Chemical Data Processing Library C++ API - Version 1.2.0
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CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived > Class Template Reference

Base for classes dedicated to the generation of coordinates that fulfill user-provided point distance (and volume) constraints [ASPE]. More...

#include <DGCoordinatesGenerator.hpp>

+ Inheritance diagram for CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >:

Classes

class  DistanceConstraint
 

Public Types

typedef DistanceConstraintList::iterator DistanceConstraintIterator
 
typedef DistanceConstraintList::const_iterator ConstDistanceConstraintIterator
 
typedef T ValueType
 

Public Member Functions

void clearDistanceConstraints ()
 
void addDistanceConstraint (std::size_t pt1_idx, std::size_t pt2_idx, const ValueType &lb, const ValueType &ub)
 
std::size_t getNumDistanceConstraints () const
 
const DistanceConstraint & getDistanceConstraint (std::size_t idx) const
 
DistanceConstraint & getDistanceConstraint (std::size_t idx)
 
void removeDistanceConstraint (std::size_t idx)
 
void removeDistanceConstraint (const DistanceConstraintIterator &it)
 
DistanceConstraintIterator getDistanceConstraintsBegin ()
 
DistanceConstraintIterator getDistanceConstraintsEnd ()
 
ConstDistanceConstraintIterator getDistanceConstraintsBegin () const
 
ConstDistanceConstraintIterator getDistanceConstraintsEnd () const
 
void setNumCycles (std::size_t num_cycles)
 
void setCycleStepCountFactor (double fact)
 
void setStartLearningRate (const ValueType &rate)
 
void setLearningRateDecrement (const ValueType &decr)
 
std::size_t getNumCycles () const
 
double getCycleStepCountFactor () const
 
const ValueType & getStartLearningRate () const
 
const ValueType & getLearningRateDecrement () const
 
void setRandomSeed (unsigned int seed)
 
template<typename CoordsArray >
void generate (std::size_t num_points, CoordsArray &coords)
 
template<typename CoordsArray >
ValueType getDistanceError (const CoordsArray &coords) const
 
void orderDistanceConstraints ()
 

Static Public Attributes

static constexpr std::size_t COORDS_DIM = Dim
 
static constexpr std::size_t DEF_NUM_CYCLES = 50
 
static constexpr double DEF_CYCLE_STEP_COUNT_FACTOR = 1.0
 
static constexpr ValueType DEF_START_LEARNING_RATE = 1
 
static constexpr ValueType DEF_LEARNING_RATE_DECREMENT = 0.95 / 50
 

Protected Member Functions

 DGCoordinatesGeneratorBase ()
 
 DGCoordinatesGeneratorBase (const DGCoordinatesGeneratorBase &gen)
 
 ~DGCoordinatesGeneratorBase ()
 
DGCoordinatesGeneratorBase & operator= (const DGCoordinatesGeneratorBase &gen)
 

Detailed Description

template<std::size_t Dim, typename T, typename Derived>
class CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >

Base for classes dedicated to the generation of coordinates that fulfill user-provided point distance (and volume) constraints [ASPE].

Member Typedef Documentation

◆ DistanceConstraintIterator

template<std::size_t Dim, typename T , typename Derived >
typedef DistanceConstraintList::iterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DistanceConstraintIterator

◆ ConstDistanceConstraintIterator

template<std::size_t Dim, typename T , typename Derived >
typedef DistanceConstraintList::const_iterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::ConstDistanceConstraintIterator

◆ ValueType

template<std::size_t Dim, typename T , typename Derived >
typedef T CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::ValueType

Constructor & Destructor Documentation

◆ DGCoordinatesGeneratorBase() [1/2]

template<std::size_t Dim, typename T , typename Derived >
CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DGCoordinatesGeneratorBase ( )
protected

◆ DGCoordinatesGeneratorBase() [2/2]

template<std::size_t Dim, typename T , typename Derived >
CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DGCoordinatesGeneratorBase ( const DGCoordinatesGeneratorBase< Dim, T, Derived > &  gen)
protected

◆ ~DGCoordinatesGeneratorBase()

template<std::size_t Dim, typename T , typename Derived >
CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::~DGCoordinatesGeneratorBase ( )
inlineprotected

Member Function Documentation

◆ clearDistanceConstraints()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::clearDistanceConstraints ( )

◆ addDistanceConstraint()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::addDistanceConstraint ( std::size_t  pt1_idx,
std::size_t  pt2_idx,
const ValueType &  lb,
const ValueType &  ub 
)

◆ getNumDistanceConstraints()

template<std::size_t Dim, typename T , typename Derived >
std::size_t CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getNumDistanceConstraints ( ) const

◆ getDistanceConstraint() [1/2]

template<std::size_t Dim, typename T , typename Derived >
const DistanceConstraint& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraint ( std::size_t  idx) const

◆ getDistanceConstraint() [2/2]

template<std::size_t Dim, typename T , typename Derived >
DistanceConstraint& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraint ( std::size_t  idx)

◆ removeDistanceConstraint() [1/2]

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::removeDistanceConstraint ( std::size_t  idx)

◆ removeDistanceConstraint() [2/2]

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::removeDistanceConstraint ( const DistanceConstraintIterator &  it)

◆ getDistanceConstraintsBegin() [1/2]

template<std::size_t Dim, typename T , typename Derived >
DistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsBegin ( )

◆ getDistanceConstraintsEnd() [1/2]

template<std::size_t Dim, typename T , typename Derived >
DistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsEnd ( )

◆ getDistanceConstraintsBegin() [2/2]

template<std::size_t Dim, typename T , typename Derived >
ConstDistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsBegin ( ) const

◆ getDistanceConstraintsEnd() [2/2]

template<std::size_t Dim, typename T , typename Derived >
ConstDistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsEnd ( ) const

◆ setNumCycles()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setNumCycles ( std::size_t  num_cycles)

◆ setCycleStepCountFactor()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setCycleStepCountFactor ( double  fact)

◆ setStartLearningRate()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setStartLearningRate ( const ValueType &  rate)

◆ setLearningRateDecrement()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setLearningRateDecrement ( const ValueType &  decr)

◆ getNumCycles()

template<std::size_t Dim, typename T , typename Derived >
std::size_t CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getNumCycles ( ) const

◆ getCycleStepCountFactor()

template<std::size_t Dim, typename T , typename Derived >
double CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getCycleStepCountFactor ( ) const

◆ getStartLearningRate()

template<std::size_t Dim, typename T , typename Derived >
const ValueType& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getStartLearningRate ( ) const

◆ getLearningRateDecrement()

template<std::size_t Dim, typename T , typename Derived >
const ValueType& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getLearningRateDecrement ( ) const

◆ setRandomSeed()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setRandomSeed ( unsigned int  seed)

◆ generate()

template<std::size_t Dim, typename T , typename Derived >
template<typename CoordsArray >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::generate ( std::size_t  num_points,
CoordsArray &  coords 
)

◆ getDistanceError()

template<std::size_t Dim, typename T , typename Derived >
template<typename CoordsArray >
ValueType CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceError ( const CoordsArray &  coords) const

◆ orderDistanceConstraints()

template<std::size_t Dim, typename T , typename Derived >
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::orderDistanceConstraints ( )

◆ operator=()

template<std::size_t Dim, typename T , typename Derived >
DGCoordinatesGeneratorBase& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::operator= ( const DGCoordinatesGeneratorBase< Dim, T, Derived > &  gen)
protected

Member Data Documentation

◆ COORDS_DIM

template<std::size_t Dim, typename T , typename Derived >
constexpr std::size_t CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::COORDS_DIM = Dim
staticconstexpr

◆ DEF_NUM_CYCLES

template<std::size_t Dim, typename T , typename Derived >
constexpr std::size_t CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DEF_NUM_CYCLES = 50
staticconstexpr

◆ DEF_CYCLE_STEP_COUNT_FACTOR

template<std::size_t Dim, typename T , typename Derived >
constexpr double CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DEF_CYCLE_STEP_COUNT_FACTOR = 1.0
staticconstexpr

◆ DEF_START_LEARNING_RATE

template<std::size_t Dim, typename T , typename Derived >
constexpr DGCoordinatesGeneratorBase< Dim, T, Derived >::ValueType CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DEF_START_LEARNING_RATE = 1
staticconstexpr

◆ DEF_LEARNING_RATE_DECREMENT

template<std::size_t Dim, typename T , typename Derived >
constexpr DGCoordinatesGeneratorBase< Dim, T, Derived >::ValueType CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DEF_LEARNING_RATE_DECREMENT = 0.95 / 50
staticconstexpr
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