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Mantid
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This class computes all possible unique reflections within the specified d-limits, given a certain unit cell, lattice centering and point group. More...
#include <PeakStatisticsTools.h>
Public Member Functions | |
| void | addObservations (const std::vector< DataObjects::Peak > &peaks) |
| Assigns the supplied peaks to the proper UniqueReflection. More... | |
| size_t | getObservedReflectionCount () const |
| Number of observed reflections. More... | |
| size_t | getObservedUniqueReflectionCount (size_t moreThan=0) const |
| Number of unique reflections that have more observations than the supplied number (default is 0 - gives number of ). More... | |
| UniqueReflection | getReflection (const Kernel::V3D &hkl) const |
| Returns a copy of the UniqueReflection with the supplied HKL. More... | |
| const std::map< Kernel::V3D, UniqueReflection > & | getReflections () const |
| Returns the internally stored reflection map. More... | |
| size_t | getUniqueReflectionCount () const |
| Total number of unique reflections (theoretically possible). More... | |
| std::vector< Kernel::V3D > | getUnobservedUniqueReflections () const |
| List of unobserved unique reflections in resolution range. More... | |
| UniqueReflectionCollection (const Geometry::UnitCell &cell, const std::pair< double, double > &dLimits, Geometry::PointGroup_sptr pointGroup, const Geometry::ReflectionCondition_sptr ¢ering) | |
| UniqueReflectionCollection::UniqueReflectionCollection. More... | |
| ~UniqueReflectionCollection ()=default | |
Protected Member Functions | |
| UniqueReflectionCollection (const std::map< Kernel::V3D, UniqueReflection > &reflections, const Geometry::PointGroup_sptr &pointGroup) | |
| Alternative constructor for testing purposes, no validation is performed. More... | |
Private Attributes | |
| Geometry::PointGroup_sptr | m_pointgroup |
| std::map< Kernel::V3D, UniqueReflection > | m_reflections |
This class computes all possible unique reflections within the specified d-limits, given a certain unit cell, lattice centering and point group.
The cost of this computation depends directly on the size of the unit cell (larger cells result in more reflections) and to some extent also on the symmetry (higher symmetry results in more matrix operations).
After adding observations using addObservations, various reflection- counts can be obtained, for example to calculate redundancy or completeness of the observations.
Definition at line 70 of file PeakStatisticsTools.h.
| Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::UniqueReflectionCollection | ( | const Geometry::UnitCell & | cell, |
| const std::pair< double, double > & | dLimits, | ||
| Geometry::PointGroup_sptr | pointGroup, | ||
| const Geometry::ReflectionCondition_sptr & | centering | ||
| ) |
UniqueReflectionCollection::UniqueReflectionCollection.
Takes the supplied parameters to calculate theoretically possible unique reflections and stores a UniqueReflection for each of those internally.
| cell | :: UnitCell of the sample. |
| dLimits | :: Resolution limits for the generated reflections. |
| pointGroup | :: Point group of the sample. |
| centering | :: Lattice centering. |
Definition at line 113 of file PeakStatisticsTools.cpp.
References m_pointgroup, and m_reflections.
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default |
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inlineprotected |
Alternative constructor for testing purposes, no validation is performed.
Definition at line 90 of file PeakStatisticsTools.h.
| void Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::addObservations | ( | const std::vector< DataObjects::Peak > & | peaks | ) |
Assigns the supplied peaks to the proper UniqueReflection.
Peaks for which the reflection family can not be found are ignored.
Definition at line 133 of file PeakStatisticsTools.cpp.
References m_pointgroup, m_reflections, and Mantid::Kernel::V3D::round().
Referenced by Mantid::Crystal::CountReflections::exec(), and Mantid::Crystal::SortHKL::getUniqueReflections().
| size_t Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::getObservedReflectionCount | ( | ) | const |
Number of observed reflections.
Definition at line 178 of file PeakStatisticsTools.cpp.
References m_reflections.
Referenced by Mantid::Crystal::CountReflections::exec(), and Mantid::Crystal::PeakStatisticsTools::PeaksStatistics::PeaksStatistics().
| size_t Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::getObservedUniqueReflectionCount | ( | size_t | moreThan = 0 | ) | const |
Number of unique reflections that have more observations than the supplied number (default is 0 - gives number of ).
Definition at line 157 of file PeakStatisticsTools.cpp.
References m_reflections.
Referenced by Mantid::Crystal::CountReflections::exec().
| UniqueReflection Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::getReflection | ( | const Kernel::V3D & | hkl | ) | const |
Returns a copy of the UniqueReflection with the supplied HKL.
Raises an exception if the reflection is not found.
Definition at line 148 of file PeakStatisticsTools.cpp.
References m_pointgroup, and m_reflections.
| const std::map< V3D, UniqueReflection > & Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::getReflections | ( | ) | const |
Returns the internally stored reflection map.
May disappear or change if implementation changes.
Definition at line 187 of file PeakStatisticsTools.cpp.
References m_reflections.
Referenced by Mantid::Crystal::SortHKL::exec(), and Mantid::Crystal::PeakStatisticsTools::PeaksStatistics::PeaksStatistics().
| size_t Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::getUniqueReflectionCount | ( | ) | const |
Total number of unique reflections (theoretically possible).
Definition at line 153 of file PeakStatisticsTools.cpp.
References m_reflections.
Referenced by Mantid::Crystal::CountReflections::exec().
| std::vector< V3D > Mantid::Crystal::PeakStatisticsTools::UniqueReflectionCollection::getUnobservedUniqueReflections | ( | ) | const |
List of unobserved unique reflections in resolution range.
Definition at line 164 of file PeakStatisticsTools.cpp.
References m_reflections.
Referenced by Mantid::Crystal::CountReflections::getPeaksWorkspace().
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private |
Definition at line 96 of file PeakStatisticsTools.h.
Referenced by addObservations(), getReflection(), and UniqueReflectionCollection().
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private |
Definition at line 95 of file PeakStatisticsTools.h.
Referenced by addObservations(), getObservedReflectionCount(), getObservedUniqueReflectionCount(), getReflection(), getReflections(), getUniqueReflectionCount(), getUnobservedUniqueReflections(), and UniqueReflectionCollection().
1.9.5