当前位置: 首页>>代码示例>>Python>>正文


Python XSDataDiffractionPlan.setForcedSpaceGroup方法代码示例

本文整理汇总了Python中XSDataMXv1.XSDataDiffractionPlan.setForcedSpaceGroup方法的典型用法代码示例。如果您正苦于以下问题:Python XSDataDiffractionPlan.setForcedSpaceGroup方法的具体用法?Python XSDataDiffractionPlan.setForcedSpaceGroup怎么用?Python XSDataDiffractionPlan.setForcedSpaceGroup使用的例子?那么, 这里精选的方法代码示例或许可以为您提供帮助。您也可以进一步了解该方法所在XSDataMXv1.XSDataDiffractionPlan的用法示例。


在下文中一共展示了XSDataDiffractionPlan.setForcedSpaceGroup方法的5个代码示例,这些例子默认根据受欢迎程度排序。您可以为喜欢或者感觉有用的代码点赞,您的评价将有助于系统推荐出更棒的Python代码示例。

示例1: setPluginInput

# 需要导入模块: from XSDataMXv1 import XSDataDiffractionPlan [as 别名]
# 或者: from XSDataMXv1.XSDataDiffractionPlan import setForcedSpaceGroup [as 别名]
    def setPluginInput(self, _edPlugin):
        xsDataDiffractionPlan = XSDataDiffractionPlan()
        if (not self.__fMaxExposureTimePerDataCollection is None):
            xsDataDiffractionPlan.setMaxExposureTimePerDataCollection(XSDataTime(self.__fMaxExposureTimePerDataCollection))
        if (not self.__strForcedSpaceGroup is None):
            xsDataDiffractionPlan.setForcedSpaceGroup(XSDataString(self.__strForcedSpaceGroup))
        if (not self.__bAnomalousData is None):
            xsDataDiffractionPlan.setAnomalousData(XSDataBoolean(self.__bAnomalousData))
        if (not self.__strStrategyOption is None):
            xsDataDiffractionPlan.setStrategyOption(XSDataString(self.__strStrategyOption))
        if (not self.__strComplexity is None):
            xsDataDiffractionPlan.setComplexity(XSDataString(self.__strComplexity))
        _edPlugin.setDataInput(xsDataDiffractionPlan, "diffractionPlan")

        if (not self.__listImagePaths is None):
            for strImagePath in self.__listImagePaths:
                _edPlugin.setDataInput(XSDataString(strImagePath), "imagePaths")

        if (not self.__xsDataInputCharacterisation is None):
            _edPlugin.setDataInput(self.__xsDataInputCharacterisation, "inputCharacterisation")
        if (not self.__fFlux is None):
            _edPlugin.setDataInput(XSDataFloat(self.__fFlux), "flux")
        if (not self.__fMinExposureTimePerImage is None):
            _edPlugin.setDataInput(XSDataFloat(self.__fMinExposureTimePerImage), "minExposureTimePerImage")
        if (not self.__fBeamSize is None):
            _edPlugin.setDataInput(XSDataFloat(self.__fBeamSize), "beamSize")
        if (not self.__bTemplateMode is None):
            _edPlugin.setDataInput(XSDataBoolean(self.__bTemplateMode), "templateMode")
        if (not self.__strGeneratedTemplateFile is None):
            _edPlugin.setDataInput(XSDataString(self.__strGeneratedTemplateFile), "generatedTemplateFile")
        if (not self.__strResultsFilePath is None):
            _edPlugin.setDataInput(XSDataString(self.__strResultsFilePath), "resultsFilePath")
        if (not self.__fBeamPosX is None):
            _edPlugin.setDataInput(XSDataFloat(self.__fBeamPosX), "beamPosX")
        if (not self.__fBeamPosY is None):
            _edPlugin.setDataInput(XSDataFloat(self.__fBeamPosY), "beamPosY")
        if (not self.__iDataCollectionId is None):
            _edPlugin.setDataInput(XSDataInteger(self.__iDataCollectionId), "dataCollectionId")
        if (not self.__strShortComments is None):
            _edPlugin.setDataInput(XSDataString(self.__strShortComments), "shortComments")
        if (not self.__strComments is None):
            _edPlugin.setDataInput(XSDataString(self.__strComments), "comments")
        if (not self.__fTransmission is None):
            _edPlugin.setDataInput(XSDataDouble(self.__fTransmission), "transmission")
开发者ID:IvarsKarpics,项目名称:edna-mx,代码行数:46,代码来源:EDApplicationMXv1Characterisation.py

示例2: createInputCharacterisationFromSubWedges

# 需要导入模块: from XSDataMXv1 import XSDataDiffractionPlan [as 别名]
# 或者: from XSDataMXv1.XSDataDiffractionPlan import setForcedSpaceGroup [as 别名]
 def createInputCharacterisationFromSubWedges(self):
     self.DEBUG("EDPluginControlInterfacev2_0.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)
     xsDataDiffractionPlan = XSDataDiffractionPlan()
     if (not xsDataResultSubWedgeAssemble is None):
         pyListSubWedge = xsDataResultSubWedgeAssemble.getSubWedge()
         xsDataCollection.setSubWedge(pyListSubWedge)
         for xsDataSubWedge in pyListSubWedge:
             if (self.strComplexity is not None):
                 xsDataDiffractionPlan.setComplexity(XSDataString(self.strComplexity))
             if (self.fFlux is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setFlux(XSDataFloat(self.fFlux))
             if (self.fBeamSize is not None):
                 xsDataSize = XSDataSize()
                 xsDataSize.setX(XSDataLength(self.fBeamSize))
                 xsDataSize.setY(XSDataLength(self.fBeamSize))
                 xsDataSubWedge.getExperimentalCondition().getBeam().setSize(xsDataSize)
             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(XSDataFloat(self.fMinExposureTimePerImage))
             if (self.fTransmission is not None):
                 xsDataSubWedge.getExperimentalCondition().getBeam().setTransmission(XSDataDouble(self.fTransmission))
     if (self.strForcedSpaceGroup is not None):
         xsDataDiffractionPlan.setForcedSpaceGroup(XSDataString(self.strForcedSpaceGroup))
     xsDataDiffractionPlan.setAnomalousData(XSDataBoolean(self.bAnomalousData))
     xsDataDiffractionPlan.setMaxExposureTimePerDataCollection(XSDataTime(self.fMaxExposureTimePerDataCollection))
     if (self.strStrategyOption is not None):
         xsDataDiffractionPlan.setStrategyOption(XSDataString(self.strStrategyOption))
     xsDataCollection.setDiffractionPlan(xsDataDiffractionPlan)
     self.xsDataInputCharacterisation.setDataCollection(xsDataCollection)
开发者ID:IvarsKarpics,项目名称:edna-mx,代码行数:39,代码来源:EDPluginControlInterfacev2_0.py

示例3: EDPluginControlInterfacev1_3

# 需要导入模块: from XSDataMXv1 import XSDataDiffractionPlan [as 别名]
# 或者: from XSDataMXv1.XSDataDiffractionPlan import setForcedSpaceGroup [as 别名]

#.........这里部分代码省略.........
        # 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 generateTemplateFile(self, _edPlugin):
        self.DEBUG("EDPluginControlInterfacev1_3.generateTemplateFile")
        self.createInputCharacterisationFromSubWedges()
        if(self.strGeneratedTemplateFile is None):
            self.screen("No argument for command line --generateTemplate key word found!")
        elif (self.xsDataInputCharacterisation is None):
            self.screen("ERROR! Cannot generate template file %s, please check the log files." % self.strGeneratedTemplateFile)
        else:
            self.screen("Generating xml template input file for edna: " + self.strGeneratedTemplateFile + "...")
            self.xsDataInputCharacterisation.exportToFile(self.strGeneratedTemplateFile)


    def doSubWedgeAssembleSUCCESS(self, _edPlugin):
        self.DEBUG("EDPluginControlInterfacev1_3.doSubWedgeAssembleSUCCESS")
        self.createInputCharacterisationFromSubWedges()
        self.runCharacterisationPlugin(_edPlugin)

    def doSubWedgeAssembleFAILURE(self, _edPlugin):
        self.DEBUG("EDPluginControlInterfacev1_3.doSubWedgeAssembleFAILURE")
        self.screen("Execution of " + self.strEDPluginControlSubWedgeAssembleName + "  failed.")
        self.screen("Please inspect the log file for further information.")
        self.setFailure()
开发者ID:IvarsKarpics,项目名称:edna-mx,代码行数:70,代码来源:EDPluginControlInterfacev1_3.py

示例4: testSetDataModelInput

# 需要导入模块: from XSDataMXv1 import XSDataDiffractionPlan [as 别名]
# 或者: from XSDataMXv1.XSDataDiffractionPlan import setForcedSpaceGroup [as 别名]

#.........这里部分代码省略.........

        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)

        xsDataSampleCrystalMM.setSize(XSDataSize(XSDataLength(0.2), XSDataLength(0.2), XSDataLength(0.2)))
        xsDataSampleCrystalMM.setSusceptibility(XSDataFloat(1.5))
        xsDataSampleCrystalMM.setShape(XSDataFloat(2))

        xsDataInputCCP4i.setSample(xsDataSampleCrystalMM)

        from XSDataMXv1 import XSDataDiffractionPlan

        xsDataDiffractionPlan = XSDataDiffractionPlan()

        xsDataDiffractionPlan.setAimedCompleteness(XSDataFloat(95.5))
        xsDataDiffractionPlan.setAimedIOverSigmaAtHighestResolution(XSDataFloat(2.5))
        xsDataDiffractionPlan.setAimedMultiplicity(XSDataFloat(95.5))
        xsDataDiffractionPlan.setAimedResolution(XSDataFloat(3))
        xsDataDiffractionPlan.setComplexity(XSDataString("full"))
        xsDataDiffractionPlan.setForcedSpaceGroup(XSDataString("P222"))
        xsDataDiffractionPlan.setMaxExposureTimePerDataCollection(XSDataFloat(10000))

        xsDataInputCCP4i.setDiffractionPlan(xsDataDiffractionPlan)

        from XSDataCommon import XSDataFile

        listInputDataFile = []
        xsDataFile = XSDataFile(XSDataString(self.strXSDataGenerateTemplateFile))
        listInputDataFile.append(xsDataFile)
        xsDataInputCCP4i.setDataFile(listInputDataFile)
开发者ID:IvarsKarpics,项目名称:edna-mx,代码行数:104,代码来源:EDTestCasePluginUnitCCP4iv1_1.py

示例5: EDPluginControlInterfacev1_2

# 需要导入模块: from XSDataMXv1 import XSDataDiffractionPlan [as 别名]
# 或者: from XSDataMXv1.XSDataDiffractionPlan import setForcedSpaceGroup [as 别名]

#.........这里部分代码省略.........
        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.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 generateTemplateFile(self, _edPlugin):
        EDVerbose.DEBUG("EDPluginControlInterfacev1_2.generateTemplateFile")
        self.createInputCharacterisationFromSubWedges()
        if(self.strGeneratedTemplateFile is None):
            EDVerbose.screen("No argument for command line --generateTemplate key word found!")
        elif (self.xsDataInputCharacterisation is None):
            EDVerbose.screen("ERROR! Cannot generate template file %s, please check the log files." % self.strGeneratedTemplateFile)
        else:
            EDVerbose.screen("Generating xml template input file for edna: " + self.strGeneratedTemplateFile + "...")
            self.xsDataInputCharacterisation.exportToFile(self.strGeneratedTemplateFile)


    def doSubWedgeAssembleSUCCESS(self, _edPlugin):
        EDVerbose.DEBUG("EDPluginControlInterfacev1_2.doSubWedgeAssembleSUCCESS")
        self.createInputCharacterisationFromSubWedges()
        self.runCharacterisationPlugin(_edPlugin)

    def doSubWedgeAssembleFAILURE(self, _edPlugin):
        EDVerbose.DEBUG("EDPluginControlInterfacev1_2.doSubWedgeAssembleFAILURE")
        EDVerbose.screen("Execution of " + self.strEDPluginControlSubWedgeAssembleName + "  failed.")
        EDVerbose.screen("Please inspect the log file for further information.")
        self.setFailure()
开发者ID:antolinos,项目名称:edna,代码行数:70,代码来源:EDPluginControlInterfacev1_2.py


注:本文中的XSDataMXv1.XSDataDiffractionPlan.setForcedSpaceGroup方法示例由纯净天空整理自Github/MSDocs等开源代码及文档管理平台,相关代码片段筛选自各路编程大神贡献的开源项目,源码版权归原作者所有,传播和使用请参考对应项目的License;未经允许,请勿转载。