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) 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)
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.__fDoseLimit is None): xsDataDiffractionPlan.setDoseLimit(XSDataDouble(self.__fDoseLimit)) if (not self.__fAimedCompleteness is None): xsDataDiffractionPlan.setAimedCompleteness( XSDataDouble(self.__fAimedCompleteness)) if (not self.__fAimedMultiplicity is None): xsDataDiffractionPlan.setAimedMultiplicity( XSDataDouble(self.__fAimedMultiplicity)) if (not self.__fAimedResolution is None): xsDataDiffractionPlan.setAimedResolution( XSDataDouble(self.__fAimedResolution)) 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")