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)
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
)
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
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