Chemical Data Processing Library C++ API - Version 1.1.1
Public Member Functions | Static Public Attributes | List of all members
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

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