Chemical Data Processing Library C++ API - Version 1.1.1
Classes | Public Member Functions | Static Public Attributes | List of all members
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
 
FragmentSettingsgetChainSettings ()
 
const FragmentSettingsgetChainSettings () const
 
FragmentSettingsgetMacrocycleSettings ()
 
const FragmentSettingsgetMacrocycleSettings () const
 
FragmentSettingsgetSmallRingSystemSettings ()
 
const FragmentSettingsgetSmallRingSystemSettings () 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

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