Chemical Data Processing Library C++ API - Version 1.2.0
Public Member Functions | Static Public Attributes | List of all members
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
 
double getEnergyWindow (std::size_t num_rot_bonds) const
 
void clearEnergyWindowRanges ()
 
void addEnergyWindowRange (std::size_t num_rot_bonds, double win_size)
 
void setMaxPoolSize (std::size_t max_size)
 
std::size_t getMaxPoolSize () const
 
void setMaxRotatableBondCount (long max_count)
 
long getMaxRotatableBondCount () 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
 
std::size_t getMaxNumOutputConformers (std::size_t num_rot_bonds) const
 
void clearMaxNumOutputConformersRanges ()
 
void addMaxNumOutputConformersRange (std::size_t num_rot_bonds, std::size_t max_num)
 
void setMinRMSD (double min_rmsd)
 
double getMinRMSD () const
 
double getMinRMSD (std::size_t num_rot_bonds) const
 
void clearMinRMSDRanges ()
 
void addMinRMSDRange (std::size_t num_rot_bonds, double min_rmsd)
 
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() [1/2]

double CDPL::ConfGen::ConformerGeneratorSettings::getEnergyWindow ( ) const

◆ getEnergyWindow() [2/2]

double CDPL::ConfGen::ConformerGeneratorSettings::getEnergyWindow ( std::size_t  num_rot_bonds) const

◆ clearEnergyWindowRanges()

void CDPL::ConfGen::ConformerGeneratorSettings::clearEnergyWindowRanges ( )

◆ addEnergyWindowRange()

void CDPL::ConfGen::ConformerGeneratorSettings::addEnergyWindowRange ( std::size_t  num_rot_bonds,
double  win_size 
)

◆ setMaxPoolSize()

void CDPL::ConfGen::ConformerGeneratorSettings::setMaxPoolSize ( std::size_t  max_size)

◆ getMaxPoolSize()

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxPoolSize ( ) const

◆ setMaxRotatableBondCount()

void CDPL::ConfGen::ConformerGeneratorSettings::setMaxRotatableBondCount ( long  max_count)

◆ getMaxRotatableBondCount()

long CDPL::ConfGen::ConformerGeneratorSettings::getMaxRotatableBondCount ( ) 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() [1/2]

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumOutputConformers ( ) const

◆ getMaxNumOutputConformers() [2/2]

std::size_t CDPL::ConfGen::ConformerGeneratorSettings::getMaxNumOutputConformers ( std::size_t  num_rot_bonds) const

◆ clearMaxNumOutputConformersRanges()

void CDPL::ConfGen::ConformerGeneratorSettings::clearMaxNumOutputConformersRanges ( )

◆ addMaxNumOutputConformersRange()

void CDPL::ConfGen::ConformerGeneratorSettings::addMaxNumOutputConformersRange ( std::size_t  num_rot_bonds,
std::size_t  max_num 
)

◆ setMinRMSD()

void CDPL::ConfGen::ConformerGeneratorSettings::setMinRMSD ( double  min_rmsd)

◆ getMinRMSD() [1/2]

double CDPL::ConfGen::ConformerGeneratorSettings::getMinRMSD ( ) const

◆ getMinRMSD() [2/2]

double CDPL::ConfGen::ConformerGeneratorSettings::getMinRMSD ( std::size_t  num_rot_bonds) const

◆ clearMinRMSDRanges()

void CDPL::ConfGen::ConformerGeneratorSettings::clearMinRMSDRanges ( )

◆ addMinRMSDRange()

void CDPL::ConfGen::ConformerGeneratorSettings::addMinRMSDRange ( std::size_t  num_rot_bonds,
double  min_rmsd 
)

◆ 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
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