CDPL::ConfGen::FragmentConformerGeneratorSettings Class Reference

#include <FragmentConformerGeneratorSettings.hpp>

Classes
class	FragmentSettings

Public Member Functions
	FragmentConformerGeneratorSettings ()
virtual	~FragmentConformerGeneratorSettings ()
void	preserveInputBondingGeometries (bool preserve)
bool	preserveInputBondingGeometries () const
void	setForceFieldType (unsigned int type)
unsigned int	getForceFieldType () 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	setRefinementStopGradient (double grad_norm)
double	getRefinementStopGradient () const
void	setMacrocycleRotorBondCountThreshold (std::size_t min_count)
std::size_t	getMacrocycleRotorBondCountThreshold () const
FragmentSettings &	getChainSettings ()
const FragmentSettings &	getChainSettings () const
FragmentSettings &	getMacrocycleSettings ()
const FragmentSettings &	getMacrocycleSettings () const
FragmentSettings &	getSmallRingSystemSettings ()
const FragmentSettings &	getSmallRingSystemSettings () const
void	setSmallRingSystemSamplingFactor (std::size_t factor)
std::size_t	getSmallRingSystemSamplingFactor () const

Static Public Attributes
static const FragmentConformerGeneratorSettings	DEFAULT
static const FragmentConformerGeneratorSettings	FAST
static const FragmentConformerGeneratorSettings	THOROUGH

Constructor & Destructor Documentation

FragmentConformerGeneratorSettings()

CDPL::ConfGen::FragmentConformerGeneratorSettings::FragmentConformerGeneratorSettings

(

)

~FragmentConformerGeneratorSettings()

virtual CDPL::ConfGen::FragmentConformerGeneratorSettings::~FragmentConformerGeneratorSettings ( )

inlinevirtual

Member Function Documentation

preserveInputBondingGeometries() [1/2]

void CDPL::ConfGen::FragmentConformerGeneratorSettings::preserveInputBondingGeometries

(

bool

preserve

)

preserveInputBondingGeometries() [2/2]

bool CDPL::ConfGen::FragmentConformerGeneratorSettings::preserveInputBondingGeometries

(

)

const

setForceFieldType()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setForceFieldType

(

unsigned int

type

)

getForceFieldType()

unsigned int CDPL::ConfGen::FragmentConformerGeneratorSettings::getForceFieldType

(

)

const

strictForceFieldParameterization() [1/2]

void CDPL::ConfGen::FragmentConformerGeneratorSettings::strictForceFieldParameterization

(

bool

strict

)

strictForceFieldParameterization() [2/2]

bool CDPL::ConfGen::FragmentConformerGeneratorSettings::strictForceFieldParameterization

(

)

const

setDielectricConstant()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setDielectricConstant

(

double

de_const

)

getDielectricConstant()

double CDPL::ConfGen::FragmentConformerGeneratorSettings::getDielectricConstant

(

)

const

setDistanceExponent()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setDistanceExponent

(

double

exponent

)

getDistanceExponent()

double CDPL::ConfGen::FragmentConformerGeneratorSettings::getDistanceExponent

(

)

const

setMaxNumRefinementIterations()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setMaxNumRefinementIterations

(

std::size_t

max_iter

)

getMaxNumRefinementIterations()

std::size_t CDPL::ConfGen::FragmentConformerGeneratorSettings::getMaxNumRefinementIterations

(

)

const

setRefinementStopGradient()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setRefinementStopGradient

(

double

grad_norm

)

getRefinementStopGradient()

double CDPL::ConfGen::FragmentConformerGeneratorSettings::getRefinementStopGradient

(

)

const

setMacrocycleRotorBondCountThreshold()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setMacrocycleRotorBondCountThreshold

(

std::size_t

min_count

)

getMacrocycleRotorBondCountThreshold()

std::size_t CDPL::ConfGen::FragmentConformerGeneratorSettings::getMacrocycleRotorBondCountThreshold

(

)

const

getChainSettings() [1/2]

FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getChainSettings

(

)

getChainSettings() [2/2]

const FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getChainSettings

(

)

const

getMacrocycleSettings() [1/2]

FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getMacrocycleSettings

(

)

getMacrocycleSettings() [2/2]

const FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getMacrocycleSettings

(

)

const

getSmallRingSystemSettings() [1/2]

FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getSmallRingSystemSettings

(

)

getSmallRingSystemSettings() [2/2]

const FragmentSettings& CDPL::ConfGen::FragmentConformerGeneratorSettings::getSmallRingSystemSettings

(

)

const

setSmallRingSystemSamplingFactor()

void CDPL::ConfGen::FragmentConformerGeneratorSettings::setSmallRingSystemSamplingFactor

(

std::size_t

factor

)

getSmallRingSystemSamplingFactor()

std::size_t CDPL::ConfGen::FragmentConformerGeneratorSettings::getSmallRingSystemSamplingFactor

(

)

const

Member Data Documentation

DEFAULT

const FragmentConformerGeneratorSettings CDPL::ConfGen::FragmentConformerGeneratorSettings::DEFAULT

static

FAST

const FragmentConformerGeneratorSettings CDPL::ConfGen::FragmentConformerGeneratorSettings::FAST

static

THOROUGH

const FragmentConformerGeneratorSettings CDPL::ConfGen::FragmentConformerGeneratorSettings::THOROUGH

static

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

• FragmentConformerGeneratorSettings.hpp