CDPL::ConfGen::TorsionDriverSettings Class Reference

Bundle of configuration parameters for systematic conformer enumeration via class ConfGen::TorsionDriver. More...

#include <TorsionDriverSettings.hpp>

Public Member Functions
	TorsionDriverSettings ()
	Constructs the TorsionDriverSettings instance with default configuration parameter values. More...
void	sampleHeteroAtomHydrogens (bool sample)
	Specifies whether torsions of heteroatom hydrogen rotors shall be sampled. More...
bool	sampleHeteroAtomHydrogens () const
	Tells whether torsions of heteroatom hydrogen rotors are sampled. More...
void	sampleAngleToleranceRanges (bool sample)
	Specifies whether additional torsion samples within the tolerance ranges defined by the torsion library entries shall be generated. More...
bool	sampleAngleToleranceRanges () const
	Tells whether tolerance-range sampling is enabled. More...
void	orderByEnergy (bool order)
	Specifies whether the generated conformers shall be sorted by ascending energy. More...
bool	orderByEnergy () const
	Tells whether the generated conformers are sorted by ascending energy. More...
void	setEnergyWindow (double win_size)
	Sets the energy window size (in kcal/mol) above the found global minimum within which conformers are kept. More...
double	getEnergyWindow () const
	Returns the configured energy window size. More...
void	setMaxPoolSize (std::size_t max_size)
	Sets the maximum number of conformers to keep in the internal candidate pool. More...
std::size_t	getMaxPoolSize () const
	Returns the maximum number of conformers kept in the internal candidate pool. More...
void	setForceFieldType (unsigned int type)
	Sets the force field type used to score the generated conformers. More...
unsigned int	getForceFieldType () const
	Returns the force field type used to score the generated conformers. More...
void	strictForceFieldParameterization (bool strict)
	Specifies whether strict MMFF94 parameterization is required. More...
bool	strictForceFieldParameterization () const
	Tells whether strict MMFF94 parameterization is required. More...
void	setDielectricConstant (double de_const)
	Sets the dielectric constant used by the MMFF94 electrostatic interactions. More...
double	getDielectricConstant () const
	Returns the dielectric constant used by the MMFF94 electrostatic interactions. More...
void	setDistanceExponent (double exponent)
	Sets the exponent of the MMFF94 distance-dependent electrostatic term. More...
double	getDistanceExponent () const
	Returns the exponent of the MMFF94 distance-dependent electrostatic term. More...

Static Public Attributes
static const TorsionDriverSettings	DEFAULT
	A static instance providing configuration parameter default values. More...

Detailed Description

Bundle of configuration parameters for systematic conformer enumeration via class ConfGen::TorsionDriver.

Constructor & Destructor Documentation

TorsionDriverSettings()

CDPL::ConfGen::TorsionDriverSettings::TorsionDriverSettings

(

)

Constructs the TorsionDriverSettings instance with default configuration parameter values.

Member Function Documentation

sampleHeteroAtomHydrogens() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::sampleHeteroAtomHydrogens

(

bool

sample

)

Specifies whether torsions of heteroatom hydrogen rotors shall be sampled.

Parameters

sample

If true, such torsions are sampled.

sampleHeteroAtomHydrogens() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::sampleHeteroAtomHydrogens

(

)

const

Tells whether torsions of heteroatom hydrogen rotors are sampled.

Returns

true if sampling is enabled, and false otherwise.

sampleAngleToleranceRanges() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::sampleAngleToleranceRanges

(

bool

sample

)

Specifies whether additional torsion samples within the tolerance ranges defined by the torsion library entries shall be generated.

Parameters

sample

If true, tolerance-range sampling is enabled.

sampleAngleToleranceRanges() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::sampleAngleToleranceRanges

(

)

const

Tells whether tolerance-range sampling is enabled.

Returns

true if tolerance-range sampling is enabled, and false otherwise.

orderByEnergy() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::orderByEnergy

(

bool

order

)

Specifies whether the generated conformers shall be sorted by ascending energy.

Parameters

order

If true, the output conformers are sorted by energy.

orderByEnergy() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::orderByEnergy

(

)

const

Tells whether the generated conformers are sorted by ascending energy.

Returns

true if conformer energy ordering is enabled, and false otherwise.

setEnergyWindow()

void CDPL::ConfGen::TorsionDriverSettings::setEnergyWindow

(

double

win_size

)

Sets the energy window size (in kcal/mol) above the found global minimum within which conformers are kept.

Parameters

win_size

The new energy window size in kcal/mol.

getEnergyWindow()

double CDPL::ConfGen::TorsionDriverSettings::getEnergyWindow

(

)

const

Returns the configured energy window size.

Returns

The energy window size in kcal/mol.

setMaxPoolSize()

void CDPL::ConfGen::TorsionDriverSettings::setMaxPoolSize

(

std::size_t

max_size

)

Sets the maximum number of conformers to keep in the internal candidate pool.

Parameters

max_size

The new maximum pool size.

getMaxPoolSize()

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

(

)

const

Returns the maximum number of conformers kept in the internal candidate pool.

Returns

The maximum pool size.

setForceFieldType()

void CDPL::ConfGen::TorsionDriverSettings::setForceFieldType

(

unsigned int

type

)

Sets the force field type used to score the generated conformers.

Parameters

type	One of the ConfGen::ForceFieldType values.

getForceFieldType()

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

(

)

const

Returns the force field type used to score the generated conformers.

Returns

One of the ConfGen::ForceFieldType values.

strictForceFieldParameterization() [1/2]

void CDPL::ConfGen::TorsionDriverSettings::strictForceFieldParameterization

(

bool

strict

)

Specifies whether strict MMFF94 parameterization is required.

Parameters

strict

If true, missing/ambiguous parameters cause a failure. Otherwise, in case of parameterization problems, suitable fallback parameters will be used.

strictForceFieldParameterization() [2/2]

bool CDPL::ConfGen::TorsionDriverSettings::strictForceFieldParameterization

(

)

const

Tells whether strict MMFF94 parameterization is required.

Returns

true if strict parameterization is required, and false otherwise.

setDielectricConstant()

void CDPL::ConfGen::TorsionDriverSettings::setDielectricConstant

(

double

de_const

)

Sets the dielectric constant used by the MMFF94 electrostatic interactions.

Parameters

de_const

The new dielectric constant.

getDielectricConstant()

double CDPL::ConfGen::TorsionDriverSettings::getDielectricConstant

(

)

const

Returns the dielectric constant used by the MMFF94 electrostatic interactions.

Returns

The dielectric constant.

setDistanceExponent()

void CDPL::ConfGen::TorsionDriverSettings::setDistanceExponent

(

double

exponent

)

Sets the exponent of the MMFF94 distance-dependent electrostatic term.

Parameters

exponent

The new distance exponent.

getDistanceExponent()

double CDPL::ConfGen::TorsionDriverSettings::getDistanceExponent

(

)

const

Returns the exponent of the MMFF94 distance-dependent electrostatic term.

Returns

The distance exponent.

Member Data Documentation

DEFAULT

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

• TorsionDriverSettings.hpp