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PoldiIndexKnownCompounds.h
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PoldiIndexKnownCompounds.h
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// Mantid Repository : https://github.com/mantidproject/mantid
//
// Copyright © 2014 ISIS Rutherford Appleton Laboratory UKRI,
// NScD Oak Ridge National Laboratory, European Spallation Source,
// Institut Laue - Langevin & CSNS, Institute of High Energy Physics, CAS
// SPDX - License - Identifier: GPL - 3.0 +
#pragma once
#include "MantidAPI/Algorithm.h"
#include "MantidSINQ/DllConfig.h"
#include "MantidSINQ/PoldiUtilities/PoldiPeakCollection.h"
namespace Mantid {
namespace Poldi {
/** IndexCandidatePair :
IndexCandidatePair is a small helper struct that holds a pointer
to a measured peak and a pointer to a candidate that may be a
suitable candidate for indexing. It also calculates a score
for this pair (see wiki for details).
*/
struct MANTID_SINQ_DLL IndexCandidatePair {
/// Default constructor
IndexCandidatePair() : observed(), candidate(), positionMatch(0.0), candidateCollectionIndex(0) {}
IndexCandidatePair(const PoldiPeak_sptr &measuredPeak, const PoldiPeak_sptr &candidatePeak, size_t index);
/// Comparison operator, position matches are compared.
bool operator<(const IndexCandidatePair &other) const { return positionMatch < other.positionMatch; }
PoldiPeak_sptr observed;
PoldiPeak_sptr candidate;
double positionMatch;
size_t candidateCollectionIndex;
};
/** PoldiIndexKnownCompounds :
Algorithm that assigns Miller indices to measured peaks using
reflections of known structures present in the sample.
@author Michael Wedel, Paul Scherrer Institut - SINQ
@date 23/09/2014
*/
class MANTID_SINQ_DLL PoldiIndexKnownCompounds : public API::Algorithm {
public:
virtual ~PoldiIndexKnownCompounds() = default;
const std::string name() const override;
int version() const override;
const std::string category() const override;
const std::string summary() const override;
std::map<std::string, std::string> validateInputs() override;
void setMeasuredPeaks(const PoldiPeakCollection_sptr &measuredPeaks);
void setExpectedPhases(const std::vector<PoldiPeakCollection_sptr> &expectedPhases);
void setExpectedPhaseNames(const std::vector<std::string> &phaseNames);
void initializeUnindexedPeaks();
void initializeIndexedPeaks(const std::vector<PoldiPeakCollection_sptr> &expectedPhases);
static double fwhmToSigma(double fwhm);
static double sigmaToFwhm(double sigma);
protected:
// Workspace and name-handling
std::vector<API::Workspace_sptr> getWorkspaces(const std::vector<std::string> &workspaceNames) const;
std::vector<PoldiPeakCollection_sptr> getPeakCollections(const std::vector<API::Workspace_sptr> &workspaces) const;
std::vector<std::string> getWorkspaceNames(const std::vector<API::Workspace_sptr> &workspaces) const;
// Input vector checks
std::vector<double> reshapeVector(const std::vector<double> &vector, size_t size) const;
std::vector<double> getContributions(size_t size) const;
std::vector<double> getNormalizedContributions(const std::vector<double> &contributions) const;
void scaleIntensityEstimates(const std::vector<PoldiPeakCollection_sptr> &peakCollections,
const std::vector<double> &normalizedContributions) const;
void scaleIntensityEstimates(const PoldiPeakCollection_sptr &peakCollection, double contribution) const;
void scaleToExperimentalValues(const std::vector<PoldiPeakCollection_sptr> &peakCollections,
const PoldiPeakCollection_sptr &measuredPeaks) const;
double getMaximumIntensity(const PoldiPeakCollection_sptr &peakCollection) const;
size_t getMaximumIntensityPeakIndex(const PoldiPeakCollection_sptr &peakCollection) const;
std::vector<double> getTolerances(size_t size) const;
void assignFwhmEstimates(const std::vector<PoldiPeakCollection_sptr> &peakCollections,
const std::vector<double> &tolerances) const;
void assignFwhmEstimates(const PoldiPeakCollection_sptr &peakCollection, double tolerance) const;
// Indexing algorithm
void indexPeaks(const PoldiPeakCollection_sptr &measured,
const std::vector<PoldiPeakCollection_sptr> &knownCompoundPeaks);
std::vector<IndexCandidatePair>
getAllIndexCandidatePairs(const PoldiPeakCollection_sptr &measured,
const std::vector<PoldiPeakCollection_sptr> &knownCompoundPeaks);
std::vector<IndexCandidatePair>
getIndexCandidatePairs(const PoldiPeak_sptr &peak,
const std::vector<PoldiPeakCollection_sptr> &candidateCollections) const;
bool isCandidate(const PoldiPeak_sptr &measuredPeak, const PoldiPeak_sptr &possibleCandidate) const;
void collectUnindexedPeak(const PoldiPeak_sptr &unindexedPeak);
void assignCandidates(const std::vector<IndexCandidatePair> &candidates);
bool inPeakSet(const std::set<PoldiPeak_sptr> &peakSet, const PoldiPeak_sptr &peak) const;
void assignPeakIndex(const IndexCandidatePair &candidate);
// Finalization
PoldiPeakCollection_sptr getIntensitySortedPeakCollection(const PoldiPeakCollection_sptr &peaks) const;
void assignCrystalStructureParameters(PoldiPeakCollection_sptr &indexedPeaks,
const PoldiPeakCollection_sptr &phasePeaks) const;
PoldiPeakCollection_sptr m_measuredPeaks;
std::vector<PoldiPeakCollection_sptr> m_expectedPhases;
std::vector<std::string> m_phaseNames;
PoldiPeakCollection_sptr m_unindexedPeaks;
std::vector<PoldiPeakCollection_sptr> m_indexedPeaks;
private:
void init() override;
void exec() override;
};
} // namespace Poldi
} // namespace Mantid