CDPL::ConfGen::TorsionDriverSettings Class Reference

#include <TorsionDriverSettings.hpp>

Public Member Functions
	TorsionDriverSettings ()
void	sampleHeteroAtomHydrogens (bool sample)
bool	sampleHeteroAtomHydrogens () const
void	sampleAngleToleranceRanges (bool sample)
bool	sampleAngleToleranceRanges () const
void	orderByEnergy (bool order)
bool	orderByEnergy () const
void	setEnergyWindow (double win_size)
double	getEnergyWindow () const
void	setMaxPoolSize (std::size_t max_size)
std::size_t	getMaxPoolSize () 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

Static Public Attributes
static const TorsionDriverSettings	DEFAULT

Constructor & Destructor Documentation

TorsionDriverSettings()

CDPL::ConfGen::TorsionDriverSettings::TorsionDriverSettings

(

)

Member Function Documentation

sampleHeteroAtomHydrogens() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::sampleHeteroAtomHydrogens

(

bool

sample

)

sampleHeteroAtomHydrogens() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::sampleHeteroAtomHydrogens

(

)

const

sampleAngleToleranceRanges() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::sampleAngleToleranceRanges

(

bool

sample

)

sampleAngleToleranceRanges() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::sampleAngleToleranceRanges

(

)

const

orderByEnergy() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::orderByEnergy

(

bool

order

)

orderByEnergy() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::orderByEnergy

(

)

const

setEnergyWindow()

void CDPL::ConfGen::TorsionDriverSettings::setEnergyWindow

(

double

win_size

)

getEnergyWindow()

double CDPL::ConfGen::TorsionDriverSettings::getEnergyWindow

(

)

const

setMaxPoolSize()

void CDPL::ConfGen::TorsionDriverSettings::setMaxPoolSize

(

std::size_t

max_size

)

getMaxPoolSize()

std::size_t CDPL::ConfGen::TorsionDriverSettings::getMaxPoolSize

(

)

const

setForceFieldType()

void CDPL::ConfGen::TorsionDriverSettings::setForceFieldType

(

unsigned int

type

)

getForceFieldType()

unsigned int CDPL::ConfGen::TorsionDriverSettings::getForceFieldType

(

)

const

strictForceFieldParameterization() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::strictForceFieldParameterization

(

bool

strict

)

strictForceFieldParameterization() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::strictForceFieldParameterization

(

)

const

setDielectricConstant()

void CDPL::ConfGen::TorsionDriverSettings::setDielectricConstant

(

double

de_const

)

getDielectricConstant()

double CDPL::ConfGen::TorsionDriverSettings::getDielectricConstant

(

)

const

setDistanceExponent()

void CDPL::ConfGen::TorsionDriverSettings::setDistanceExponent

(

double

exponent

)

getDistanceExponent()

double CDPL::ConfGen::TorsionDriverSettings::getDistanceExponent

(

)

const

Member Data Documentation

DEFAULT

const TorsionDriverSettings CDPL::ConfGen::TorsionDriverSettings::DEFAULT

static

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

• TorsionDriverSettings.hpp