예제 #1
0
 def generateLegacyXSDataISPyBStrategy(_xsDataResultCharacterisation, _xsDataISPyBScreeningOutputContainer):
     # Anomalus data
     bAnomalousData = False
     xsDataCollection = _xsDataResultCharacterisation.dataCollection
     if xsDataCollection is not None:
         xsDataDiffractionPlan = xsDataCollection.diffractionPlan
         if xsDataDiffractionPlan is not None:
             if xsDataDiffractionPlan.anomalousData is not None:
                 bAnomalousData = xsDataDiffractionPlan.getAnomalousData().getValue()
     # Use the existing xsDataISPyBScreeningStrategy in the _xsDataISPyBScreeningOutputContainer for the first sub wedge:
     if len(_xsDataISPyBScreeningOutputContainer.screeningStrategyContainer) > 0:
         xsDataISPyBScreeningStrategyContainerFirst = _xsDataISPyBScreeningOutputContainer.screeningStrategyContainer[0]
         xsDataISPyBScreeningStrategyFirst = xsDataISPyBScreeningStrategyContainerFirst.screeningStrategy
         # Strategy information
         bFirstStrategy = True
         xsDataResultStrategy = _xsDataResultCharacterisation.getStrategyResult()
         if (xsDataResultStrategy is not None):
             pyListXSDataCollectionPlan = xsDataResultStrategy.getCollectionPlan()
             if (pyListXSDataCollectionPlan is not None):
                 for xsDataCollectionPlan in pyListXSDataCollectionPlan:
                     iCollectionPlanNumber = xsDataCollectionPlan.getCollectionPlanNumber().getValue()
                     pyStrCollectionPlanComment = None
                     if (xsDataCollectionPlan.getComment() is not None):
                         pyStrCollectionPlanComment = xsDataCollectionPlan.getComment().getValue()
                     fCompleteness = None
                     fMultiplicity = None
                     fResolution = None
                     fRankingResolution = None
                     fTransmission = None
                     xsDataStrategySummary = xsDataCollectionPlan.getStrategySummary()
                     if (xsDataStrategySummary is not None):
                         if (xsDataStrategySummary.getCompleteness() is not None):
                             fCompleteness = xsDataStrategySummary.getCompleteness().getValue()
                         if (xsDataStrategySummary.getRedundancy() is not None):
                             fMultiplicity = xsDataStrategySummary.getRedundancy().getValue()
                         if (xsDataStrategySummary.getResolution() is not None):
                             fResolution = xsDataStrategySummary.getResolution().getValue()
                         if (xsDataStrategySummary.getRankingResolution() is not None):
                             fRankingResolution = xsDataStrategySummary.getRankingResolution().getValue()
                     xsDataCollectionStrategy = xsDataCollectionPlan.getCollectionStrategy()
                     if (xsDataCollectionStrategy is not None):
                         pyListXSDataSubWedge = xsDataCollectionStrategy.getSubWedge()
                         if (pyListXSDataSubWedge is not None):
                             for xsDataSubWedge in pyListXSDataSubWedge:
                                 iSubWedgeNumber = xsDataSubWedge.getSubWedgeNumber().getValue()
                                 if bFirstStrategy:
                                     xsDataISPyBScreeningStrategy = xsDataISPyBScreeningStrategyFirst
                                 else:
                                     xsDataISPyBScreeningStrategy = XSDataISPyBScreeningStrategy()
                                     xsDataISPyBScreeningStrategyContainer = XSDataISPyBScreeningStrategyContainer()
                                     xsDataISPyBScreeningStrategyContainer.screeningStrategy = xsDataISPyBScreeningStrategy
                                 fPhiStart = xsDataSubWedge.getExperimentalCondition().getGoniostat().getRotationAxisStart().getValue()
                                 fPhiEnd = xsDataSubWedge.getExperimentalCondition().getGoniostat().getRotationAxisEnd().getValue()
                                 fRotation = xsDataSubWedge.getExperimentalCondition().getGoniostat().getOscillationWidth().getValue()
                                 fExposureTime = xsDataSubWedge.getExperimentalCondition().getBeam().getExposureTime().getValue()
                                 fTransmission = None
                                 if xsDataSubWedge.experimentalCondition.beam.transmission:
                                     fTransmission = xsDataSubWedge.experimentalCondition.beam.transmission.value
                                 pyStrProgram = "BEST: Wedge no %d," % iCollectionPlanNumber
                                 if (pyStrCollectionPlanComment is not None):
                                     pyStrProgram += " ( %s )" % pyStrCollectionPlanComment
                                 pyStrProgram += " sub wedge no %d" % iSubWedgeNumber
                                 xsDataISPyBScreeningStrategy.setPhiStart(XSDataDouble(fPhiStart))
                                 xsDataISPyBScreeningStrategy.setPhiEnd(XSDataDouble(fPhiEnd))
                                 xsDataISPyBScreeningStrategy.setRotation(XSDataDouble(fRotation))
                                 xsDataISPyBScreeningStrategy.setExposureTime(XSDataDouble(fExposureTime))
                                 if fTransmission is not None:
                                     xsDataISPyBScreeningStrategy.transmission = XSDataDouble(fTransmission)
                                 if (fCompleteness is not None):
                                     xsDataISPyBScreeningStrategy.setCompleteness(XSDataDouble(fCompleteness))
                                 if (fMultiplicity is not None):
                                     xsDataISPyBScreeningStrategy.setMultiplicity(XSDataDouble(fMultiplicity))
                                 if (fResolution is not None):
                                     xsDataISPyBScreeningStrategy.setResolution(XSDataDouble(fResolution))
                                 if (fRankingResolution is not None):
                                     xsDataISPyBScreeningStrategy.setRankingResolution(XSDataDouble(fRankingResolution))
                                 if (bAnomalousData is not None):
                                     xsDataISPyBScreeningStrategy.setAnomalous(XSDataBoolean(bAnomalousData))
                                 else:
                                     xsDataISPyBScreeningStrategy.setAnomalous(XSDataBoolean(False))
                                 xsDataISPyBScreeningStrategy.setProgram(XSDataString(pyStrProgram))
                                 if bFirstStrategy:
                                     bFirstStrategy = False
                                 else:
                                     _xsDataISPyBScreeningOutputContainer.addScreeningStrategyContainer(xsDataISPyBScreeningStrategyContainer)
예제 #2
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 def generateLegacyXSDataISPyBStrategy(
         _xsDataResultCharacterisation,
         _xsDataISPyBScreeningOutputContainer):
     # Anomalus data
     bAnomalousData = False
     xsDataCollection = _xsDataResultCharacterisation.dataCollection
     if xsDataCollection is not None:
         xsDataDiffractionPlan = xsDataCollection.diffractionPlan
         if xsDataDiffractionPlan is not None:
             if xsDataDiffractionPlan.anomalousData is not None:
                 bAnomalousData = xsDataDiffractionPlan.getAnomalousData(
                 ).getValue()
     # Use the existing xsDataISPyBScreeningStrategy in the _xsDataISPyBScreeningOutputContainer for the first sub wedge:
     if len(_xsDataISPyBScreeningOutputContainer.screeningStrategyContainer
            ) > 0:
         xsDataISPyBScreeningStrategyContainerFirst = _xsDataISPyBScreeningOutputContainer.screeningStrategyContainer[
             0]
         xsDataISPyBScreeningStrategyFirst = xsDataISPyBScreeningStrategyContainerFirst.screeningStrategy
         # Strategy information
         bFirstStrategy = True
         xsDataResultStrategy = _xsDataResultCharacterisation.getStrategyResult(
         )
         if (xsDataResultStrategy is not None):
             pyListXSDataCollectionPlan = xsDataResultStrategy.getCollectionPlan(
             )
             if (pyListXSDataCollectionPlan is not None):
                 for xsDataCollectionPlan in pyListXSDataCollectionPlan:
                     iCollectionPlanNumber = xsDataCollectionPlan.getCollectionPlanNumber(
                     ).getValue()
                     pyStrCollectionPlanComment = None
                     if (xsDataCollectionPlan.getComment() is not None):
                         pyStrCollectionPlanComment = xsDataCollectionPlan.getComment(
                         ).getValue()
                     fCompleteness = None
                     fMultiplicity = None
                     fResolution = None
                     fRankingResolution = None
                     fTransmission = None
                     xsDataStrategySummary = xsDataCollectionPlan.getStrategySummary(
                     )
                     if (xsDataStrategySummary is not None):
                         if (xsDataStrategySummary.getCompleteness()
                                 is not None):
                             fCompleteness = xsDataStrategySummary.getCompleteness(
                             ).getValue()
                         if (xsDataStrategySummary.getRedundancy()
                                 is not None):
                             fMultiplicity = xsDataStrategySummary.getRedundancy(
                             ).getValue()
                         if (xsDataStrategySummary.getResolution()
                                 is not None):
                             fResolution = xsDataStrategySummary.getResolution(
                             ).getValue()
                         if (xsDataStrategySummary.getRankingResolution()
                                 is not None):
                             fRankingResolution = xsDataStrategySummary.getRankingResolution(
                             ).getValue()
                     xsDataCollectionStrategy = xsDataCollectionPlan.getCollectionStrategy(
                     )
                     if (xsDataCollectionStrategy is not None):
                         pyListXSDataSubWedge = xsDataCollectionStrategy.getSubWedge(
                         )
                         if (pyListXSDataSubWedge is not None):
                             for xsDataSubWedge in pyListXSDataSubWedge:
                                 iSubWedgeNumber = xsDataSubWedge.getSubWedgeNumber(
                                 ).getValue()
                                 if bFirstStrategy:
                                     xsDataISPyBScreeningStrategy = xsDataISPyBScreeningStrategyFirst
                                 else:
                                     xsDataISPyBScreeningStrategy = XSDataISPyBScreeningStrategy(
                                     )
                                     xsDataISPyBScreeningStrategyContainer = XSDataISPyBScreeningStrategyContainer(
                                     )
                                     xsDataISPyBScreeningStrategyContainer.screeningStrategy = xsDataISPyBScreeningStrategy
                                 fPhiStart = xsDataSubWedge.getExperimentalCondition(
                                 ).getGoniostat().getRotationAxisStart(
                                 ).getValue()
                                 fPhiEnd = xsDataSubWedge.getExperimentalCondition(
                                 ).getGoniostat().getRotationAxisEnd(
                                 ).getValue()
                                 fRotation = xsDataSubWedge.getExperimentalCondition(
                                 ).getGoniostat().getOscillationWidth(
                                 ).getValue()
                                 fExposureTime = xsDataSubWedge.getExperimentalCondition(
                                 ).getBeam().getExposureTime().getValue()
                                 fTransmission = None
                                 if xsDataSubWedge.experimentalCondition.beam.transmission:
                                     fTransmission = xsDataSubWedge.experimentalCondition.beam.transmission.value
                                 pyStrProgram = "BEST: Wedge no %d," % iCollectionPlanNumber
                                 if (pyStrCollectionPlanComment
                                         is not None):
                                     pyStrProgram += " ( %s )" % pyStrCollectionPlanComment
                                 pyStrProgram += " sub wedge no %d" % iSubWedgeNumber
                                 xsDataISPyBScreeningStrategy.setPhiStart(
                                     XSDataDouble(fPhiStart))
                                 xsDataISPyBScreeningStrategy.setPhiEnd(
                                     XSDataDouble(fPhiEnd))
                                 xsDataISPyBScreeningStrategy.setRotation(
                                     XSDataDouble(fRotation))
                                 xsDataISPyBScreeningStrategy.setExposureTime(
                                     XSDataDouble(fExposureTime))
                                 if fTransmission is not None:
                                     xsDataISPyBScreeningStrategy.transmission = XSDataDouble(
                                         fTransmission)
                                 if (fCompleteness is not None):
                                     xsDataISPyBScreeningStrategy.setCompleteness(
                                         XSDataDouble(fCompleteness))
                                 if (fMultiplicity is not None):
                                     xsDataISPyBScreeningStrategy.setMultiplicity(
                                         XSDataDouble(fMultiplicity))
                                 if (fResolution is not None):
                                     xsDataISPyBScreeningStrategy.setResolution(
                                         XSDataDouble(fResolution))
                                 if (fRankingResolution is not None):
                                     xsDataISPyBScreeningStrategy.setRankingResolution(
                                         XSDataDouble(fRankingResolution))
                                 if (bAnomalousData is not None):
                                     xsDataISPyBScreeningStrategy.setAnomalous(
                                         XSDataBoolean(bAnomalousData))
                                 else:
                                     xsDataISPyBScreeningStrategy.setAnomalous(
                                         XSDataBoolean(False))
                                 xsDataISPyBScreeningStrategy.setProgram(
                                     XSDataString(pyStrProgram))
                                 if bFirstStrategy:
                                     bFirstStrategy = False
                                 else:
                                     _xsDataISPyBScreeningOutputContainer.addScreeningStrategyContainer(
                                         xsDataISPyBScreeningStrategyContainer
                                     )
예제 #3
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    def generateXSDataISPyBScreeningOutputContainer(_xsDataResultCharacterisation, _strStatusMessage, _fKappa, _fPhi):
        xsDataISPyBScreeningOutput = XSDataISPyBScreeningOutput()
        xsDataISPyBScreeningOutput.program = XSDataString("EDNA MXv1")
        xsDataISPyBScreeningOutputLattice = None
        # Indexing information
        bSuccessfulIndexing = False
        xsDataIndexingResult = _xsDataResultCharacterisation.getIndexingResult()
        if (xsDataIndexingResult is not None):
            xsDataIndexingSolutionSelected = xsDataIndexingResult.getSelectedSolution()
            if (xsDataIndexingSolutionSelected is not None):
                xsDataISPyBScreeningOutputLattice = XSDataISPyBScreeningOutputLattice()
                bSuccessfulIndexing = True
                xsDataStatisticsIndexing = xsDataIndexingSolutionSelected.getStatistics()
                if (xsDataStatisticsIndexing is not None):
                    xsDataISPyBScreeningOutput.beamShiftX = xsDataStatisticsIndexing.beamPositionShiftX
                    xsDataISPyBScreeningOutput.beamShiftY = xsDataStatisticsIndexing.beamPositionShiftY
                    xsDataISPyBScreeningOutput.spotDeviationR = xsDataStatisticsIndexing.spotDeviationPositional
                    xsDataISPyBScreeningOutput.spotDeviationTheta = xsDataStatisticsIndexing.spotDeviationAngular
                    if ((xsDataStatisticsIndexing.spotsTotal is not None) and (xsDataStatisticsIndexing.spotsUsed is not None)):
                        iSpotsTotal = xsDataStatisticsIndexing.spotsTotal.value
                        iSpotsUsed = xsDataStatisticsIndexing.spotsUsed.value
                        xsDataISPyBScreeningOutput.numSpotsFound = xsDataStatisticsIndexing.spotsTotal
                        xsDataISPyBScreeningOutput.numSpotsUsed = xsDataStatisticsIndexing.spotsUsed
                        xsDataISPyBScreeningOutput.numSpotsRejected = XSDataInteger(iSpotsTotal - iSpotsUsed)
                xsDataCrystal = xsDataIndexingSolutionSelected.crystal
                xsDataISPyBScreeningOutput.mosaicityEstimated = XSDataBoolean(False)
                if (xsDataCrystal is not None):
                    if xsDataCrystal.mosaicity is not None:
                        xsDataISPyBScreeningOutput.mosaicity = xsDataCrystal.mosaicity
                        xsDataISPyBScreeningOutput.mosaicityEstimated = XSDataBoolean(True)
                    xsDataCell = xsDataCrystal.cell
                    if xsDataCell is not None:
                        xsDataISPyBScreeningOutputLattice.unitCell_a = xsDataCell.length_a
                        xsDataISPyBScreeningOutputLattice.unitCell_b = xsDataCell.length_b
                        xsDataISPyBScreeningOutputLattice.unitCell_c = xsDataCell.length_c
                        xsDataISPyBScreeningOutputLattice.unitCell_alpha = xsDataCell.angle_alpha
                        xsDataISPyBScreeningOutputLattice.unitCell_beta = xsDataCell.angle_beta
                        xsDataISPyBScreeningOutputLattice.unitCell_gamma = xsDataCell.angle_gamma
                    xsDataSpaceGroup = xsDataCrystal.spaceGroup
                    if xsDataSpaceGroup is not None:
                        xsDataISPyBScreeningOutputLattice.spaceGroup = xsDataSpaceGroup.name
        if (bSuccessfulIndexing):
            xsDataISPyBScreeningOutput.setIndexingSuccess(XSDataBoolean(True))
            if _strStatusMessage:
                xsDataISPyBScreeningOutput.setStatusDescription(XSDataString(_strStatusMessage))
            else:
                xsDataISPyBScreeningOutput.setStatusDescription(XSDataString("Indexing successful"))
        else:
            xsDataISPyBScreeningOutput.setIndexingSuccess(XSDataBoolean(False))
            if _strStatusMessage:
                xsDataISPyBScreeningOutput.setStatusDescription(XSDataString(_strStatusMessage))
            else:
                xsDataISPyBScreeningOutput.setStatusDescription(XSDataString("Indexing failed"))
            

        # Strategy information
        xsDataResultStrategy = _xsDataResultCharacterisation.strategyResult
        xsDataISPyBScreeningStrategyContainer = None
        xsDataISPyBScreeningStrategyWedgeContainer = None
        if xsDataResultStrategy is None:
            xsDataISPyBScreeningOutput.setStrategySuccess(XSDataBoolean(False))
        else:
            xsDataISPyBScreeningOutput.setStrategySuccess(XSDataBoolean(True))
            xsDataISPyBScreeningStrategyContainer = XSDataISPyBScreeningStrategyContainer()
            xsDataISPyBScreeningStrategy = XSDataISPyBScreeningStrategy()
            listXSDataCollectionPlan = xsDataResultStrategy.collectionPlan
            fTotalExposureTime = 0.0
            iTotalNumberOfImages = 0
            fTotalRotationRange = 0.0
            for xsDataCollectionPlan in listXSDataCollectionPlan:
                numberOfImagesWedge = None
                xsDataISPyBScreeningStrategyWedge = XSDataISPyBScreeningStrategyWedge()
                xsDataISPyBScreeningStrategyWedgeContainer = XSDataISPyBScreeningStrategyWedgeContainer()
                xsDataISPyBScreeningStrategyWedge.wedgeNumber = xsDataCollectionPlan.collectionPlanNumber
                fWavelength = _xsDataResultCharacterisation.dataCollection.subWedge[0].experimentalCondition.beam.wavelength.value
                xsDataISPyBScreeningStrategyWedge.wavelength = XSDataDouble(fWavelength)
                if _fKappa is not None:
                    xsDataISPyBScreeningStrategyWedge.kappa = XSDataDouble(_fKappa)
                if _fPhi is not None:
                    xsDataISPyBScreeningStrategyWedge.phi = XSDataDouble(_fPhi)                
                if (xsDataCollectionPlan.getComment() is not None):
                    strCollectionPlanComment = xsDataCollectionPlan.getComment().getValue()
                    xsDataISPyBScreeningStrategyWedge.comments = strCollectionPlanComment
                xsDataStrategySummary = xsDataCollectionPlan.strategySummary
                if xsDataStrategySummary is not None:
                    xsDataISPyBScreeningStrategyWedge.completeness = xsDataStrategySummary.completeness
                    xsDataISPyBScreeningStrategyWedge.resolution = xsDataStrategySummary.resolution
                    xsDataISPyBScreeningStrategyWedge.multiplicity = xsDataStrategySummary.redundancy
                    xsDataISPyBScreeningOutput.rankingResolution = xsDataStrategySummary.rankingResolution
                    if xsDataStrategySummary.totalExposureTime is not None:
                        fTotalExposureTime += xsDataStrategySummary.totalExposureTime.value
                xsDataCollectionStrategy = xsDataCollectionPlan.collectionStrategy
                if xsDataCollectionStrategy is not None:
                    for xsDataSubWedge in xsDataCollectionStrategy.subWedge:
                        numberOfImagesSubWedge = None
                        xsDataISPyBScreeningStrategySubWedge = XSDataISPyBScreeningStrategySubWedge()
                        xsDataISPyBScreeningStrategySubWedge.subWedgeNumber = xsDataSubWedge.subWedgeNumber
                        xsDataISPyBScreeningStrategySubWedge.axisStart = xsDataSubWedge.experimentalCondition.goniostat.rotationAxisStart
                        xsDataISPyBScreeningStrategySubWedge.axisEnd = xsDataSubWedge.experimentalCondition.goniostat.rotationAxisEnd
                        xsDataISPyBScreeningStrategySubWedge.oscillationRange = xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth
                        # Number of images
                        if  (xsDataSubWedge.experimentalCondition.goniostat.rotationAxisStart is not None) and \
                            (xsDataSubWedge.experimentalCondition.goniostat.rotationAxisEnd is not None) and \
                            (xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth is not None):
                            numberOfImagesSubWedge = int((xsDataSubWedge.experimentalCondition.goniostat.rotationAxisEnd.value - \
                                             xsDataSubWedge.experimentalCondition.goniostat.rotationAxisStart.value) / \
                                             xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth.value + 0.5) 
                            xsDataISPyBScreeningStrategySubWedge.numberOfImages = XSDataInteger(numberOfImagesSubWedge)
                            if numberOfImagesWedge is None:
                                numberOfImagesWedge = numberOfImagesSubWedge
                            else:
                                numberOfImagesWedge += numberOfImagesSubWedge
                            fTotalRotationRange += xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth.value * numberOfImagesSubWedge
                        xsDataISPyBScreeningStrategySubWedge.exposureTime = xsDataSubWedge.experimentalCondition.beam.exposureTime
                        xsDataISPyBScreeningStrategySubWedge.transmission = xsDataSubWedge.experimentalCondition.beam.transmission
                        xsDataISPyBScreeningStrategyWedgeContainer.addScreeningStrategySubWedge(xsDataISPyBScreeningStrategySubWedge)
                if numberOfImagesWedge is not None:
                    xsDataISPyBScreeningStrategyWedge.numberOfImages = XSDataInteger(numberOfImagesWedge)
                    iTotalNumberOfImages += numberOfImagesWedge
                xsDataISPyBScreeningStrategyWedgeContainer.screeningStrategyWedge = xsDataISPyBScreeningStrategyWedge
                xsDataISPyBScreeningStrategyContainer.addScreeningStrategyWedgeContainer(xsDataISPyBScreeningStrategyWedgeContainer)
            xsDataISPyBScreeningOutput.totalExposureTime = XSDataDouble(fTotalExposureTime)   
            xsDataISPyBScreeningOutput.totalNumberOfImages = XSDataInteger(iTotalNumberOfImages)
            xsDataISPyBScreeningOutput.totalRotationRange = XSDataDouble(fTotalRotationRange)
            xsDataISPyBScreeningStrategyContainer.screeningStrategy = xsDataISPyBScreeningStrategy
        # Assembly
        xsDataISPyBScreeningOutputContainer = XSDataISPyBScreeningOutputContainer()
        xsDataISPyBScreeningOutputContainer.screeningOutput = xsDataISPyBScreeningOutput
        if xsDataISPyBScreeningOutputLattice is not None:
            xsDataISPyBScreeningOutputContainer.addScreeningOutputLattice(xsDataISPyBScreeningOutputLattice)
        if xsDataISPyBScreeningStrategyContainer is not None:
            xsDataISPyBScreeningOutputContainer.addScreeningStrategyContainer(xsDataISPyBScreeningStrategyContainer)
        
        return xsDataISPyBScreeningOutputContainer
예제 #4
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    def generateXSDataISPyBScreeningOutputContainer(
            _xsDataResultCharacterisation, _strStatusMessage, _fKappa, _fPhi):
        xsDataISPyBScreeningOutput = XSDataISPyBScreeningOutput()
        xsDataISPyBScreeningOutput.program = XSDataString("EDNA MXv1")
        xsDataISPyBScreeningOutputLattice = None
        # Indexing information
        bSuccessfulIndexing = False
        xsDataIndexingResult = _xsDataResultCharacterisation.getIndexingResult(
        )
        if (xsDataIndexingResult is not None):
            xsDataIndexingSolutionSelected = xsDataIndexingResult.getSelectedSolution(
            )
            if (xsDataIndexingSolutionSelected is not None):
                xsDataISPyBScreeningOutputLattice = XSDataISPyBScreeningOutputLattice(
                )
                bSuccessfulIndexing = True
                xsDataStatisticsIndexing = xsDataIndexingSolutionSelected.getStatistics(
                )
                if (xsDataStatisticsIndexing is not None):
                    xsDataISPyBScreeningOutput.beamShiftX = xsDataStatisticsIndexing.beamPositionShiftX
                    xsDataISPyBScreeningOutput.beamShiftY = xsDataStatisticsIndexing.beamPositionShiftY
                    xsDataISPyBScreeningOutput.spotDeviationR = xsDataStatisticsIndexing.spotDeviationPositional
                    xsDataISPyBScreeningOutput.spotDeviationTheta = xsDataStatisticsIndexing.spotDeviationAngular
                    if ((xsDataStatisticsIndexing.spotsTotal is not None) and
                        (xsDataStatisticsIndexing.spotsUsed is not None)):
                        iSpotsTotal = xsDataStatisticsIndexing.spotsTotal.value
                        iSpotsUsed = xsDataStatisticsIndexing.spotsUsed.value
                        xsDataISPyBScreeningOutput.numSpotsFound = xsDataStatisticsIndexing.spotsTotal
                        xsDataISPyBScreeningOutput.numSpotsUsed = xsDataStatisticsIndexing.spotsUsed
                        xsDataISPyBScreeningOutput.numSpotsRejected = XSDataInteger(
                            iSpotsTotal - iSpotsUsed)
                xsDataCrystal = xsDataIndexingSolutionSelected.crystal
                xsDataISPyBScreeningOutput.mosaicityEstimated = XSDataBoolean(
                    False)
                if (xsDataCrystal is not None):
                    if xsDataCrystal.mosaicity is not None:
                        xsDataISPyBScreeningOutput.mosaicity = xsDataCrystal.mosaicity
                        xsDataISPyBScreeningOutput.mosaicityEstimated = XSDataBoolean(
                            True)
                    xsDataCell = xsDataCrystal.cell
                    if xsDataCell is not None:
                        xsDataISPyBScreeningOutputLattice.unitCell_a = xsDataCell.length_a
                        xsDataISPyBScreeningOutputLattice.unitCell_b = xsDataCell.length_b
                        xsDataISPyBScreeningOutputLattice.unitCell_c = xsDataCell.length_c
                        xsDataISPyBScreeningOutputLattice.unitCell_alpha = xsDataCell.angle_alpha
                        xsDataISPyBScreeningOutputLattice.unitCell_beta = xsDataCell.angle_beta
                        xsDataISPyBScreeningOutputLattice.unitCell_gamma = xsDataCell.angle_gamma
                    xsDataSpaceGroup = xsDataCrystal.spaceGroup
                    if xsDataSpaceGroup is not None:
                        xsDataISPyBScreeningOutputLattice.spaceGroup = xsDataSpaceGroup.name
        if (bSuccessfulIndexing):
            xsDataISPyBScreeningOutput.setIndexingSuccess(XSDataBoolean(True))
            if _strStatusMessage:
                xsDataISPyBScreeningOutput.setStatusDescription(
                    XSDataString(_strStatusMessage))
            else:
                xsDataISPyBScreeningOutput.setStatusDescription(
                    XSDataString("Indexing successful"))
        else:
            xsDataISPyBScreeningOutput.setIndexingSuccess(XSDataBoolean(False))
            if _strStatusMessage:
                xsDataISPyBScreeningOutput.setStatusDescription(
                    XSDataString(_strStatusMessage))
            else:
                xsDataISPyBScreeningOutput.setStatusDescription(
                    XSDataString("Indexing failed"))

        # Strategy information
        xsDataResultStrategy = _xsDataResultCharacterisation.strategyResult
        xsDataISPyBScreeningStrategyContainer = None
        xsDataISPyBScreeningStrategyWedgeContainer = None
        if xsDataResultStrategy is None:
            xsDataISPyBScreeningOutput.setStrategySuccess(XSDataBoolean(False))
        else:
            if xsDataResultStrategy.collectionPlan == []:
                xsDataISPyBScreeningOutput.setStrategySuccess(
                    XSDataBoolean(False))
            else:
                xsDataISPyBScreeningOutput.setStrategySuccess(
                    XSDataBoolean(True))
                xsDataISPyBScreeningStrategyContainer = XSDataISPyBScreeningStrategyContainer(
                )
                xsDataISPyBScreeningStrategy = XSDataISPyBScreeningStrategy()
                listXSDataCollectionPlan = xsDataResultStrategy.collectionPlan
                fTotalExposureTime = 0.0
                iTotalNumberOfImages = 0
                fTotalRotationRange = 0.0
                for xsDataCollectionPlan in listXSDataCollectionPlan:
                    numberOfImagesWedge = None
                    xsDataISPyBScreeningStrategyWedge = XSDataISPyBScreeningStrategyWedge(
                    )
                    xsDataISPyBScreeningStrategyWedgeContainer = XSDataISPyBScreeningStrategyWedgeContainer(
                    )
                    xsDataISPyBScreeningStrategyWedge.wedgeNumber = xsDataCollectionPlan.collectionPlanNumber
                    fWavelength = _xsDataResultCharacterisation.dataCollection.subWedge[
                        0].experimentalCondition.beam.wavelength.value
                    xsDataISPyBScreeningStrategyWedge.wavelength = XSDataDouble(
                        fWavelength)
                    if _fKappa is not None:
                        xsDataISPyBScreeningStrategyWedge.kappa = XSDataDouble(
                            _fKappa)
                    if _fPhi is not None:
                        xsDataISPyBScreeningStrategyWedge.phi = XSDataDouble(
                            _fPhi)
                    if (xsDataCollectionPlan.getComment() is not None):
                        strCollectionPlanComment = xsDataCollectionPlan.getComment(
                        ).getValue()
                        xsDataISPyBScreeningStrategyWedge.comments = strCollectionPlanComment
                    xsDataStrategySummary = xsDataCollectionPlan.strategySummary
                    if xsDataStrategySummary is not None:
                        xsDataISPyBScreeningStrategyWedge.completeness = xsDataStrategySummary.completeness
                        xsDataISPyBScreeningStrategyWedge.resolution = xsDataStrategySummary.resolution
                        xsDataISPyBScreeningStrategyWedge.multiplicity = xsDataStrategySummary.redundancy
                        xsDataISPyBScreeningOutput.rankingResolution = xsDataStrategySummary.rankingResolution
                        if xsDataStrategySummary.totalExposureTime is not None:
                            fTotalExposureTime += xsDataStrategySummary.totalExposureTime.value
                    xsDataCollectionStrategy = xsDataCollectionPlan.collectionStrategy
                    if xsDataCollectionStrategy is not None:
                        for xsDataSubWedge in xsDataCollectionStrategy.subWedge:
                            numberOfImagesSubWedge = None
                            xsDataISPyBScreeningStrategySubWedge = XSDataISPyBScreeningStrategySubWedge(
                            )
                            xsDataISPyBScreeningStrategySubWedge.subWedgeNumber = xsDataSubWedge.subWedgeNumber
                            xsDataISPyBScreeningStrategySubWedge.axisStart = xsDataSubWedge.experimentalCondition.goniostat.rotationAxisStart
                            xsDataISPyBScreeningStrategySubWedge.axisEnd = xsDataSubWedge.experimentalCondition.goniostat.rotationAxisEnd
                            xsDataISPyBScreeningStrategySubWedge.oscillationRange = xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth
                            # Number of images
                            if  (xsDataSubWedge.experimentalCondition.goniostat.rotationAxisStart is not None) and \
                                (xsDataSubWedge.experimentalCondition.goniostat.rotationAxisEnd is not None) and \
                                (xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth is not None):
                                numberOfImagesSubWedge = int((xsDataSubWedge.experimentalCondition.goniostat.rotationAxisEnd.value - \
                                                 xsDataSubWedge.experimentalCondition.goniostat.rotationAxisStart.value) / \
                                                 xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth.value + 0.5)
                                xsDataISPyBScreeningStrategySubWedge.numberOfImages = XSDataInteger(
                                    numberOfImagesSubWedge)
                                if numberOfImagesWedge is None:
                                    numberOfImagesWedge = numberOfImagesSubWedge
                                else:
                                    numberOfImagesWedge += numberOfImagesSubWedge
                                fTotalRotationRange += xsDataSubWedge.experimentalCondition.goniostat.oscillationWidth.value * numberOfImagesSubWedge
                            xsDataISPyBScreeningStrategySubWedge.exposureTime = xsDataSubWedge.experimentalCondition.beam.exposureTime
                            xsDataISPyBScreeningStrategySubWedge.transmission = xsDataSubWedge.experimentalCondition.beam.transmission
                            xsDataISPyBScreeningStrategyWedgeContainer.addScreeningStrategySubWedge(
                                xsDataISPyBScreeningStrategySubWedge)
                    if numberOfImagesWedge is not None:
                        xsDataISPyBScreeningStrategyWedge.numberOfImages = XSDataInteger(
                            numberOfImagesWedge)
                        iTotalNumberOfImages += numberOfImagesWedge
                    xsDataISPyBScreeningStrategyWedgeContainer.screeningStrategyWedge = xsDataISPyBScreeningStrategyWedge
                    xsDataISPyBScreeningStrategyContainer.addScreeningStrategyWedgeContainer(
                        xsDataISPyBScreeningStrategyWedgeContainer)
                xsDataISPyBScreeningOutput.totalExposureTime = XSDataDouble(
                    fTotalExposureTime)
                xsDataISPyBScreeningOutput.totalNumberOfImages = XSDataInteger(
                    iTotalNumberOfImages)
                xsDataISPyBScreeningOutput.totalRotationRange = XSDataDouble(
                    fTotalRotationRange)
                xsDataISPyBScreeningStrategyContainer.screeningStrategy = xsDataISPyBScreeningStrategy
        # Assembly
        xsDataISPyBScreeningOutputContainer = XSDataISPyBScreeningOutputContainer(
        )
        xsDataISPyBScreeningOutputContainer.screeningOutput = xsDataISPyBScreeningOutput
        if xsDataISPyBScreeningOutputLattice is not None:
            xsDataISPyBScreeningOutputContainer.addScreeningOutputLattice(
                xsDataISPyBScreeningOutputLattice)
        if xsDataISPyBScreeningStrategyContainer is not None:
            xsDataISPyBScreeningOutputContainer.addScreeningStrategyContainer(
                xsDataISPyBScreeningStrategyContainer)

        return xsDataISPyBScreeningOutputContainer