Chemical Data Processing Library C++ API - Version 1.1.1
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Specialized implementation for the generation of 3D coordinates that fulfill user-provided point distance and volume constraints [ASPE]. More...
#include <DGCoordinatesGenerator.hpp>
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 |
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) |
Specialized implementation for the generation of 3D coordinates that fulfill user-provided point distance and volume constraints [ASPE].
typedef BaseType::ValueType CDPL::Util::DGCoordinatesGenerator< 3, T >::ValueType |
typedef VolumeConstraintList::iterator CDPL::Util::DGCoordinatesGenerator< 3, T >::VolumeConstraintIterator |
typedef VolumeConstraintList::const_iterator CDPL::Util::DGCoordinatesGenerator< 3, T >::ConstVolumeConstraintIterator |
void CDPL::Util::DGCoordinatesGenerator< 3, T >::clearVolumeConstraints | ( | ) |
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 | ||
) |
std::size_t CDPL::Util::DGCoordinatesGenerator< 3, T >::getNumVolumeConstraints | ( | ) | const |
const VolumeConstraint& CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraint | ( | std::size_t | idx | ) | const |
VolumeConstraint& CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraint | ( | std::size_t | idx | ) |
void CDPL::Util::DGCoordinatesGenerator< 3, T >::removeVolumeConstraint | ( | std::size_t | idx | ) |
void CDPL::Util::DGCoordinatesGenerator< 3, T >::removeVolumeConstraint | ( | const VolumeConstraintIterator & | it | ) |
VolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsBegin | ( | ) |
VolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsEnd | ( | ) |
ConstVolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsBegin | ( | ) | const |
ConstVolumeConstraintIterator CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeConstraintsEnd | ( | ) | const |
ValueType CDPL::Util::DGCoordinatesGenerator< 3, T >::getVolumeError | ( | const CoordsArray & | coords | ) | const |
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