Python XSDataMXv1.XSDataSampleCrystalMM类代码示例

    def testDefaultChemicalComposition(self):
        edPluginStrategy = self.createPlugin()

        from XSDataCommon import XSDataAngle
        from XSDataCommon import XSDataLength
        from XSDataMXv1 import XSDataSampleCrystalMM
        from XSDataMXv1 import XSDataCrystal
        from XSDataMXv1 import XSDataCell


        xsDataSampleCrystalMM = XSDataSampleCrystalMM()
        xsDataCrystal = XSDataCrystal()
        xsDataCell = XSDataCell(XSDataAngle(90.0),
                                 XSDataAngle(90.0),
                                 XSDataAngle(90.0),
                                 XSDataLength(78.9),
                                 XSDataLength(95.162),
                                 XSDataLength(104.087))
        xsDataCrystal.setCell(xsDataCell)
        xsDataSampleCrystalMM.setCrystal(xsDataCrystal)
        inumOperators = 4

        xsDataSample2 = edPluginStrategy.getDefaultChemicalComposition(xsDataSampleCrystalMM, inumOperators)
        strChainType = xsDataSample2.getStructure().getChain()[0].getType()
        EDAssert.equal("protein", strChainType.getValue())

    def testDefaultChemicalComposition(self):
        edPluginStrategy = self.createPlugin()

        xsDataSampleCrystalMM = XSDataSampleCrystalMM()
        xsDataCrystal = XSDataCrystal()
        xsDataCell = XSDataCell(angle_alpha=XSDataAngle(90.0),
                                 angle_beta=XSDataAngle(90.0),
                                 angle_gamma=XSDataAngle(90.0),
                                 length_a=XSDataLength(78.9),
                                 length_b=XSDataLength(95.162),
                                 length_c=XSDataLength(104.087))
        xsDataCrystal.setCell(xsDataCell)
        xsDataSampleCrystalMM.setCrystal(xsDataCrystal)
        inumOperators = 4

        xsDataSample2 = edPluginStrategy.getDefaultChemicalComposition(xsDataSampleCrystalMM, inumOperators)
        pyStrChainType = xsDataSample2.getStructure().getChain()[0].getType()
        EDAssert.equal("protein", pyStrChainType.getValue())

 def createInputCharacterisationFromSubWedges(self):
     self.DEBUG("EDPluginControlInterfacev1_3.createInputCharacterisationFromSubWedges")
     xsDataResultSubWedgeAssemble = self.edPluginControlSubWedgeAssemble.getDataOutput()
     self.xsDataInputCharacterisation = XSDataInputCharacterisation()
     xsDataCollection = XSDataCollection()
     # Default exposure time (for the moment, this value should be
     # possible to read from the command line)
     if self.xsDataDiffractionPlan is None:
         self.xsDataDiffractionPlan = XSDataDiffractionPlan()
     if (not xsDataResultSubWedgeAssemble is None):
         pyListSubWedge = xsDataResultSubWedgeAssemble.getSubWedge()
         xsDataCollection.setSubWedge(pyListSubWedge)
         for xsDataSubWedge in pyListSubWedge:
             if (self.strComplexity is not None):
                 self.xsDataDiffractionPlan.setComplexity(XSDataString(self.strComplexity))
             if (self.fFlux is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setFlux(XSDataFlux(self.fFlux))
             if (self.fBeamSizeX is not None) and (self.fBeamSizeY is not None):
                 xsDataSize = XSDataSize()
                 xsDataSize.setX(XSDataLength(self.fBeamSizeX))
                 xsDataSize.setY(XSDataLength(self.fBeamSizeY))
                 xsDataSubWedge.getExperimentalCondition().getBeam().setSize(xsDataSize)
             if (self.fApertureSize is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setApertureSize(XSDataLength(self.fApertureSize))
             if (self.fBeamPosX is not None):
                 xsDataSubWedge.getExperimentalCondition().getDetector().setBeamPositionX(XSDataLength(self.fBeamPosX))
             if (self.fBeamPosY is not None):
                 xsDataSubWedge.getExperimentalCondition().getDetector().setBeamPositionY(XSDataLength(self.fBeamPosY))
             if (self.fMinExposureTimePerImage is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setMinExposureTimePerImage(XSDataTime(self.fMinExposureTimePerImage))
             if (self.fTransmission is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setTransmission(XSDataDouble(self.fTransmission))
             if (self.fWavelength is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setWavelength(XSDataWavelength(self.fWavelength))
             if self.fMinOscillationWidth != None:
                 xsDataSubWedge.getExperimentalCondition().getGoniostat().setMinOscillationWidth(XSDataAngle(self.fMinOscillationWidth))
             if self.fMaxOscillationSpeed != None:
                 xsDataSubWedge.getExperimentalCondition().getGoniostat().setMaxOscillationSpeed(XSDataAngularSpeed(self.fMaxOscillationSpeed))
     if (self.strForcedSpaceGroup is not None):
         self.xsDataDiffractionPlan.setForcedSpaceGroup(XSDataString(self.strForcedSpaceGroup))
     self.xsDataDiffractionPlan.setAnomalousData(XSDataBoolean(self.bAnomalousData))
     self.xsDataDiffractionPlan.setMaxExposureTimePerDataCollection(XSDataTime(self.fMaxExposureTimePerDataCollection))
     if (self.strStrategyOption is not None):
         self.xsDataDiffractionPlan.setStrategyOption(XSDataString(self.strStrategyOption))
     xsDataCollection.setDiffractionPlan(self.xsDataDiffractionPlan)
     if self.xsDataSample is not None:
         xsDataCollection.setSample(XSDataSampleCrystalMM.parseString(self.xsDataSample.marshal()))
     self.xsDataInputCharacterisation.setDataCollection(xsDataCollection)

    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess...")
        self.__edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput().getSample()

        if(xsDataSampleCrystalMM is None):
            self.__xsDataSampleCopy = XSDataSampleCrystalMM()

        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self.__xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput().getCrystalRefined()
        if(xsDataCrystal is not None):
            self.__xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Raddose is enabled only if the beam flux is set
        if(self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None):
            warningMessage = EDMessage.WARNING_CANNOT_USE_PLUGIN_03 % ('EDPluginControlStrategyv10.preProcess', self.__strPluginRaddoseName, "Beam Flux not set")
            EDVerbose.warning(warningMessage)
            self.addWarningMessage(warningMessage)

        else:
            self.__edPluginRaddose = self.loadPlugin(self.__strPluginRaddoseName)

            if (self.__edPluginRaddose is not None):
                EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess: " + self.__strPluginRaddoseName + " Found... setting Data Input")

                strFileSymop = os.path.join(self.getSymopHome(), "symop.lib")

                xsDataStringSpaceGroup = self.getDataInput().getDiffractionPlan().getForcedSpaceGroup()
                # Space Group has been forced
                # Prepare chemical composition calculation with the forced Space Group (Space Group Name)
                if(xsDataStringSpaceGroup is not None):
                    strSpaceGroup = xsDataStringSpaceGroup.getValue()
                    EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess: Forced Space Group Found: " + strSpaceGroup)
                    try:
                        strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(strSpaceGroup, strFileSymop)
                    except Exception, detail:
                        errorMessage = EDMessage.ERROR_EXECUTION_03 % ('EDPluginControlStrategyv10.preProcess', "Problem to calculate Number of symmetry operators", detail)
                        EDVerbose.error(errorMessage)
                        self.addErrorMessage(errorMessage)
                        raise RuntimeError, errorMessage
                # Space Group has NOT been forced
                else:
                    xsDataStringSpaceGroup = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getName()
                    if (xsDataStringSpaceGroup is not None):
                        # Prepare chemical composition calculation with the Space Group calculated by indexing (Space Group Name)
                        strSpaceGroupName = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getName().getValue()
                        EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess: Space Group IT Name found by indexing: " + strSpaceGroupName)
                        try:
                            strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(strSpaceGroupName, strFileSymop)
                        except Exception, detail:
                            errorMessage = EDMessage.ERROR_EXECUTION_03 % ('EDPluginControlStrategyv10.preProcess', "Problem to calculate Number of symmetry operators", detail)
                            EDVerbose.error(errorMessage)
                            self.addErrorMessage(errorMessage)
                            raise RuntimeError, errorMessage
                    else:
                        # Prepare chemical composition calculation with the Space Group calculated by indexing (Space Group IT number)
                        strSpaceGroupITNumber = str(self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getITNumber().getValue())

class EDPluginControlStrategyv10(EDPluginControl):
    """
    The Plugin that controls the strategy step
    """

    def __init__ (self):
        EDPluginControl.__init__(self)

        self.__strPluginRaddoseName = "EDPluginRaddosev10"
        self.__oedPluginRaddose = None
        self.__oedHandlerXSDataRaddose = None

        self.__strPluginBestName = "EDPluginBestv10"
        self.__edPluginBest = None
        self.__edHandlerXSDataBest = None

        self.__strCONF_SYMOP_HOME = "symopHome"
        # Default value for the location of the symop table
        self.__strSymopHome = "/opt/pxsoft/ccp4-6.0.2/lib/data"

        self.__xsDataSampleCopy = None

        # For default chemical composition
        self.__fAverageAminoAcidVolume = 135.49
        self.__fAverageCrystalSolventContent = 0.47
        self.__fAverageSulfurContentPerAminoacid = 0.05
        self.__fAverageSulfurConcentration = 314

        self.setXSDataInputClass(XSDataStrategyInput)


    def setSymopHome(self, _strSymopHome):
        self.__strSymopHome = _strSymopHome


    def getSymopHome(self):
        return self.__strSymopHome


    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess...")
        self.__edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput().getSample()

        if(xsDataSampleCrystalMM is None):
            self.__xsDataSampleCopy = XSDataSampleCrystalMM()

        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self.__xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput().getCrystalRefined()
        if(xsDataCrystal is not None):
            self.__xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Raddose is enabled only if the beam flux is set
        if(self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None):
            warningMessage = EDMessage.WARNING_CANNOT_USE_PLUGIN_03 % ('EDPluginControlStrategyv10.preProcess', self.__strPluginRaddoseName, "Beam Flux not set")
            EDVerbose.warning(warningMessage)
            self.addWarningMessage(warningMessage)

        else:
            self.__edPluginRaddose = self.loadPlugin(self.__strPluginRaddoseName)

            if (self.__edPluginRaddose is not None):
                EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess: " + self.__strPluginRaddoseName + " Found... setting Data Input")

                strFileSymop = os.path.join(self.getSymopHome(), "symop.lib")

                xsDataStringSpaceGroup = self.getDataInput().getDiffractionPlan().getForcedSpaceGroup()
                # Space Group has been forced
                # Prepare chemical composition calculation with the forced Space Group (Space Group Name)
                if(xsDataStringSpaceGroup is not None):
                    strSpaceGroup = xsDataStringSpaceGroup.getValue()
                    EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess: Forced Space Group Found: " + strSpaceGroup)
                    try:
                        strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(strSpaceGroup, strFileSymop)
                    except Exception, detail:
                        errorMessage = EDMessage.ERROR_EXECUTION_03 % ('EDPluginControlStrategyv10.preProcess', "Problem to calculate Number of symmetry operators", detail)
                        EDVerbose.error(errorMessage)
                        self.addErrorMessage(errorMessage)
                        raise RuntimeError, errorMessage
                # Space Group has NOT been forced
                else:
                    xsDataStringSpaceGroup = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getName()
                    if (xsDataStringSpaceGroup is not None):
                        # Prepare chemical composition calculation with the Space Group calculated by indexing (Space Group Name)
                        strSpaceGroupName = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getName().getValue()
                        EDVerbose.DEBUG("EDPluginControlStrategyv10.preProcess: Space Group IT Name found by indexing: " + strSpaceGroupName)
                        try:
                            strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(strSpaceGroupName, strFileSymop)
                        except Exception, detail:
                            errorMessage = EDMessage.ERROR_EXECUTION_03 % ('EDPluginControlStrategyv10.preProcess', "Problem to calculate Number of symmetry operators", detail)
                            EDVerbose.error(errorMessage)
                            self.addErrorMessage(errorMessage)
#.........这里部分代码省略.........

class EDPluginControlStrategyv1_2(EDPluginControl):
    """
    The Plugin that controls the strategy step
    """

    def __init__ (self):
        """
        """
        EDPluginControl.__init__(self)
        self.setXSDataInputClass(XSDataInputStrategy)

        self._strPluginRaddoseName = "EDPluginRaddosev10"
        self._edPluginRaddose = None
        self._edHandlerXSDataRaddose = None

        self._strPluginBestName = "EDPluginBestv1_2"
        self._edPluginBest = None
        self._edHandlerXSDataBest = None

        self._strPluginPlotGleName = "EDPluginExecPlotGlev1_0"
        self._edPluginPlotGle = None

        self._strCONF_SYMOP_HOME = "symopHome"
        # Default value for the location of the symop table
        self._strSymopHome = None

        self._xsDataSampleCopy = None

        # For default chemical composition
        self._fAverageAminoAcidVolume = 135.49
        self._fAverageCrystalSolventContent = 0.47
        self._fAverageSulfurContentPerAminoacid = 0.05
        self._fAverageSulfurConcentration = 314

        # This varaible determines if Raddose should be executed or not
        self._bEstimateRadiationDamage = None
        
        # Raddose log file
        self.xsDataFileRaddoseLog = None


    def setSymopHome(self, _strSymopHome):
        self._strSymopHome = _strSymopHome


    def getSymopHome(self):
        return self._strSymopHome


    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        EDVerbose.DEBUG("EDPluginControlStrategyv1_2.preProcess...")
        self._edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput().getSample()

        if(xsDataSampleCrystalMM is None):
            self._xsDataSampleCopy = XSDataSampleCrystalMM()
        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self._xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput().getCrystalRefined()
        if(xsDataCrystal is not None):
            self._xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Load the Best plugin
        self._edPluginBest = self.loadPlugin(self._strPluginBestName)
        self._edPluginBest.setBaseDirectory(self.getWorkingDirectory())
        self._edPluginBest.setBaseName(self._strPluginBestName)

        # Load the plot gle plugin
        self._edPluginPlotGle = self.loadPlugin(self._strPluginPlotGleName)

        # Check if radiation damage estimation is required or not in the diffraction plan
        xsDataDiffractionPlan = self.getDataInput().getDiffractionPlan()
        if xsDataDiffractionPlan is not None:
            if xsDataDiffractionPlan.getEstimateRadiationDamage():
                if xsDataDiffractionPlan.getEstimateRadiationDamage().getValue():
                    # Yes, is requested
                    self._bEstimateRadiationDamage = True
                else:
                    # No, is explicitly not requested
                    self._bEstimateRadiationDamage = False
            elif xsDataDiffractionPlan.getStrategyOption() is not None:
                if xsDataDiffractionPlan.getStrategyOption().getValue().find("-DamPar") != -1:
                    # The "-DamPar" option requires estimation of radiation damage
                    self._bEstimateRadiationDamage = True

        # Check if we know what to do with radiation damage
        if self._bEstimateRadiationDamage is None:
            # "Force" the estimation of radiation damage if the flux is present
            if self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None:
                strWarningMessage = "EDPluginControlStrategyv1_2: Missing flux input - cannot estimate radiation damage."
                EDVerbose.WARNING(strWarningMessage)
                self.addWarningMessage(strWarningMessage)
                self._bEstimateRadiationDamage = False
#.........这里部分代码省略.........

    def testSetDataModelInput(self):
        edPluginStrategy = self.createPlugin()
        strPathToTestConfigFile = os.path.join(self.getPluginTestsDataHome(), "XSConfiguration_ESRF.xml")
        edConfiguration = EDConfiguration(strPathToTestConfigFile)
        dictItem = edConfiguration.get(edPluginStrategy.getPluginName())
        edPluginStrategy.setConfig(dictItem)
        edPluginStrategy.configure()

        xsDataStrategy = XSDataInputStrategy()

        # Beam

        xsExperimentalCondition = XSDataExperimentalCondition()

        xsBeam = XSDataBeam()
        xsBeam.setFlux(XSDataFlux(1e+12))
        xsBeam.setWavelength(XSDataWavelength(2.41))
        xsBeam.setSize(XSDataSize(x=XSDataLength(0.1), y=XSDataLength(0.1)))
        xsBeam.setExposureTime(XSDataTime(1))

        xsExperimentalCondition.setBeam(xsBeam)

        # Detector and Exposure Time

        xsDataDetector = XSDataDetector()
        xsDataDetector.setType(XSDataString("q210-2x"))
        xsExperimentalCondition.setDetector(xsDataDetector)

        xsDataGoniostat = XSDataGoniostat()
        xsDataGoniostat.setRotationAxis(XSDataString("phi"))
        xsExperimentalCondition.setGoniostat(xsDataGoniostat)

        xsDataStrategy.setExperimentalCondition(xsExperimentalCondition)


        # Best Files
        bestFileContentDat = EDUtilsFile.readFile(os.path.join(self.strDataPath, "bestfile.dat"))
        xsDataStrategy.setBestFileContentDat(XSDataString(bestFileContentDat))
        bestFileContentPar = EDUtilsFile.readFile(os.path.join(self.strDataPath, "bestfile.par"))
        xsDataStrategy.setBestFileContentPar(XSDataString(bestFileContentPar))
        bestFileContentHKL = EDUtilsFile.readFile(os.path.join(self.strDataPath, "bestfile1.hkl"))
        xsDataStrategy.addBestFileContentHKL(XSDataString(bestFileContentHKL))

        # Crystal

        xsDataSampleCrystalMM = XSDataSampleCrystalMM()
        xsDataStructure = XSDataStructure()
        xsDataComposition = XSDataChemicalCompositionMM()

        xsDataChain = XSDataChain()
        xsDataChain.setType(XSDataString("protein"))
        xsDataChain.setNumberOfCopies(XSDataDouble(2))
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtom1 = XSDataAtom()
        xsDataAtom1.setSymbol(XSDataString("Se"))
        xsDataAtom1.setNumberOf(XSDataDouble(4))
        xsDataAtomicComposition.addAtom(xsDataAtom1)

        xsDataChain.setHeavyAtoms(xsDataAtomicComposition)
        xsDataChain.setNumberOfMonomers(XSDataDouble(100))
        xsDataStructure.addChain(xsDataChain)

        xsDataChain2 = XSDataChain()
        xsDataChain2.setType(XSDataString("rna"))
        xsDataChain2.setNumberOfCopies(XSDataDouble(1))
        xsDataChain2.setNumberOfMonomers(XSDataDouble(60))
        xsDataStructure.addChain(xsDataChain2)

        xsDataLigand = XSDataLigand()
        xsDataLigand.setNumberOfCopies(XSDataDouble(2))
        xsDataLigand.setNumberOfLightAtoms(XSDataDouble(42))
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtom2 = XSDataAtom()
        xsDataAtom2.setSymbol(XSDataString("Fe"))
        xsDataAtom2.setNumberOf(XSDataDouble(1))
        xsDataAtomicComposition.addAtom(xsDataAtom2)
        xsDataLigand.setHeavyAtoms(xsDataAtomicComposition)
        xsDataStructure.addLigand(xsDataLigand)
        xsDataStructure.setNumberOfCopiesInAsymmetricUnit(XSDataDouble(0.25))

        xsDataSolvent = XSDataSolvent()
        xsDataAtomicComposition = XSDataAtomicComposition()

        xsDataAtom3 = XSDataAtom()
        xsDataAtom3.setSymbol(XSDataString("Na"))
        xsDataAtom3.setConcentration(XSDataDouble(1000))
        xsDataAtom4 = XSDataAtom()
        xsDataAtom4.setSymbol(XSDataString("Cl"))
        xsDataAtom4.setConcentration(XSDataDouble(1000))

        xsDataAtomicComposition.addAtom(xsDataAtom3)
        xsDataAtomicComposition.addAtom(xsDataAtom4)
        xsDataSolvent.setAtoms(xsDataAtomicComposition)

        xsDataComposition.setStructure(xsDataStructure)
        xsDataComposition.setSolvent(xsDataSolvent)
        xsDataSampleCrystalMM.setChemicalComposition(xsDataComposition)

        xsDataSampleCrystalMM.setSize(XSDataSize(XSDataLength(0.1), XSDataLength(0.1), XSDataLength(0.1)))

#.........这里部分代码省略.........

    def testSetDataModelInput(self):
        from XSDataCCP4iv1_1 import XSDataInputCCP4i
        xsDataInputCCP4i = XSDataInputCCP4i()

        # Beam
        from XSDataCommon import XSDataFlux
        from XSDataCommon import XSDataSize
        from XSDataCommon import XSDataLength
        from XSDataCommon import XSDataFloat

        from XSDataMXv1 import XSDataBeam
        from XSDataMXv1 import XSDataExperimentalCondition

        xsExperimentalCondition = XSDataExperimentalCondition()

        xsBeam = XSDataBeam()
        xsBeam.setFlux(XSDataFlux(1e+12))
        xsBeam.setSize(XSDataSize(XSDataLength(0.1), XSDataLength(0.1)))
        xsBeam.setMinExposureTimePerImage(XSDataFloat(0.1))
        xsExperimentalCondition.setBeam(xsBeam)

        # Goniostat
        from XSDataCommon import XSDataSpeed
        from XSDataCommon import XSDataAngle

        from XSDataMXv1 import XSDataGoniostat

        xsDataGoniostat = XSDataGoniostat()
        xsDataGoniostat.setMaxOscillationSpeed(XSDataSpeed(0.2))
        xsDataGoniostat.setMinOscillationWidth(XSDataAngle(0.1))
        xsExperimentalCondition.setGoniostat(xsDataGoniostat)
        xsDataInputCCP4i.setExperimentalCondition(xsExperimentalCondition)

        # Sample
        from XSDataCommon import XSDataString
        from XSDataCommon import XSDataFloat
        from XSDataCommon import XSDataString

        from XSDataMXv1 import XSDataStructure
        from XSDataMXv1 import XSDataChain
        from XSDataMXv1 import XSDataAtom
        from XSDataMXv1 import XSDataLigand
        from XSDataMXv1 import XSDataSampleCrystalMM
        from XSDataMXv1 import XSDataChemicalCompositionMM
        from XSDataMXv1 import XSDataAtomicComposition
        from XSDataMXv1 import XSDataSolvent

        xsDataSampleCrystalMM = XSDataSampleCrystalMM()
        xsDataStructure = XSDataStructure()
        xsDataComposition = XSDataChemicalCompositionMM()

        xsDataChain = XSDataChain()
        xsDataChain.setType(XSDataString("protein"))
        xsDataChain.setNumberOfCopies(XSDataFloat(2))
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtom1 = XSDataAtom()
        xsDataAtom1.setSymbol(XSDataString("Se"))
        xsDataAtom1.setNumberOf(XSDataFloat(4))
        xsDataAtomicComposition.addAtom(xsDataAtom1)

        xsDataChain.setHeavyAtoms(xsDataAtomicComposition)
        xsDataChain.setNumberOfMonomers(XSDataFloat(100))
        xsDataStructure.addChain(xsDataChain)

        xsDataChain2 = XSDataChain()
        xsDataChain2.setType(XSDataString("rna"))
        xsDataChain2.setNumberOfCopies(XSDataFloat(1))
        xsDataChain2.setNumberOfMonomers(XSDataFloat(60))
        xsDataStructure.addChain(xsDataChain2)

        xsDataLigand = XSDataLigand()
        xsDataLigand.setNumberOfCopies(XSDataFloat(2))
        xsDataLigand.setNumberOfLightAtoms(XSDataFloat(42))
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtom2 = XSDataAtom()
        xsDataAtom2.setSymbol(XSDataString("Fe"))
        xsDataAtom2.setNumberOf(XSDataFloat(1))
        xsDataAtomicComposition.addAtom(xsDataAtom2)
        xsDataLigand.setHeavyAtoms(xsDataAtomicComposition)
        xsDataStructure.addLigand(xsDataLigand)
        xsDataStructure.setNumberOfCopiesInAsymmetricUnit(XSDataFloat(0.25))

        xsDataSolvent = XSDataSolvent()
        xsDataAtomicComposition = XSDataAtomicComposition()

        xsDataAtom3 = XSDataAtom()
        xsDataAtom3.setSymbol(XSDataString("Na"))
        xsDataAtom3.setConcentration(XSDataFloat(1000))
        xsDataAtom4 = XSDataAtom()
        xsDataAtom4.setSymbol(XSDataString("Cl"))
        xsDataAtom4.setConcentration(XSDataFloat(1000))

        xsDataAtomicComposition.addAtom(xsDataAtom3)
        xsDataAtomicComposition.addAtom(xsDataAtom4)
        xsDataSolvent.setAtoms(xsDataAtomicComposition)

        xsDataComposition.setStructure(xsDataStructure)
        xsDataComposition.setSolvent(xsDataSolvent)
        xsDataSampleCrystalMM.setChemicalComposition(xsDataComposition)

#.........这里部分代码省略.........

class EDPluginControlKappaStrategyv2_0(EDPluginControl):
    """
    The Plugin that controls the strategy step
    """

    def __init__ (self):
        EDPluginControl.__init__(self)
        #self.setXSDataInputClass(EDList)

        self.setRequiredToHaveConfiguration(True)

        self.strPluginRaddoseName = "EDPluginRaddosev10"
        self.edPluginRaddose = None
        self.edHandlerXSDataRaddose = None

        self.strPluginBestName = "EDPluginBestv1_2"
        self.edPluginBest = None
        from EDHandlerXSDataBestv1_2    import EDHandlerXSDataBestv1_2
        self.edHandlerXSDataBest = EDHandlerXSDataBestv1_2()

        self.strPluginAlignmentName = "EDPluginSTACAlignmentv2_0"
        self.edPluginAlignment = None
        self.edHandlerXSDataAlignment = None

        self.strPluginKappaStrategyName = "EDPluginSTACStrategyv2_0"
        self.edPluginKappaStrategy = None
        self.edHandlerXSDataKappaStrategy = None

        self.setXSDataInputClass(XSDataInputStrategy, "mxv1InputStrategy")
        EDFactoryPluginStatic.loadModule("XSDataMXv2")
        import XSDataMXv2
        self.setXSDataInputClass(XSDataMXv2.XSDataCollection, "mxv2DataCollection")
        import XSDataMXv1
        self.setXSDataInputClass(XSDataMXv1.XSDataIndexingResult, "mxv1IndexingResult")

        #disable kappa by default
        self.KappaStrategy = 0

        self.strCONF_SYMOP_HOME = "symopHome"
        # Default value for the location of the symop table
        self.strSymopHome = os.path.normpath("/opt/pxsoft/ccp4-6.0.2/lib/data")

        self.xsDataSampleCopy = None

        # For default chemical composition
        self.fAverageAminoAcidVolume = 135.49
        self.fAverageCrystalSolventContent = 0.47
        self.fAverageSulfurContentPerAminoacid = 0.05
        self.fAverageSulfurConcentration = 314


    def setSymopHome(self, _strSymopHome):
        self.strSymopHome = _strSymopHome


    def getSymopHome(self):
        return self.strSymopHome


    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        EDVerbose.DEBUG("EDPluginControlKappaStrategyv2_0.preProcess...")
        self.edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput("mxv1InputStrategy")[0].getSample()

        if(xsDataSampleCrystalMM is None):
            self.xsDataSampleCopy = XSDataSampleCrystalMM()

        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self.xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput("mxv1InputStrategy")[0].getCrystalRefined()
        if(xsDataCrystal is not None):
            self.xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Raddose is enabled only if the beam flux is set
        if(self.getDataInput("mxv1InputStrategy")[0].getExperimentalCondition().getBeam().getFlux() is None):
            strWarningMessage = EDMessage.WARNING_CANNOT_USE_PLUGIN_03 % ('EDPluginControlKappaStrategyv2_0.preProcess', self.strPluginRaddoseName, "Beam Flux not set")
            EDVerbose.warning(strWarningMessage)
            self.addWarningMessage(strWarningMessage)

        else:
            self.edPluginRaddose = self.loadPlugin(self.strPluginRaddoseName)

            if (self.edPluginRaddose is not None):
                EDVerbose.DEBUG("EDPluginControlKappaStrategyv2_0.preProcess: " + self.strPluginRaddoseName + " Found... setting Data Input")

                strFileSymop = os.path.join(self.getSymopHome(), "symop.lib")

                xsDataStringSpaceGroup = self.getDataInput("mxv1InputStrategy")[0].getDiffractionPlan().getForcedSpaceGroup()
                # Space Group has been forced
                # Prepare chemical composition calculation with the forced Space Group (Space Group Name)
                strNumOperators = None
                strSpaceGroup = None
                if(xsDataStringSpaceGroup is not None):
#.........这里部分代码省略.........

    def testGetXSDataRaddoseInput(self):
        """
        """
        from XSDataCommon import XSDataLength
        from XSDataCommon import XSDataWavelength
        from XSDataCommon import XSDataFlux
        from XSDataCommon import XSDataSize
        from XSDataCommon import XSDataDouble
        from XSDataCommon import XSDataString
        from XSDataCommon import XSDataAngle
        from XSDataCommon import XSDataTime
        from XSDataCommon import XSDataInteger

        from XSDataMXv1   import XSDataBeam
        from XSDataMXv1   import XSDataStructure
        from XSDataMXv1   import XSDataChain
        from XSDataMXv1   import XSDataAtom
        from XSDataMXv1   import XSDataLigand
        from XSDataMXv1   import XSDataCrystal
        from XSDataMXv1   import XSDataSpaceGroup
        from XSDataMXv1   import XSDataSampleCrystalMM
        from XSDataMXv1   import XSDataChemicalCompositionMM
        from XSDataMXv1   import XSDataAtomicComposition
        from XSDataMXv1   import XSDataSolvent
        from XSDataMXv1   import XSDataCell

        from EDHandlerXSDataRaddosev10 import EDHandlerXSDataRaddosev10

        EDFactoryPluginStatic.loadModule("XSDataRaddosev10")
        from XSDataRaddosev10 import XSDataRaddoseInput

        xsDataBeam = XSDataBeam()
        xsDataBeam.setSize(XSDataSize(x=XSDataLength(0.1), y=XSDataLength(0.1)))
        xsDataBeam.setWavelength(XSDataWavelength(2.41))
        xsDataBeam.setFlux(XSDataFlux(1e+12))

        xsDataSample = XSDataSampleCrystalMM()
        xsDataStructure = XSDataStructure()
        xsDataComposition = XSDataChemicalCompositionMM()

        xsDataChain = XSDataChain()
        xsDataChain.setType(XSDataString("protein"))
        xsDataChain.setNumberOfCopies(XSDataDouble(2))
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtom1 = XSDataAtom()
        xsDataAtom1.setSymbol(XSDataString("Se"))
        xsDataAtom1.setNumberOf(XSDataDouble(4))
        xsDataAtomicComposition.addAtom(xsDataAtom1)
        xsDataAtom2 = XSDataAtom()
        xsDataAtom2.setSymbol(XSDataString("S"))
        xsDataAtom2.setNumberOf(XSDataDouble(5))
        xsDataAtomicComposition.addAtom(xsDataAtom2)
        xsDataChain.setHeavyAtoms(xsDataAtomicComposition)
        xsDataChain.setNumberOfMonomers(XSDataDouble(100))
        xsDataStructure.addChain(xsDataChain)

        xsDataChain2 = XSDataChain()
        xsDataChain2.setType(XSDataString("rna"))
        xsDataChain2.setNumberOfCopies(XSDataDouble(1))
        xsDataChain2.setNumberOfMonomers(XSDataDouble(60))
        xsDataStructure.addChain(xsDataChain2)

        xsDataLigand = XSDataLigand()
        xsDataLigand.setNumberOfCopies(XSDataDouble(2))
        xsDataLigand.setNumberOfLightAtoms(XSDataDouble(42))
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtom3 = XSDataAtom()
        xsDataAtom3.setSymbol(XSDataString("Fe"))
        xsDataAtom3.setNumberOf(XSDataDouble(1))
        xsDataAtomicComposition.addAtom(xsDataAtom3)
        xsDataLigand.setHeavyAtoms(xsDataAtomicComposition)
        xsDataStructure.addLigand(xsDataLigand)
        xsDataStructure.setNumberOfCopiesInAsymmetricUnit(XSDataDouble(0.25))

        xsDataSolvent = XSDataSolvent()
        xsDataAtomicComposition = XSDataAtomicComposition()
        xsDataAtomNa = XSDataAtom()
        xsDataAtomNa.setSymbol(XSDataString("Na"))
        xsDataAtomNa.setConcentration(XSDataDouble(1000))
        xsDataAtomicComposition.addAtom(xsDataAtomNa)
        xsDataAtomCl = XSDataAtom()
        xsDataAtomCl.setSymbol(XSDataString("Cl"))
        xsDataAtomCl.setConcentration(XSDataDouble(1000))
        xsDataAtomicComposition.addAtom(xsDataAtomCl)
        xsDataSolvent.setAtoms(xsDataAtomicComposition)

        xsDataComposition.setStructure(xsDataStructure)
        xsDataComposition.setSolvent(xsDataSolvent)
        xsDataSample.setChemicalComposition(xsDataComposition)

        xsDataSample.setSize(XSDataSize(XSDataLength(0.1), XSDataLength(0.1), XSDataLength(0.1)))
        xsDataCell = XSDataCell(angle_alpha=XSDataAngle(90.0),
                                angle_beta=XSDataAngle(90.0),
                                angle_gamma=XSDataAngle(90.0),
                                length_a=XSDataLength(78.9),
                                length_b=XSDataLength(95.162),
                                length_c=XSDataLength(104.087))

        xsDataCrystal = XSDataCrystal()
        xsDataSpaceGroup = XSDataSpaceGroup()
#.........这里部分代码省略.........

class EDPluginControlStrategyv1_2(EDPluginControl):
    """
    The Plugin that controls the strategy step
    """

    def __init__(self):
        """
        """
        EDPluginControl.__init__(self)
        self.setXSDataInputClass(XSDataInputStrategy)

        self._strPluginRaddoseName = "EDPluginRaddosev10"
        self._edPluginRaddose = None
        self._edHandlerXSDataRaddose = None

        self._strPluginBestName = "EDPluginBestv1_2"
        self._edPluginBest = None
        self._edHandlerXSDataBest = None

        self._strPluginPlotGleName = "EDPluginExecPlotGlev1_1"
        self._edPluginPlotGle = None

        self._strCONF_SYMOP_HOME = "symopHome"
        # Default value for the location of the symop table
        self._strSymopHome = None

        self._xsDataSampleCopy = None

        # For default chemical composition
        self._fAverageAminoAcidVolume = 135.49
        self._fAverageCrystalSolventContent = 0.47
        self._fAverageSulfurContentPerAminoacid = 0.05
        self._fAverageSulfurConcentration = 314

        # This varaible determines if Raddose should be executed or not
        self._bEstimateRadiationDamage = None

        # Raddose log file
        self.xsDataFileRaddoseLog = None

        self.roundUpToEven100 = False

    def setSymopHome(self, _strSymopHome):
        self._strSymopHome = _strSymopHome

    def getSymopHome(self):
        return self._strSymopHome

    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        self.DEBUG("EDPluginControlStrategyv1_2.preProcess...")
        self._edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput().getSample()

        if xsDataSampleCrystalMM is None:
            self._xsDataSampleCopy = XSDataSampleCrystalMM()
        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self._xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput().getCrystalRefined()
        if xsDataCrystal is not None:
            self._xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Load the Best plugin
        self._edPluginBest = self.loadPlugin(self._strPluginBestName)
        self._edPluginBest.setBaseDirectory(self.getWorkingDirectory())
        self._edPluginBest.setBaseName(self._strPluginBestName)

        # Load the plot gle plugin
        self._edPluginPlotGle = self.loadPlugin(self._strPluginPlotGleName)

        # Check if radiation damage estimation is required or not in the diffraction plan
        xsDataDiffractionPlan = self.getDataInput().getDiffractionPlan()
        if xsDataDiffractionPlan is not None:
            if xsDataDiffractionPlan.getEstimateRadiationDamage():
                if xsDataDiffractionPlan.getEstimateRadiationDamage().getValue():
                    # Yes, is requested
                    self._bEstimateRadiationDamage = True
                else:
                    # No, is explicitly not requested
                    self._bEstimateRadiationDamage = False
            elif xsDataDiffractionPlan.getStrategyOption() is not None:
                if xsDataDiffractionPlan.getStrategyOption().getValue().find("-DamPar") != -1:
                    # The "-DamPar" option requires estimation of radiation damage
                    self._bEstimateRadiationDamage = True

        # Check if we know what to do with radiation damage
        if self._bEstimateRadiationDamage is None:
            # "Force" the estimation of radiation damage if the flux is present
            if self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None:
                strWarningMessage = (
                    "EDPluginControlStrategyv1_2: Missing flux input - cannot estimate radiation damage."
                )
                self.WARNING(strWarningMessage)
                self.addWarningMessage(strWarningMessage)
#.........这里部分代码省略.........

    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        self.DEBUG("EDPluginControlStrategyv1_2.preProcess...")
        self._edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput().getSample()

        if xsDataSampleCrystalMM is None:
            self._xsDataSampleCopy = XSDataSampleCrystalMM()
        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self._xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput().getCrystalRefined()
        if xsDataCrystal is not None:
            self._xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Load the Best plugin
        self._edPluginBest = self.loadPlugin(self._strPluginBestName)
        self._edPluginBest.setBaseDirectory(self.getWorkingDirectory())
        self._edPluginBest.setBaseName(self._strPluginBestName)

        # Load the plot gle plugin
        self._edPluginPlotGle = self.loadPlugin(self._strPluginPlotGleName)

        # Check if radiation damage estimation is required or not in the diffraction plan
        xsDataDiffractionPlan = self.getDataInput().getDiffractionPlan()
        if xsDataDiffractionPlan is not None:
            if xsDataDiffractionPlan.getEstimateRadiationDamage():
                if xsDataDiffractionPlan.getEstimateRadiationDamage().getValue():
                    # Yes, is requested
                    self._bEstimateRadiationDamage = True
                else:
                    # No, is explicitly not requested
                    self._bEstimateRadiationDamage = False
            elif xsDataDiffractionPlan.getStrategyOption() is not None:
                if xsDataDiffractionPlan.getStrategyOption().getValue().find("-DamPar") != -1:
                    # The "-DamPar" option requires estimation of radiation damage
                    self._bEstimateRadiationDamage = True

        # Check if we know what to do with radiation damage
        if self._bEstimateRadiationDamage is None:
            # "Force" the estimation of radiation damage if the flux is present
            if self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None:
                strWarningMessage = (
                    "EDPluginControlStrategyv1_2: Missing flux input - cannot estimate radiation damage."
                )
                self.WARNING(strWarningMessage)
                self.addWarningMessage(strWarningMessage)
                self._bEstimateRadiationDamage = False
            else:
                self._bEstimateRadiationDamage = True

        if self._bEstimateRadiationDamage:
            if self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None:
                strErrorMessage = "EDPluginControlStrategyv1_2: Missing flux input. Cannot estimate radiation damage"
                self.ERROR(strErrorMessage)
                self.addErrorMessage(strErrorMessage)
                self.setFailure()

        if not self.isFailure():

            self._edPluginRaddose = self.loadPlugin(self._strPluginRaddoseName)

            if self._edPluginRaddose is not None:
                self.DEBUG(
                    "EDPluginControlStrategyv1_2.preProcess: "
                    + self._strPluginRaddoseName
                    + " Found... setting Data Input"
                )

                strFileSymop = os.path.join(self.getSymopHome(), "symop.lib")

                xsDataStringSpaceGroup = self.getDataInput().getDiffractionPlan().getForcedSpaceGroup()
                # Space Group has been forced
                # Prepare chemical composition calculation with the forced Space Group (Space Group Name)
                bSpaceGroupForced = False
                if xsDataStringSpaceGroup is not None:
                    strSpaceGroup = xsDataStringSpaceGroup.getValue().upper().replace(" ", "")
                    if strSpaceGroup != "":
                        self.DEBUG("EDPluginControlStrategyv1_2.preProcess: Forced Space Group Found: " + strSpaceGroup)
                        try:
                            strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(
                                strSpaceGroup, strFileSymop
                            )
                            bSpaceGroupForced = True
                        except Exception as detail:
                            strErrorMessage = "EDPluginControlStrategyv1_2: Problem to calculate Number of symmetry operators: {0}".format(
                                detail
                            )
                            self.error(strErrorMessage)
                            self.addErrorMessage(strErrorMessage)
                            raise RuntimeError(strErrorMessage)
                if not bSpaceGroupForced:
                    # Space Group has NOT been forced
                    xsDataStringSpaceGroup = self._xsDataSampleCopy.getCrystal().getSpaceGroup().getName()
                    if xsDataStringSpaceGroup is not None:
#.........这里部分代码省略.........

    def preProcess(self, _edObject=None):
        """
        Gets the Configuration Parameters, if found, overrides default parameters
        """
        EDPluginControl.preProcess(self, _edObject)
        EDVerbose.DEBUG("EDPluginControlStrategyv1_2.preProcess...")
        self.__edPluginRaddose = None

        xsDataSampleCrystalMM = self.getDataInput().getSample()

        if(xsDataSampleCrystalMM is None):
            self.__xsDataSampleCopy = XSDataSampleCrystalMM()
        else:
            strXmlStringDataSample = xsDataSampleCrystalMM.marshal()
            self.__xsDataSampleCopy = XSDataSampleCrystalMM.parseString(strXmlStringDataSample)

        xsDataCrystal = self.getDataInput().getCrystalRefined()
        if(xsDataCrystal is not None):
            self.__xsDataSampleCopy.setCrystal(xsDataCrystal)

        # Load the Best plugin
        self.__edPluginBest = self.loadPlugin(self.__strPluginBestName)
        self.__edPluginBest.setBaseDirectory(self.getWorkingDirectory())
        self.__edPluginBest.setBaseName(self.__strPluginBestName)

        # Check if radiation damage estimation is required or not in the diffraction plan
        xsDataDiffractionPlan = self.getDataInput().getDiffractionPlan()
        if xsDataDiffractionPlan is not None:
            if xsDataDiffractionPlan.getEstimateRadiationDamage():
                if xsDataDiffractionPlan.getEstimateRadiationDamage().getValue():
                    # Yes, is requested
                    self.__bEstimateRadiationDamage = True
                else:
                    # No, is explicitly not requested
                    self.__bEstimateRadiationDamage = False
            elif xsDataDiffractionPlan.getStrategyOption() is not None:
                if xsDataDiffractionPlan.getStrategyOption().getValue().find("-DamPar") != -1:
                    # The "-DamPar" option requires estimation of radiation damage
                    self.__bEstimateRadiationDamage = True

        # Check if we know what to do with radiation damage
        if self.__bEstimateRadiationDamage is None:
            # "Force" the estimation of radiation damage if the flux is present
            if self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None:
                strWarningMessage = "EDPluginControlStrategyv1_2: Missing flux input - cannot estimate radiation damage."
                EDVerbose.WARNING(strWarningMessage)
                self.addWarningMessage(strWarningMessage)
                self.__bEstimateRadiationDamage = False
            else:
                self.__bEstimateRadiationDamage = True


        if self.__bEstimateRadiationDamage:
            if self.getDataInput().getExperimentalCondition().getBeam().getFlux() is None:
                strErrorMessage = "EDPluginControlStrategyv1_2: Missing flux input. Cannot estimate radiation damage"
                EDVerbose.ERROR(strErrorMessage)
                self.addErrorMessage(strErrorMessage)
                self.setFailure()

        if not self.isFailure():

            self.__edPluginRaddose = self.loadPlugin(self.__strPluginRaddoseName)

            if (self.__edPluginRaddose is not None):
                EDVerbose.DEBUG("EDPluginControlStrategyv1_2.preProcess: " + self.__strPluginRaddoseName + " Found... setting Data Input")

                strFileSymop = os.path.join(self.getSymopHome(), "symop.lib")

                xsDataStringSpaceGroup = self.getDataInput().getDiffractionPlan().getForcedSpaceGroup()
                # Space Group has been forced
                # Prepare chemical composition calculation with the forced Space Group (Space Group Name)
                if(xsDataStringSpaceGroup is not None):
                    strSpaceGroup = xsDataStringSpaceGroup.getValue().upper()
                    EDVerbose.DEBUG("EDPluginControlStrategyv1_2.preProcess: Forced Space Group Found: " + strSpaceGroup)
                    try:
                        strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(strSpaceGroup, strFileSymop)
                    except Exception, detail:
                        strErrorMessage = EDMessage.ERROR_EXECUTION_03 % ('EDPluginControlStrategyv1_2.preProcess', "Problem to calculate Number of symmetry operators", detail)
                        EDVerbose.error(strErrorMessage)
                        self.addErrorMessage(strErrorMessage)
                        raise RuntimeError, strErrorMessage
                # Space Group has NOT been forced
                else:
                    xsDataStringSpaceGroup = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getName()
                    if (xsDataStringSpaceGroup is not None):
                        # Prepare chemical composition calculation with the Space Group calculated by indexing (Space Group Name)
                        strSpaceGroupName = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getName().getValue()
                        EDVerbose.DEBUG("EDPluginControlStrategyv1_2.preProcess: Space Group IT Name found by indexing: " + strSpaceGroupName)
                        try:
                            strNumOperators = EDUtilsSymmetry.getNumberOfSymmetryOperatorsFromSpaceGroupName(strSpaceGroupName, strFileSymop)
                        except Exception, detail:
                            strErrorMessage = EDMessage.ERROR_EXECUTION_03 % ('EDPluginControlStrategyv1_2.preProcess', "Problem to calculate Number of symmetry operators", detail)
                            EDVerbose.error(strErrorMessage)
                            self.addErrorMessage(strErrorMessage)
                            raise RuntimeError, strErrorMessage
                    else:
                        # Prepare chemical composition calculation with the Space Group calculated by indexing (Space Group IT number)
                        iSpaceGroupITNumber = self.__xsDataSampleCopy.getCrystal().getSpaceGroup().getITNumber().getValue()
                        EDVerbose.DEBUG("EDPluginControlStrategyv1_2.preProcess: Space Group IT Number Found by indexing: %d" % iSpaceGroupITNumber)
                        try:
#.........这里部分代码省略.........