Chemical Data Processing Library C++ API - Version 1.1.1
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Base for classes dedicated to the generation of coordinates that fulfill user-provided point distance (and volume) constraints [ASPE]. More...
#include <DGCoordinatesGenerator.hpp>
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class | DistanceConstraint |
Public Types | |
typedef DistanceConstraintList::iterator | DistanceConstraintIterator |
typedef DistanceConstraintList::const_iterator | ConstDistanceConstraintIterator |
typedef T | ValueType |
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) |
Base for classes dedicated to the generation of coordinates that fulfill user-provided point distance (and volume) constraints [ASPE].
typedef DistanceConstraintList::iterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::DistanceConstraintIterator |
typedef DistanceConstraintList::const_iterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::ConstDistanceConstraintIterator |
typedef T CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::ValueType |
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void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::clearDistanceConstraints | ( | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::addDistanceConstraint | ( | std::size_t | pt1_idx, |
std::size_t | pt2_idx, | ||
const ValueType & | lb, | ||
const ValueType & | ub | ||
) |
std::size_t CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getNumDistanceConstraints | ( | ) | const |
const DistanceConstraint& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraint | ( | std::size_t | idx | ) | const |
DistanceConstraint& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraint | ( | std::size_t | idx | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::removeDistanceConstraint | ( | std::size_t | idx | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::removeDistanceConstraint | ( | const DistanceConstraintIterator & | it | ) |
DistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsBegin | ( | ) |
DistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsEnd | ( | ) |
ConstDistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsBegin | ( | ) | const |
ConstDistanceConstraintIterator CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceConstraintsEnd | ( | ) | const |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setNumCycles | ( | std::size_t | num_cycles | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setCycleStepCountFactor | ( | double | fact | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setStartLearningRate | ( | const ValueType & | rate | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setLearningRateDecrement | ( | const ValueType & | decr | ) |
std::size_t CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getNumCycles | ( | ) | const |
double CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getCycleStepCountFactor | ( | ) | const |
const ValueType& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getStartLearningRate | ( | ) | const |
const ValueType& CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getLearningRateDecrement | ( | ) | const |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::setRandomSeed | ( | unsigned int | seed | ) |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::generate | ( | std::size_t | num_points, |
CoordsArray & | coords | ||
) |
ValueType CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::getDistanceError | ( | const CoordsArray & | coords | ) | const |
void CDPL::Util::DGCoordinatesGeneratorBase< Dim, T, Derived >::orderDistanceConstraints | ( | ) |
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