

bool

enumerate

)

enumerateRings() [2/2]

bool CDPL::ConfGen::ConformerGeneratorSettings::enumerateRings

(

)

const

setNitrogenEnumerationMode()

void CDPL::ConfGen::ConformerGeneratorSettings::setNitrogenEnumerationMode

(

unsigned int

mode

)

getNitrogenEnumerationMode()

unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getNitrogenEnumerationMode

(

)

const

generateCoordinatesFromScratch() [1/2]

void CDPL::ConfGen::ConformerGeneratorSettings::generateCoordinatesFromScratch

(

bool

generate

)

generateCoordinatesFromScratch() [2/2]

bool CDPL::ConfGen::ConformerGeneratorSettings::generateCoordinatesFromScratch

(

)

const

includeInputCoordinates() [1/2]

void CDPL::ConfGen::ConformerGeneratorSettings::includeInputCoordinates

(

bool

include

)

includeInputCoordinates() [2/2]

bool CDPL::ConfGen::ConformerGeneratorSettings::includeInputCoordinates

(

)

const

setEnergyWindow()

void CDPL::ConfGen::ConformerGeneratorSettings::setEnergyWindow

(

double

win_size

)

getEnergyWindow()

double CDPL::ConfGen::ConformerGeneratorSettings::getEnergyWindow

(

)

const

setMaxPoolSize()

void CDPL::ConfGen::ConformerGeneratorSettings::setMaxPoolSize

(

std::size_t

max_size

)

getMaxPoolSize()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxPoolSize

(

)

const

setTimeout()

void CDPL::ConfGen::ConformerGeneratorSettings::setTimeout

(

std::size_t

mil_secs

)

getTimeout()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getTimeout

(

)

const

setForceFieldTypeSystematic()

void CDPL::ConfGen::ConformerGeneratorSettings::setForceFieldTypeSystematic

(

unsigned int

type

)

getForceFieldTypeSystematic()

unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getForceFieldTypeSystematic

(

)

const

setForceFieldTypeStochastic()

void CDPL::ConfGen::ConformerGeneratorSettings::setForceFieldTypeStochastic

(

unsigned int

type

)

getForceFieldTypeStochastic()

unsigned int CDPL::ConfGen::ConformerGeneratorSettings::getForceFieldTypeStochastic

(

)

const

strictForceFieldParameterization() [1/2]

void CDPL::ConfGen::ConformerGeneratorSettings::strictForceFieldParameterization

(

bool

strict

)

strictForceFieldParameterization() [2/2]

bool CDPL::ConfGen::ConformerGeneratorSettings::strictForceFieldParameterization

(

)

const

setDielectricConstant()

void CDPL::ConfGen::ConformerGeneratorSettings::setDielectricConstant

(

double

de_const

)

getDielectricConstant()

double CDPL::ConfGen::ConformerGeneratorSettings::getDielectricConstant

(

)

const

setDistanceExponent()

void CDPL::ConfGen::ConformerGeneratorSettings::setDistanceExponent

(

double

exponent

)

getDistanceExponent()

double CDPL::ConfGen::ConformerGeneratorSettings::getDistanceExponent

(

)

const

setMaxNumOutputConformers()

void CDPL::ConfGen::ConformerGeneratorSettings::setMaxNumOutputConformers

(

std::size_t

max_num

)

getMaxNumOutputConformers()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumOutputConformers

(

)

const

setMinRMSD()

void CDPL::ConfGen::ConformerGeneratorSettings::setMinRMSD

(

double

min_rmsd

)

getMinRMSD()

double CDPL::ConfGen::ConformerGeneratorSettings::getMinRMSD

(

)

const

setMaxNumRefinementIterations()

void CDPL::ConfGen::ConformerGeneratorSettings::setMaxNumRefinementIterations

(

std::size_t

max_iter

)

getMaxNumRefinementIterations()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumRefinementIterations

(

)

const

setRefinementTolerance()

void CDPL::ConfGen::ConformerGeneratorSettings::setRefinementTolerance

(

double

tol

)

getRefinementTolerance()

double CDPL::ConfGen::ConformerGeneratorSettings::getRefinementTolerance

(

)

const

setMaxNumSampledConformers()

void CDPL::ConfGen::ConformerGeneratorSettings::setMaxNumSampledConformers

(

std::size_t

max_num

)

getMaxNumSampledConformers()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumSampledConformers

(

)

const

setConvergenceCheckCycleSize()

void CDPL::ConfGen::ConformerGeneratorSettings::setConvergenceCheckCycleSize

(

std::size_t

size

)

getConvergenceCheckCycleSize()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getConvergenceCheckCycleSize

(

)

const

setMacrocycleRotorBondCountThreshold()

void CDPL::ConfGen::ConformerGeneratorSettings::setMacrocycleRotorBondCountThreshold

(

std::size_t

min_count

)

getMacrocycleRotorBondCountThreshold()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMacrocycleRotorBondCountThreshold

(

)

const

getFragmentBuildSettings() [1/2]

FragmentConformerGeneratorSettings& CDPL::ConfGen::ConformerGeneratorSettings::getFragmentBuildSettings

(

)

getFragmentBuildSettings() [2/2]

const FragmentConformerGeneratorSettings& CDPL::ConfGen::ConformerGeneratorSettings::getFragmentBuildSettings

(

)

const

Member Data Documentation

DEFAULT

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::DEFAULT

static

SMALL_SET_DIVERSE

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::SMALL_SET_DIVERSE

static

MEDIUM_SET_DIVERSE

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::MEDIUM_SET_DIVERSE

static

LARGE_SET_DIVERSE

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::LARGE_SET_DIVERSE

static

SMALL_SET_DENSE

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::SMALL_SET_DENSE

static

MEDIUM_SET_DENSE

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::MEDIUM_SET_DENSE

static

LARGE_SET_DENSE

const ConformerGeneratorSettings CDPL::ConfGen::ConformerGeneratorSettings::LARGE_SET_DENSE

static

---

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

• ConformerGeneratorSettings.hpp