Chemical Data Processing Library C++ API - Version 1.1.1
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CDPL::Util::DGCoordinatesGenerator< 3, T > Class Template Reference

Specialized implementation for the generation of 3D coordinates that fulfill user-provided point distance and volume constraints [ASPE]. More...

#include <DGCoordinatesGenerator.hpp>

+ Inheritance diagram for CDPL::Util::DGCoordinatesGenerator< 3, T >:

Classes

class  VolumeConstraint
 

Public Types

typedef BaseType::ValueType ValueType
 
typedef VolumeConstraintList::iterator VolumeConstraintIterator
 
typedef VolumeConstraintList::const_iterator ConstVolumeConstraintIterator
 
- Public Types inherited from CDPL::Util::DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >
typedef DistanceConstraintList::iterator DistanceConstraintIterator
 
typedef DistanceConstraintList::const_iterator ConstDistanceConstraintIterator
 
typedef T ValueType
 

Public Member Functions

void clearVolumeConstraints ()
 
void addVolumeConstraint (std::size_t pt1_idx, std::size_t pt2_idx, std::size_t pt3_idx, std::size_t pt4_idx, const ValueType &lb, const ValueType &ub)
 
std::size_t getNumVolumeConstraints () const
 
const VolumeConstraint & getVolumeConstraint (std::size_t idx) const
 
VolumeConstraint & getVolumeConstraint (std::size_t idx)
 
void removeVolumeConstraint (std::size_t idx)
 
void removeVolumeConstraint (const VolumeConstraintIterator &it)
 
VolumeConstraintIterator getVolumeConstraintsBegin ()
 
VolumeConstraintIterator getVolumeConstraintsEnd ()
 
ConstVolumeConstraintIterator getVolumeConstraintsBegin () const
 
ConstVolumeConstraintIterator getVolumeConstraintsEnd () const
 
template<typename CoordsArray >
ValueType getVolumeError (const CoordsArray &coords) const
 
- Public Member Functions inherited from CDPL::Util::DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >
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 ()
 
ConstDistanceConstraintIterator getDistanceConstraintsBegin () const
 
DistanceConstraintIterator getDistanceConstraintsEnd ()
 
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)
 
void generate (std::size_t num_points, CoordsArray &coords)
 
ValueType getDistanceError (const CoordsArray &coords) const
 
void orderDistanceConstraints ()
 

Friends

class DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >
 

Additional Inherited Members

- Static Public Attributes inherited from CDPL::Util::DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >
static constexpr std::size_t COORDS_DIM
 
static constexpr std::size_t DEF_NUM_CYCLES
 
static constexpr double DEF_CYCLE_STEP_COUNT_FACTOR
 
static constexpr ValueType DEF_START_LEARNING_RATE
 
static constexpr ValueType DEF_LEARNING_RATE_DECREMENT
 
- Protected Member Functions inherited from CDPL::Util::DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >
 DGCoordinatesGeneratorBase ()
 
 DGCoordinatesGeneratorBase (const DGCoordinatesGeneratorBase &gen)
 
 ~DGCoordinatesGeneratorBase ()
 
DGCoordinatesGeneratorBase & operator= (const DGCoordinatesGeneratorBase &gen)
 

Detailed Description

template<typename T>
class CDPL::Util::DGCoordinatesGenerator< 3, T >

Specialized implementation for the generation of 3D coordinates that fulfill user-provided point distance and volume constraints [ASPE].

Member Typedef Documentation

◆ ValueType

template<typename T >
typedef BaseType::ValueType CDPL::Util::DGCoordinatesGenerator< 3, T >::ValueType

◆ VolumeConstraintIterator

template<typename T >
typedef VolumeConstraintList::iterator CDPL::Util::DGCoordinatesGenerator< 3, T >::VolumeConstraintIterator

◆ ConstVolumeConstraintIterator

template<typename T >
typedef VolumeConstraintList::const_iterator CDPL::Util::DGCoordinatesGenerator< 3, T >::ConstVolumeConstraintIterator

Member Function Documentation

◆ clearVolumeConstraints()

template<typename T >
void CDPL::Util::DGCoordinatesGenerator< 3, T >::clearVolumeConstraints ( )

◆ addVolumeConstraint()

template<typename T >
void CDPL::Util::DGCoordinatesGenerator< 3, T >::addVolumeConstraint ( std::size_t  pt1_idx,
std::size_t  pt2_idx,
std::size_t  pt3_idx,
std::size_t  pt4_idx,
const ValueType &  lb,
const ValueType &  ub 
)

◆ getNumVolumeConstraints()

template<typename T >
std::size_t CDPL::Util::DGCoordinatesGenerator< 3, T >::getNumVolumeConstraints ( ) const

◆ getVolumeConstraint() [1/2]

template<typename T >
const VolumeConstraint& CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraint ( std::size_t  idx) const

◆ getVolumeConstraint() [2/2]

template<typename T >
VolumeConstraint& CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraint ( std::size_t  idx)

◆ removeVolumeConstraint() [1/2]

template<typename T >
void CDPL::Util::DGCoordinatesGenerator< 3, T >::removeVolumeConstraint ( std::size_t  idx)

◆ removeVolumeConstraint() [2/2]

template<typename T >
void CDPL::Util::DGCoordinatesGenerator< 3, T >::removeVolumeConstraint ( const VolumeConstraintIterator &  it)

◆ getVolumeConstraintsBegin() [1/2]

template<typename T >
VolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsBegin ( )

◆ getVolumeConstraintsEnd() [1/2]

template<typename T >
VolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsEnd ( )

◆ getVolumeConstraintsBegin() [2/2]

template<typename T >
ConstVolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsBegin ( ) const

◆ getVolumeConstraintsEnd() [2/2]

template<typename T >
ConstVolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsEnd ( ) const

◆ getVolumeError()

template<typename T >
template<typename CoordsArray >
ValueType CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeError ( const CoordsArray &  coords) const

Friends And Related Function Documentation

◆ DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >

template<typename T >
friend class DGCoordinatesGeneratorBase< 3, T, DGCoordinatesGenerator< 3, T > >
friend
The documentation for this class was generated from the following file:
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