def copyStrategyToNewOrientation(_xsDataResultStrategy, _fOmega, _fKappa, _fPhi, _strategy = "COPIED"):
'''
_xsDataResultStrategy: the strategy results in which the orientation should be changed
omega,kappa,phi: the new orientation
result:
suggestedStrategy(XSDataResultStrategy): the strategy in which the orientation is changed
'''
#we suggest the currently calculated strategy
EDFactoryPluginStatic.loadModule("XSDataMXv1")
from XSDataMXv1 import XSDataResultStrategy
suggestedStrategy = XSDataResultStrategy.parseString(_xsDataResultStrategy.marshal())
#and we have to add the actual orientation
EDFactoryPluginStatic.loadModule("EDHandlerXSDataCommon")
from EDHandlerXSDataCommon import EDHandlerXSDataCommon
for dcplan in suggestedStrategy.getCollectionPlan():
dcplan.setComment(EDHandlerXSDataCommon.replaceElements(dcplan.getComment(), "OMEGA=", str(_fOmega)))
dcplan.setComment(EDHandlerXSDataCommon.replaceElements(dcplan.getComment(), "KAPPA=", str(_fKappa)))
dcplan.setComment(EDHandlerXSDataCommon.replaceElements(dcplan.getComment(), "PHI=", str(_fPhi)))
dcplan.setComment(EDHandlerXSDataCommon.replaceElements(dcplan.getComment(), "STRATEGY=", str(_strategy)))
return suggestedStrategy
def generateXSDataISPyBScreeningOutputContainer(_xsDataInputControlISPyB, _strStatusMessage=None):
"""
"""
EDFactoryPluginStatic.loadModule("XSDataISPyBv1_2")
from XSDataISPyBv1_2 import XSDataISPyBScreeningOutputContainer
from XSDataISPyBv1_2 import XSDataISPyBScreeningOutput
from XSDataISPyBv1_2 import XSDataISPyBScreeningOutputLattice
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategyContainer
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategyWedgeContainer
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategy
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategyWedge
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategySubWedge
from XSDataISPyBv1_2 import XSDataDouble
from XSDataISPyBv1_2 import XSDataInteger
from XSDataISPyBv1_2 import XSDataBoolean
from XSDataISPyBv1_2 import XSDataString
import math
EDFactoryPluginStatic.loadModule("EDHandlerXSDataCommon") # Needed for getting kappa and phi
from EDHandlerXSDataCommon import EDHandlerXSDataCommon #
xsDataISPyBScreeningOutputContainer = XSDataISPyBScreeningOutputContainer()
xsDataISPyBScreeningOutput = XSDataISPyBScreeningOutput()
xsDataISPyBScreeningOutputContainer.setScreeningOutput(xsDataISPyBScreeningOutput)
xsDataResultCharacterisationv2_0 = _xsDataInputControlISPyB.getCharacterisationResult()
xsDataResultCharacterisation = xsDataResultCharacterisationv2_0.getMxv1ResultCharacterisation()
xsDataResultStrategySuggested = xsDataResultCharacterisationv2_0.getSuggestedStrategy()
# Determine whether anomalous data:
bAnomalousData = None
#xsDataCollection = xsDataResultCharacterisation.getDataCollection()
xsDataCollection = EDHandlerXSDataISPyBv2_0.getDataCollectionFromSuggestedStrategy(xsDataResultCharacterisationv2_0)
if (xsDataCollection is not None):
xsDataDiffractionPlan = xsDataCollection.getDiffractionPlan()
if (xsDataDiffractionPlan is not None):
if (xsDataDiffractionPlan.getAnomalousData() is not None):
bAnomalousData = xsDataDiffractionPlan.getAnomalousData().getValue()
# Indexing information (populate xsDataISPyBScreeningOutputContainer, xsDataIPSyBScreeningOutput and xsDataISPyBScreeningOutputLattice)
bSuccessfulIndexing = False
xsDataIndexingResult = xsDataResultCharacterisation.getIndexingResult()
if (xsDataIndexingResult is not None):
xsDataIndexingSolutionSelected = xsDataIndexingResult.getSelectedSolution()
if (xsDataIndexingSolutionSelected is not None):
bSuccessfulIndexing = True
xsDataStatisticsIndexing = xsDataIndexingSolutionSelected.getStatistics()
if (xsDataStatisticsIndexing is not None):
fBeamPositionShiftX = xsDataStatisticsIndexing.getBeamPositionShiftX().getValue()
fBeamPositionShiftY = xsDataStatisticsIndexing.getBeamPositionShiftY().getValue()
xsDataISPyBScreeningOutput.setBeamShiftX(XSDataDouble(fBeamPositionShiftX))
xsDataISPyBScreeningOutput.setBeamShiftY(XSDataDouble(fBeamPositionShiftY))
fSpotDeviationAngular = xsDataStatisticsIndexing.getSpotDeviationAngular().getValue()
fSpotDeviationPositional = xsDataStatisticsIndexing.getSpotDeviationPositional().getValue()
xsDataISPyBScreeningOutput.setSpotDeviationR(XSDataDouble(fSpotDeviationPositional))
xsDataISPyBScreeningOutput.setSpotDeviationTheta(XSDataDouble(fSpotDeviationAngular))
if ((xsDataStatisticsIndexing.getSpotsTotal() is not None) and (xsDataStatisticsIndexing.getSpotsUsed is not None)):
iSpotsTotal = xsDataStatisticsIndexing.getSpotsTotal().getValue()
iSpotsUsed = xsDataStatisticsIndexing.getSpotsUsed().getValue()
xsDataISPyBScreeningOutput.setNumSpotsFound(XSDataInteger(iSpotsTotal))
xsDataISPyBScreeningOutput.setNumSpotsUsed(XSDataInteger(iSpotsUsed))
xsDataISPyBScreeningOutput.setNumSpotsRejected(XSDataInteger(iSpotsTotal - iSpotsUsed))
xsDataCrystal = xsDataIndexingSolutionSelected.getCrystal()
xsDataISPyBScreeningOutput.setMosaicityEstimated(XSDataBoolean(False))
if (xsDataCrystal is not None):
if (xsDataCrystal.getMosaicity() is not None):
fMosaicity = xsDataCrystal.getMosaicity().getValue()
xsDataISPyBScreeningOutput.setMosaicity(XSDataDouble(fMosaicity))
xsDataISPyBScreeningOutput.setMosaicityEstimated(XSDataBoolean(True))
xsDataCell = xsDataCrystal.getCell()
if (xsDataCell is not None):
fLength_a = xsDataCell.getLength_a().getValue()
fLength_b = xsDataCell.getLength_b().getValue()
fLength_c = xsDataCell.getLength_c().getValue()
fAngle_alpha = xsDataCell.getAngle_alpha().getValue()
fAngle_beta = xsDataCell.getAngle_beta().getValue()
fAngle_gamma = xsDataCell.getAngle_gamma().getValue()
xsDataISPyBScreeningOutputLattice = XSDataISPyBScreeningOutputLattice()
xsDataISPyBScreeningOutputContainer.getScreeningOutputLattice().append(xsDataISPyBScreeningOutputLattice)
xsDataISPyBScreeningOutputLattice.setUnitCell_a(XSDataDouble(fLength_a))
xsDataISPyBScreeningOutputLattice.setUnitCell_b(XSDataDouble(fLength_b))
xsDataISPyBScreeningOutputLattice.setUnitCell_c(XSDataDouble(fLength_c))
xsDataISPyBScreeningOutputLattice.setUnitCell_alpha(XSDataDouble(fAngle_alpha))
xsDataISPyBScreeningOutputLattice.setUnitCell_beta(XSDataDouble(fAngle_beta))
xsDataISPyBScreeningOutputLattice.setUnitCell_gamma(XSDataDouble(fAngle_gamma))
xsDataSpaceGroup = xsDataCrystal.getSpaceGroup()
if (xsDataSpaceGroup is not None):
pyStrSpaceGroupName = xsDataSpaceGroup.getName().getValue()
xsDataISPyBScreeningOutputLattice.setSpaceGroup(XSDataString(pyStrSpaceGroupName))
if (bSuccessfulIndexing):
if _strStatusMessage == None:
xsDataISPyBScreeningOutput.setStatusDescription(XSDataString("Indexing successful"))
else:
xsDataISPyBScreeningOutput.setStatusDescription(XSDataString(_strStatusMessage))
xsDataISPyBScreeningOutput.setScreeningSuccess(XSDataBoolean(True))
else:
if _strStatusMessage == None:
xsDataISPyBScreeningOutput.setStatusDescription(XSDataString("Indexing failed"))
else:
xsDataISPyBScreeningOutput.setStatusDescription(XSDataString(_strStatusMessage))
xsDataISPyBScreeningOutput.setScreeningSuccess(XSDataBoolean(False))
# Strategy information (populate xsDataISPyBScreeningStrategyContainer, xsDataISPyBScreeningStrategyWedge, xsDataISPyBScreeningStrategySubWedge)
xsDataResultStrategy = xsDataResultStrategySuggested # xsDataResultCharacterisation.getStrategyResult()
xsDataISPyBScreeningStrategyContainer = XSDataISPyBScreeningStrategyContainer()
xsDataISPyBScreeningStrategy = XSDataISPyBScreeningStrategy()
xsDataISPyBScreeningStrategyContainer.setScreeningStrategy(xsDataISPyBScreeningStrategy)
xsDataISPyBScreeningOutputContainer.getScreeningStrategyContainer().append(xsDataISPyBScreeningStrategyContainer)
fAccumulatedExposureTime = 0.0
if (bAnomalousData is not None):
xsDataISPyBScreeningStrategy.setAnomalous(XSDataBoolean(bAnomalousData))
else:
xsDataISPyBScreeningStrategy.setAnomalous(XSDataBoolean(False))
xsDataISPyBScreeningStrategy.setProgram(XSDataString("STAC"))
if (xsDataResultStrategy is not None):
lXSDataCollectionPlan = xsDataResultStrategy.getCollectionPlan()
if (lXSDataCollectionPlan is not None):
for xsDataCollectionPlan in lXSDataCollectionPlan:
iCollectionPlanNumber = xsDataCollectionPlan.getCollectionPlanNumber().getValue()
#strCollectionPlanComment = None
#if (xsDataCollectionPlan.getComment() is not None):
# strCollectionPlanComment = xsDataCollectionPlan.getComment().getValue()
fCompleteness = None
fMultiplicity = None
fResolution = None
fRankingResolution = None
fTransmission = None
iWedgeNumberOfImages = 0
fWedgeDoseTotal = 0.0
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()
xsDataISPyBScreeningStrategy.setRankingResolution(XSDataDouble(fRankingResolution))
xsDataISPyBScreeningStrategyWedgeContainer = XSDataISPyBScreeningStrategyWedgeContainer()
xsDataISPyBScreeningStrategyWedge = XSDataISPyBScreeningStrategyWedge()
xsDataISPyBScreeningStrategyWedgeContainer.setScreeningStrategyWedge(xsDataISPyBScreeningStrategyWedge)
xsDataISPyBScreeningStrategyContainer.getScreeningStrategyWedgeContainer().append(xsDataISPyBScreeningStrategyWedgeContainer)
xsDataISPyBScreeningStrategyWedge.setWedgeNumber(XSDataInteger(iCollectionPlanNumber))
xsDataISPyBScreeningStrategyWedge.setCompleteness(XSDataDouble(fCompleteness))
xsDataISPyBScreeningStrategyWedge.setMultiplicity(XSDataDouble(fMultiplicity))
xsDataISPyBScreeningStrategyWedge.setResolution(XSDataDouble(fResolution))
# Find kappa and phi
xsDataStringComment = xsDataCollectionPlan.getComment()
xsDataDoubleOmega = EDHandlerXSDataCommon.getElements(xsDataStringComment, "OMEGA=")
xsDataDoubleKappa = EDHandlerXSDataCommon.getElements(xsDataStringComment, "KAPPA=")
xsDataDoublePhi = EDHandlerXSDataCommon.getElements(xsDataStringComment, "PHI=")
xsDataISPyBScreeningStrategyWedge.setKappa(xsDataDoubleKappa)
xsDataISPyBScreeningStrategyWedge.setPhi(xsDataDoublePhi)
xsDataCollectionStrategy = xsDataCollectionPlan.getCollectionStrategy()
if (xsDataCollectionStrategy is not None):
lXSDataSubWedge = xsDataCollectionStrategy.getSubWedge()
if (lXSDataSubWedge is not None):
for xsDataSubWedge in lXSDataSubWedge:
iSubWedgeNumber = xsDataSubWedge.getSubWedgeNumber().getValue()
fPhiStart = xsDataSubWedge.getExperimentalCondition().getGoniostat().getRotationAxisStart().getValue()
fPhiEnd = xsDataSubWedge.getExperimentalCondition().getGoniostat().getRotationAxisEnd().getValue()
fRotation = xsDataSubWedge.getExperimentalCondition().getGoniostat().getOscillationWidth().getValue()
fExposureTime = xsDataSubWedge.getExperimentalCondition().getBeam().getExposureTime().getValue()
fAccumulatedExposureTime += fExposureTime
xsDataDoubleTransmission = xsDataSubWedge.getExperimentalCondition().getBeam().getTransmission()
if (xsDataDoubleTransmission is not None):
fTransmission = xsDataDoubleTransmission.getValue()
else:
fTransmission = None
if (not xsDataSubWedge.getExperimentalCondition().getBeam().getFlux() is None):
fFlux = xsDataSubWedge.getExperimentalCondition().getBeam().getFlux().getValue()
else:
fFlux = None
iNumberOfImages = int(math.ceil((fPhiEnd - fPhiStart) / fRotation))
xsDataISPyBScreeningStrategySubWedge = XSDataISPyBScreeningStrategySubWedge()
xsDataISPyBScreeningStrategyWedgeContainer.getScreeningStrategySubWedge().append(xsDataISPyBScreeningStrategySubWedge)
xsDataISPyBScreeningStrategySubWedge.setSubWedgeNumber(XSDataInteger(iSubWedgeNumber))
xsDataISPyBScreeningStrategySubWedge.setAxisStart(XSDataDouble(fPhiStart))
xsDataISPyBScreeningStrategySubWedge.setAxisEnd(XSDataDouble(fPhiEnd))
xsDataISPyBScreeningStrategySubWedge.setRotationAxis(XSDataString("Omega"))
xsDataISPyBScreeningStrategySubWedge.setOscillationRange(XSDataDouble(fRotation))
xsDataISPyBScreeningStrategySubWedge.setExposureTime(XSDataDouble(fExposureTime))
if (fTransmission is not None):
xsDataISPyBScreeningStrategySubWedge.setTransmission(XSDataDouble(fTransmission))
xsDataISPyBScreeningStrategySubWedge.setNumberOfImages(XSDataInteger(iNumberOfImages))
iWedgeNumberOfImages += iNumberOfImages
if (fFlux is not None):
xsDataISPyBScreeningStrategySubWedge.setDoseTotal(XSDataDouble(fFlux))
fWedgeDoseTotal += fFlux
if (fCompleteness is not None):
xsDataISPyBScreeningStrategySubWedge.setCompleteness(XSDataDouble(fCompleteness))
if (fMultiplicity is not None):
xsDataISPyBScreeningStrategySubWedge.setMultiplicity(XSDataDouble(fMultiplicity))
if (fResolution is not None):
xsDataISPyBScreeningStrategySubWedge.setResolution(XSDataDouble(fResolution))
xsDataISPyBScreeningStrategyWedge.setNumberOfImages(XSDataInteger(iWedgeNumberOfImages))
xsDataISPyBScreeningStrategyWedge.setDoseTotal(XSDataDouble(fWedgeDoseTotal))
xsDataISPyBScreeningStrategy.setExposureTime(XSDataDouble(fAccumulatedExposureTime))
return xsDataISPyBScreeningOutputContainer
def generateXSDataISPyBScreeningOutputContainer(_xsDataInputControlISPyB,
_strStatusMessage=None):
"""
"""
EDFactoryPluginStatic.loadModule("XSDataISPyBv1_2")
from XSDataISPyBv1_2 import XSDataISPyBScreeningOutputContainer
from XSDataISPyBv1_2 import XSDataISPyBScreeningOutput
from XSDataISPyBv1_2 import XSDataISPyBScreeningOutputLattice
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategyContainer
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategyWedgeContainer
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategy
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategyWedge
from XSDataISPyBv1_2 import XSDataISPyBScreeningStrategySubWedge
from XSDataISPyBv1_2 import XSDataDouble
from XSDataISPyBv1_2 import XSDataInteger
from XSDataISPyBv1_2 import XSDataBoolean
from XSDataISPyBv1_2 import XSDataString
import math
EDFactoryPluginStatic.loadModule(
"EDHandlerXSDataCommon") # Needed for getting kappa and phi
from EDHandlerXSDataCommon import EDHandlerXSDataCommon #
xsDataISPyBScreeningOutputContainer = XSDataISPyBScreeningOutputContainer(
)
xsDataISPyBScreeningOutput = XSDataISPyBScreeningOutput()
xsDataISPyBScreeningOutputContainer.setScreeningOutput(
xsDataISPyBScreeningOutput)
xsDataResultCharacterisationv2_0 = _xsDataInputControlISPyB.getCharacterisationResult(
)
xsDataResultCharacterisation = xsDataResultCharacterisationv2_0.getMxv1ResultCharacterisation(
)
xsDataResultStrategySuggested = xsDataResultCharacterisationv2_0.getSuggestedStrategy(
)
# Determine whether anomalous data:
bAnomalousData = None
#xsDataCollection = xsDataResultCharacterisation.getDataCollection()
xsDataCollection = EDHandlerXSDataISPyBv2_0.getDataCollectionFromSuggestedStrategy(
xsDataResultCharacterisationv2_0)
if (xsDataCollection is not None):
xsDataDiffractionPlan = xsDataCollection.getDiffractionPlan()
if (xsDataDiffractionPlan is not None):
if (xsDataDiffractionPlan.getAnomalousData() is not None):
bAnomalousData = xsDataDiffractionPlan.getAnomalousData(
).getValue()
# Indexing information (populate xsDataISPyBScreeningOutputContainer, xsDataIPSyBScreeningOutput and xsDataISPyBScreeningOutputLattice)
bSuccessfulIndexing = False
xsDataIndexingResult = xsDataResultCharacterisation.getIndexingResult()
if (xsDataIndexingResult is not None):
xsDataIndexingSolutionSelected = xsDataIndexingResult.getSelectedSolution(
)
if (xsDataIndexingSolutionSelected is not None):
bSuccessfulIndexing = True
xsDataStatisticsIndexing = xsDataIndexingSolutionSelected.getStatistics(
)
if (xsDataStatisticsIndexing is not None):
fBeamPositionShiftX = xsDataStatisticsIndexing.getBeamPositionShiftX(
).getValue()
fBeamPositionShiftY = xsDataStatisticsIndexing.getBeamPositionShiftY(
).getValue()
xsDataISPyBScreeningOutput.setBeamShiftX(
XSDataDouble(fBeamPositionShiftX))
xsDataISPyBScreeningOutput.setBeamShiftY(
XSDataDouble(fBeamPositionShiftY))
fSpotDeviationAngular = xsDataStatisticsIndexing.getSpotDeviationAngular(
).getValue()
fSpotDeviationPositional = xsDataStatisticsIndexing.getSpotDeviationPositional(
).getValue()
xsDataISPyBScreeningOutput.setSpotDeviationR(
XSDataDouble(fSpotDeviationPositional))
xsDataISPyBScreeningOutput.setSpotDeviationTheta(
XSDataDouble(fSpotDeviationAngular))
if ((xsDataStatisticsIndexing.getSpotsTotal() is not None)
and
(xsDataStatisticsIndexing.getSpotsUsed is not None)):
iSpotsTotal = xsDataStatisticsIndexing.getSpotsTotal(
).getValue()
iSpotsUsed = xsDataStatisticsIndexing.getSpotsUsed(
).getValue()
xsDataISPyBScreeningOutput.setNumSpotsFound(
XSDataInteger(iSpotsTotal))
xsDataISPyBScreeningOutput.setNumSpotsUsed(
XSDataInteger(iSpotsUsed))
xsDataISPyBScreeningOutput.setNumSpotsRejected(
XSDataInteger(iSpotsTotal - iSpotsUsed))
xsDataCrystal = xsDataIndexingSolutionSelected.getCrystal()
xsDataISPyBScreeningOutput.setMosaicityEstimated(
XSDataBoolean(False))
if (xsDataCrystal is not None):
if (xsDataCrystal.getMosaicity() is not None):
fMosaicity = xsDataCrystal.getMosaicity().getValue()
xsDataISPyBScreeningOutput.setMosaicity(
XSDataDouble(fMosaicity))
xsDataISPyBScreeningOutput.setMosaicityEstimated(
XSDataBoolean(True))
xsDataCell = xsDataCrystal.getCell()
if (xsDataCell is not None):
fLength_a = xsDataCell.getLength_a().getValue()
fLength_b = xsDataCell.getLength_b().getValue()
fLength_c = xsDataCell.getLength_c().getValue()
fAngle_alpha = xsDataCell.getAngle_alpha().getValue()
fAngle_beta = xsDataCell.getAngle_beta().getValue()
fAngle_gamma = xsDataCell.getAngle_gamma().getValue()
xsDataISPyBScreeningOutputLattice = XSDataISPyBScreeningOutputLattice(
)
xsDataISPyBScreeningOutputContainer.getScreeningOutputLattice(
).append(xsDataISPyBScreeningOutputLattice)
xsDataISPyBScreeningOutputLattice.setUnitCell_a(
XSDataDouble(fLength_a))
xsDataISPyBScreeningOutputLattice.setUnitCell_b(
XSDataDouble(fLength_b))
xsDataISPyBScreeningOutputLattice.setUnitCell_c(
XSDataDouble(fLength_c))
xsDataISPyBScreeningOutputLattice.setUnitCell_alpha(
XSDataDouble(fAngle_alpha))
xsDataISPyBScreeningOutputLattice.setUnitCell_beta(
XSDataDouble(fAngle_beta))
xsDataISPyBScreeningOutputLattice.setUnitCell_gamma(
XSDataDouble(fAngle_gamma))
xsDataSpaceGroup = xsDataCrystal.getSpaceGroup()
if (xsDataSpaceGroup is not None):
pyStrSpaceGroupName = xsDataSpaceGroup.getName(
).getValue()
xsDataISPyBScreeningOutputLattice.setSpaceGroup(
XSDataString(pyStrSpaceGroupName))
if (bSuccessfulIndexing):
if _strStatusMessage == None:
xsDataISPyBScreeningOutput.setStatusDescription(
XSDataString("Indexing successful"))
else:
xsDataISPyBScreeningOutput.setStatusDescription(
XSDataString(_strStatusMessage))
xsDataISPyBScreeningOutput.setScreeningSuccess(XSDataBoolean(True))
else:
if _strStatusMessage == None:
xsDataISPyBScreeningOutput.setStatusDescription(
XSDataString("Indexing failed"))
else:
xsDataISPyBScreeningOutput.setStatusDescription(
XSDataString(_strStatusMessage))
xsDataISPyBScreeningOutput.setScreeningSuccess(
XSDataBoolean(False))
# Strategy information (populate xsDataISPyBScreeningStrategyContainer, xsDataISPyBScreeningStrategyWedge, xsDataISPyBScreeningStrategySubWedge)
xsDataResultStrategy = xsDataResultStrategySuggested # xsDataResultCharacterisation.getStrategyResult()
xsDataISPyBScreeningStrategyContainer = XSDataISPyBScreeningStrategyContainer(
)
xsDataISPyBScreeningStrategy = XSDataISPyBScreeningStrategy()
xsDataISPyBScreeningStrategyContainer.setScreeningStrategy(
xsDataISPyBScreeningStrategy)
xsDataISPyBScreeningOutputContainer.getScreeningStrategyContainer(
).append(xsDataISPyBScreeningStrategyContainer)
fAccumulatedExposureTime = 0.0
if (bAnomalousData is not None):
xsDataISPyBScreeningStrategy.setAnomalous(
XSDataBoolean(bAnomalousData))
else:
xsDataISPyBScreeningStrategy.setAnomalous(XSDataBoolean(False))
xsDataISPyBScreeningStrategy.setProgram(XSDataString("STAC"))
if (xsDataResultStrategy is not None):
lXSDataCollectionPlan = xsDataResultStrategy.getCollectionPlan()
if (lXSDataCollectionPlan is not None):
for xsDataCollectionPlan in lXSDataCollectionPlan:
iCollectionPlanNumber = xsDataCollectionPlan.getCollectionPlanNumber(
).getValue()
#strCollectionPlanComment = None
#if (xsDataCollectionPlan.getComment() is not None):
# strCollectionPlanComment = xsDataCollectionPlan.getComment().getValue()
fCompleteness = None
fMultiplicity = None
fResolution = None
fRankingResolution = None
fTransmission = None
iWedgeNumberOfImages = 0
fWedgeDoseTotal = 0.0
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()
xsDataISPyBScreeningStrategy.setRankingResolution(
XSDataDouble(fRankingResolution))
xsDataISPyBScreeningStrategyWedgeContainer = XSDataISPyBScreeningStrategyWedgeContainer(
)
xsDataISPyBScreeningStrategyWedge = XSDataISPyBScreeningStrategyWedge(
)
xsDataISPyBScreeningStrategyWedgeContainer.setScreeningStrategyWedge(
xsDataISPyBScreeningStrategyWedge)
xsDataISPyBScreeningStrategyContainer.getScreeningStrategyWedgeContainer(
).append(xsDataISPyBScreeningStrategyWedgeContainer)
xsDataISPyBScreeningStrategyWedge.setWedgeNumber(
XSDataInteger(iCollectionPlanNumber))
xsDataISPyBScreeningStrategyWedge.setCompleteness(
XSDataDouble(fCompleteness))
xsDataISPyBScreeningStrategyWedge.setMultiplicity(
XSDataDouble(fMultiplicity))
xsDataISPyBScreeningStrategyWedge.setResolution(
XSDataDouble(fResolution))
# Find kappa and phi
xsDataStringComment = xsDataCollectionPlan.getComment()
xsDataDoubleOmega = EDHandlerXSDataCommon.getElements(
xsDataStringComment, "OMEGA=")
xsDataDoubleKappa = EDHandlerXSDataCommon.getElements(
xsDataStringComment, "KAPPA=")
xsDataDoublePhi = EDHandlerXSDataCommon.getElements(
xsDataStringComment, "PHI=")
xsDataISPyBScreeningStrategyWedge.setKappa(
xsDataDoubleKappa)
xsDataISPyBScreeningStrategyWedge.setPhi(xsDataDoublePhi)
xsDataCollectionStrategy = xsDataCollectionPlan.getCollectionStrategy(
)
if (xsDataCollectionStrategy is not None):
lXSDataSubWedge = xsDataCollectionStrategy.getSubWedge(
)
if (lXSDataSubWedge is not None):
for xsDataSubWedge in lXSDataSubWedge:
iSubWedgeNumber = xsDataSubWedge.getSubWedgeNumber(
).getValue()
fPhiStart = xsDataSubWedge.getExperimentalCondition(
).getGoniostat().getRotationAxisStart(
).getValue()
fPhiEnd = xsDataSubWedge.getExperimentalCondition(
).getGoniostat().getRotationAxisEnd().getValue(
)
fRotation = xsDataSubWedge.getExperimentalCondition(
).getGoniostat().getOscillationWidth(
).getValue()
fExposureTime = xsDataSubWedge.getExperimentalCondition(
).getBeam().getExposureTime().getValue()
fAccumulatedExposureTime += fExposureTime
xsDataDoubleTransmission = xsDataSubWedge.getExperimentalCondition(
).getBeam().getTransmission()
if (xsDataDoubleTransmission is not None):
fTransmission = xsDataDoubleTransmission.getValue(
)
else:
fTransmission = None
if (not xsDataSubWedge.
getExperimentalCondition().getBeam(
).getFlux() is None):
fFlux = xsDataSubWedge.getExperimentalCondition(
).getBeam().getFlux().getValue()
else:
fFlux = None
iNumberOfImages = int(
math.ceil(
(fPhiEnd - fPhiStart) / fRotation))
xsDataISPyBScreeningStrategySubWedge = XSDataISPyBScreeningStrategySubWedge(
)
xsDataISPyBScreeningStrategyWedgeContainer.getScreeningStrategySubWedge(
).append(xsDataISPyBScreeningStrategySubWedge)
xsDataISPyBScreeningStrategySubWedge.setSubWedgeNumber(
XSDataInteger(iSubWedgeNumber))
xsDataISPyBScreeningStrategySubWedge.setAxisStart(
XSDataDouble(fPhiStart))
xsDataISPyBScreeningStrategySubWedge.setAxisEnd(
XSDataDouble(fPhiEnd))
xsDataISPyBScreeningStrategySubWedge.setRotationAxis(
XSDataString("Omega"))
xsDataISPyBScreeningStrategySubWedge.setOscillationRange(
XSDataDouble(fRotation))
xsDataISPyBScreeningStrategySubWedge.setExposureTime(
XSDataDouble(fExposureTime))
if (fTransmission is not None):
xsDataISPyBScreeningStrategySubWedge.setTransmission(
XSDataDouble(fTransmission))
xsDataISPyBScreeningStrategySubWedge.setNumberOfImages(
XSDataInteger(iNumberOfImages))
iWedgeNumberOfImages += iNumberOfImages
if (fFlux is not None):
xsDataISPyBScreeningStrategySubWedge.setDoseTotal(
XSDataDouble(fFlux))
fWedgeDoseTotal += fFlux
if (fCompleteness is not None):
xsDataISPyBScreeningStrategySubWedge.setCompleteness(
XSDataDouble(fCompleteness))
if (fMultiplicity is not None):
xsDataISPyBScreeningStrategySubWedge.setMultiplicity(
XSDataDouble(fMultiplicity))
if (fResolution is not None):
xsDataISPyBScreeningStrategySubWedge.setResolution(
XSDataDouble(fResolution))
xsDataISPyBScreeningStrategyWedge.setNumberOfImages(
XSDataInteger(iWedgeNumberOfImages))
xsDataISPyBScreeningStrategyWedge.setDoseTotal(
XSDataDouble(fWedgeDoseTotal))
xsDataISPyBScreeningStrategy.setExposureTime(
XSDataDouble(fAccumulatedExposureTime))
return xsDataISPyBScreeningOutputContainer