def process(self, _edObject=None): EDPluginExec.process(self) self.DEBUG("EDPluginExecReadImageHeaderEiger4Mv10.process") xsDataInputReadImageHeader = self.getDataInput() xsDataFile = xsDataInputReadImageHeader.getImage() strPath = xsDataFile.getPath().getValue() dictEiger4MHeader = self.readHeaderEiger4M(strPath) if (dictEiger4MHeader is None): strErrorMessage = "EDPluginExecReadImageHeaderEiger4Mv10.process : Cannot read header : %s" % strPath self.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() else: xsDataExperimentalCondition = XSDataExperimentalCondition() xsDataDetector = XSDataDetector() iNoPixelsX = 2070 iNoPixelsY = 2167 xsDataDetector.setNumberPixelX(XSDataInteger(iNoPixelsX)) xsDataDetector.setNumberPixelY(XSDataInteger(iNoPixelsY)) # Pixel size listPixelSizeXY = dictEiger4MHeader[ "Pixel_size" ].split(" ") fPixelSizeX = float(listPixelSizeXY[0]) * 1000 xsDataDetector.setPixelSizeX(XSDataLength(fPixelSizeX)) fPixelSizeY = float(listPixelSizeXY[3]) * 1000 xsDataDetector.setPixelSizeY(XSDataLength(fPixelSizeY)) # Beam position listBeamPosition = dictEiger4MHeader["Beam_xy"].replace("(", " ").replace(")", " ").replace(",", " ").split() fBeamPositionX = float(listBeamPosition[1]) * fPixelSizeX fBeamPositionY = float(listBeamPosition[0]) * fPixelSizeY xsDataDetector.setBeamPositionX(XSDataLength(fBeamPositionX)) xsDataDetector.setBeamPositionY(XSDataLength(fBeamPositionY)) fDistance = float(dictEiger4MHeader[ "Detector_distance" ].split(" ")[0]) * 1000 xsDataDetector.setDistance(XSDataLength(fDistance)) # xsDataDetector.setNumberBytesInHeader(XSDataInteger(float(dictEiger4MHeader[ "header_size" ]))) xsDataDetector.setSerialNumber(XSDataString(dictEiger4MHeader[ "Detector:" ])) # #xsDataDetector.setBin( XSDataString( dictEiger4MHeader[ "BIN" ] ) ) ) # #xsDataDetector.setDataType( XSDataString( dictEiger4MHeader[ "TYPE" ] ) ) ) # #xsDataDetector.setByteOrder( XSDataString( dictEiger4MHeader[ "BYTE_ORDER" ] ) ) ) # xsDataDetector.setImageSaturation(XSDataInteger(int(dictEiger4MHeader[ "saturation_level" ]))) xsDataDetector.setName(XSDataString("EIGER 4M")) xsDataDetector.setType(XSDataString("eiger4m")) xsDataExperimentalCondition.setDetector(xsDataDetector) # Beam object xsDataBeam = XSDataBeam() xsDataBeam.setWavelength(XSDataWavelength(float(dictEiger4MHeader[ "Wavelength" ].split(" ")[0]))) xsDataBeam.setExposureTime(XSDataTime(float(dictEiger4MHeader[ "Exposure_time" ].split(" ")[0]))) xsDataExperimentalCondition.setBeam(xsDataBeam) # Goniostat object xsDataGoniostat = XSDataGoniostat() fRotationAxisStart = float(dictEiger4MHeader[ "Start_angle" ].split(" ")[0]) fOscillationWidth = float(dictEiger4MHeader[ "Angle_increment" ].split(" ")[0]) xsDataGoniostat.setRotationAxisStart(XSDataAngle(fRotationAxisStart)) xsDataGoniostat.setRotationAxisEnd(XSDataAngle(fRotationAxisStart + fOscillationWidth)) xsDataGoniostat.setOscillationWidth(XSDataAngle(fOscillationWidth)) xsDataExperimentalCondition.setGoniostat(xsDataGoniostat) # # Create the image object xsDataImage = XSDataImage() xsDataImage.setPath(XSDataString(strPath)) if "DateTime" in dictEiger4MHeader: strTimeStamp = dictEiger4MHeader[ "DateTime" ] xsDataImage.setDate(XSDataString(strTimeStamp)) iImageNumber = EDUtilsImage.getImageNumber(strPath) xsDataImage.setNumber(XSDataInteger(iImageNumber)) xsDataSubWedge = XSDataSubWedge() xsDataSubWedge.setExperimentalCondition(xsDataExperimentalCondition) xsDataSubWedge.addImage(xsDataImage) self.__xsDataResultReadImageHeader = XSDataResultReadImageHeader() self.__xsDataResultReadImageHeader.setSubWedge(xsDataSubWedge)
def process(self, _edObject=None): EDPluginExec.process(self) EDVerbose.DEBUG("EDPluginExecReadImageHeaderPilatus2Mv10.process") xsDataInputReadImageHeader = self.getDataInput() xsDataFile = xsDataInputReadImageHeader.getImage() strPath = xsDataFile.getPath().getValue() dictPilatus2MHeader = self.readHeaderPilatus2M(strPath) if (dictPilatus2MHeader is None): strErrorMessage = "EDPluginExecReadImageHeaderPilatus2Mv10.process : Cannot read header : %s" % strPath EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() else: xsDataExperimentalCondition = XSDataExperimentalCondition() xsDataDetector = XSDataDetector() iNoPixelsX = 1475 iNoPixelsY = 1679 xsDataDetector.setNumberPixelX(XSDataInteger(iNoPixelsX)) xsDataDetector.setNumberPixelY(XSDataInteger(iNoPixelsY)) # Pixel size listPixelSizeXY = dictPilatus2MHeader[ "Pixel_size" ].split(" ") fPixelSizeX = float(listPixelSizeXY[0]) * 1000 xsDataDetector.setPixelSizeX(XSDataLength(fPixelSizeX)) fPixelSizeY = float(listPixelSizeXY[3]) * 1000 xsDataDetector.setPixelSizeY(XSDataLength(fPixelSizeY)) # Beam position listBeamPosition = dictPilatus2MHeader["Beam_xy"].replace("(", " ").replace(")", " ").replace(",", " ").split() fBeamPositionX = float(listBeamPosition[1]) * fPixelSizeX fBeamPositionY = float(listBeamPosition[0]) * fPixelSizeY xsDataDetector.setBeamPositionX(XSDataLength(fBeamPositionX)) xsDataDetector.setBeamPositionY(XSDataLength(fBeamPositionY)) fDistance = float(dictPilatus2MHeader[ "Detector_distance" ].split(" ")[0]) * 1000 xsDataDetector.setDistance(XSDataLength(fDistance)) # xsDataDetector.setNumberBytesInHeader(XSDataInteger(float(dictPilatus2MHeader[ "header_size" ]))) xsDataDetector.setSerialNumber(XSDataString(dictPilatus2MHeader[ "Detector:" ])) # #xsDataDetector.setBin( XSDataString( dictPilatus2MHeader[ "BIN" ] ) ) ) # #xsDataDetector.setDataType( XSDataString( dictPilatus2MHeader[ "TYPE" ] ) ) ) # #xsDataDetector.setByteOrder( XSDataString( dictPilatus2MHeader[ "BYTE_ORDER" ] ) ) ) # xsDataDetector.setImageSaturation(XSDataInteger(int(dictPilatus2MHeader[ "saturation_level" ]))) xsDataDetector.setName(XSDataString("PILATUS2 3M")) xsDataDetector.setType(XSDataString("pilatus2m")) xsDataExperimentalCondition.setDetector(xsDataDetector) # Beam object xsDataBeam = XSDataBeam() xsDataBeam.setWavelength(XSDataWavelength(float(dictPilatus2MHeader[ "Wavelength" ].split(" ")[0]))) xsDataBeam.setExposureTime(XSDataTime(float(dictPilatus2MHeader[ "Exposure_time" ].split(" ")[0]))) xsDataExperimentalCondition.setBeam(xsDataBeam) # Goniostat object xsDataGoniostat = XSDataGoniostat() fRotationAxisStart = float(dictPilatus2MHeader[ "Start_angle" ].split(" ")[0]) fOscillationWidth = float(dictPilatus2MHeader[ "Angle_increment" ].split(" ")[0]) xsDataGoniostat.setRotationAxisStart(XSDataAngle(fRotationAxisStart)) xsDataGoniostat.setRotationAxisEnd(XSDataAngle(fRotationAxisStart + fOscillationWidth)) xsDataGoniostat.setOscillationWidth(XSDataAngle(fOscillationWidth)) xsDataExperimentalCondition.setGoniostat(xsDataGoniostat) # # Create the image object xsDataImage = XSDataImage() xsDataImage.setPath(XSDataString(strPath)) if "DateTime" in dictPilatus2MHeader: strTimeStamp = dictPilatus2MHeader[ "DateTime" ] xsDataImage.setDate(XSDataString(strTimeStamp)) iImageNumber = EDUtilsImage.getImageNumber(strPath) xsDataImage.setNumber(XSDataInteger(iImageNumber)) xsDataSubWedge = XSDataSubWedge() xsDataSubWedge.setExperimentalCondition(xsDataExperimentalCondition) xsDataSubWedge.addImage(xsDataImage) self.__xsDataResultReadImageHeader = XSDataResultReadImageHeader() self.__xsDataResultReadImageHeader.setSubWedge(xsDataSubWedge)
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))) 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) xsDataSpaceGroup = XSDataSpaceGroup() xsDataSpaceGroup.setITNumber(XSDataInteger(16)) xsDataCrystal.setSpaceGroup(xsDataSpaceGroup) xsDataSampleCrystalMM.setSusceptibility(XSDataDouble(1.5)) xsDataStrategy.setCrystalRefined(xsDataCrystal) xsDataStrategy.setSample(xsDataSampleCrystalMM) xsDataStrategy.exportToFile(self.strObtainedInputFile) pyStrExpectedInput = self.readAndParseFile(self.strReferenceInputFile) pyStrObtainedInput = self.readAndParseFile(self.strObtainedInputFile) xsDataInputExpected = XSDataInputStrategy.parseString( pyStrExpectedInput) xsDataInputObtained = XSDataInputStrategy.parseString( pyStrObtainedInput) EDAssert.equal(xsDataInputExpected.marshal(), xsDataInputObtained.marshal())
def process(self, _edObject=None): EDPluginExec.process(self) EDVerbose.DEBUG("*** EDPluginExecReadImageHeaderADSCv10.process") xsDataInputReadImageHeader = self.getDataInput() xsDataFile = xsDataInputReadImageHeader.getImage() strPath = xsDataFile.getPath().getValue() strAbsolutePath = os.path.abspath(strPath) dictHeader = self.readHeaderADSC(strPath) if (dictHeader is None): strErrorMessage = "EDPluginExecReadImageHeaderADSCv10.process : error when reading header from %s" % strAbsolutePath EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() else: xsDataExperimentalCondition = XSDataExperimentalCondition() xsDataDetector = XSDataDetector() xsDataDetector.setBeamPositionX(XSDataLength(float(dictHeader[ "BEAM_CENTER_X" ]))) xsDataDetector.setBeamPositionY(XSDataLength(float(dictHeader[ "BEAM_CENTER_Y" ]))) xsDataDetector.setDistance(XSDataLength(float(dictHeader[ "DISTANCE" ]))) fPixelSize = float(dictHeader[ "PIXEL_SIZE" ]) xsDataDetector.setPixelSizeX(XSDataLength(fPixelSize)) xsDataDetector.setPixelSizeY(XSDataLength(fPixelSize)) if "TWOTHETA" in dictHeader.keys(): xsDataDetector.setTwoTheta(XSDataAngle(float(dictHeader[ "TWOTHETA" ]))) xsDataDetector.setNumberBytesInHeader(XSDataInteger(float(dictHeader[ "HEADER_BYTES" ]))) xsDataDetector.setSerialNumber(XSDataString(dictHeader[ "DETECTOR_SN" ])) xsDataDetector.setNumberPixelX(XSDataInteger(int(dictHeader[ "SIZE1" ]))) xsDataDetector.setNumberPixelY(XSDataInteger(int(dictHeader[ "SIZE2" ]))) xsDataDetector.setBin(XSDataString(dictHeader[ "BIN" ])) xsDataDetector.setDataType(XSDataString(dictHeader[ "TYPE" ])) xsDataDetector.setByteOrder(XSDataString(dictHeader[ "BYTE_ORDER" ])) if "CCD_IMAGE_SATURATION" in dictHeader.keys(): xsDataDetector.setImageSaturation(XSDataInteger(int(dictHeader[ "CCD_IMAGE_SATURATION" ]))) # Determine type of detector... iNoPixelsX = xsDataDetector.getNumberPixelX().getValue() iNoPixelsY = xsDataDetector.getNumberPixelY().getValue() if (iNoPixelsX == 2304 and iNoPixelsY == 2304): xsDataDetector.setName(XSDataString("ADSC Q4")) xsDataDetector.setType(XSDataString("q4")) elif (iNoPixelsX == 1152 and iNoPixelsY == 1152): xsDataDetector.setName(XSDataString("ADSC Q4 bin 2x2")) xsDataDetector.setType(XSDataString("q4-2x")) elif (iNoPixelsX == 4096 and iNoPixelsY == 4096): xsDataDetector.setName(XSDataString("ADSC Q210")) xsDataDetector.setType(XSDataString("q210")) elif (iNoPixelsX == 2048 and iNoPixelsY == 2048): xsDataDetector.setName(XSDataString("ADSC Q210 bin 2x2")) xsDataDetector.setType(XSDataString("q210-2x")) elif (iNoPixelsX == 6144 and iNoPixelsY == 6144): xsDataDetector.setName(XSDataString("ADSC Q315")) xsDataDetector.setType(XSDataString("q315")) elif (iNoPixelsX == 3072 and iNoPixelsY == 3072): xsDataDetector.setName(XSDataString("ADSC Q315 bin 2x2")) xsDataDetector.setType(XSDataString("q315-2x")) else: strErrorMessage = EDMessage.ERROR_DATA_HANDLER_02 % ("EDPluginExecReadImageHeaderADSCv10.process", "Unknown detector type") EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) raise RuntimeError, strErrorMessage xsDataExperimentalCondition.setDetector(xsDataDetector) # Beam object xsDataBeam = XSDataBeam() xsDataBeam.setWavelength(XSDataWavelength(float(dictHeader[ "WAVELENGTH" ]))) xsDataBeam.setExposureTime(XSDataTime(float(dictHeader[ "TIME" ]))) xsDataExperimentalCondition.setBeam(xsDataBeam) # Goniostat object xsDataGoniostat = XSDataGoniostat() fRotationAxisStart = float(dictHeader[ "OSC_START" ]) fOscillationWidth = float(dictHeader[ "OSC_RANGE" ]) xsDataGoniostat.setRotationAxisStart(XSDataAngle(fRotationAxisStart)) xsDataGoniostat.setRotationAxisEnd(XSDataAngle(fRotationAxisStart + fOscillationWidth)) xsDataGoniostat.setOscillationWidth(XSDataAngle(fOscillationWidth)) strRotationAxis = None if ("AXIS" in dictHeader.keys()): strRotationAxis = dictHeader[ "AXIS" ] elif ("OSC_AXIS" in dictHeader.keys()): strRotationAxis = dictHeader[ "OSC_AXIS" ] else: strErrorMessage = "EDPluginExecReadImageHeaderADSCv10.process : Neither AXIS nor OSC_AXIS header item found." EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() xsDataGoniostat.setRotationAxis(XSDataString(strRotationAxis)) xsDataExperimentalCondition.setGoniostat(xsDataGoniostat) # Create the image object xsDataImage = XSDataImage() xsDataImage.setPath(XSDataString(strAbsolutePath)) xsDataImage.setDate(XSDataString(dictHeader[ "DATE" ])) strFileName = os.path.basename(strPath) iImageNumber = EDUtilsImage.getImageNumber(strFileName) xsDataImage.setNumber(XSDataInteger(iImageNumber)) xsDataSubWedge = XSDataSubWedge() xsDataSubWedge.setExperimentalCondition(xsDataExperimentalCondition) xsDataSubWedge.addImage(xsDataImage) self.__xsDataResultReadImageHeader = XSDataResultReadImageHeader() self.__xsDataResultReadImageHeader.setSubWedge(xsDataSubWedge)
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))) 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) xsDataSpaceGroup = XSDataSpaceGroup() xsDataSpaceGroup.setITNumber(XSDataInteger(16)) xsDataCrystal.setSpaceGroup(xsDataSpaceGroup) xsDataSampleCrystalMM.setSusceptibility(XSDataDouble(1.5)) xsDataStrategy.setCrystalRefined(xsDataCrystal) xsDataStrategy.setSample(xsDataSampleCrystalMM) xsDataStrategy.exportToFile(self.strObtainedInputFile) pyStrExpectedInput = self.readAndParseFile (self.strReferenceInputFile) pyStrObtainedInput = self.readAndParseFile (self.strObtainedInputFile) xsDataInputExpected = XSDataInputStrategy.parseString(pyStrExpectedInput) xsDataInputObtained = XSDataInputStrategy.parseString(pyStrObtainedInput) EDAssert.equal(xsDataInputExpected.marshal(), xsDataInputObtained.marshal())
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() xsDataCrystal.setCell(xsDataCell) xsDataSpaceGroup.setITNumber(XSDataInteger(16)) xsDataCrystal.setSpaceGroup(xsDataSpaceGroup) xsDataSample.setCrystal(xsDataCrystal) iNumSymOperators = 4 xsDataRaddosev01Input = EDHandlerXSDataRaddosev10().getXSDataRaddoseInput(xsDataBeam, xsDataSample, iNumSymOperators) xsDataRaddosev01Input.exportToFile(self.strObtainedInputFile2) strExpectedInput = EDUtilsTest.readAndParseFile (self.strReferenceInputFile2) strObtainedInput = EDUtilsTest.readAndParseFile (self.strObtainedInputFile2) xsDataInputExpected = XSDataRaddoseInput.parseString(strExpectedInput) xsDataInputObtained = XSDataRaddoseInput.parseString(strObtainedInput) EDAssert.equal(xsDataInputExpected.marshal(), xsDataInputObtained.marshal())
def process(self, _edObject=None): EDPluginExec.process(self) EDVerbose.DEBUG("EDPluginExecReadImageHeaderMARCCDv10.process") xsDataInputReadImageHeader = self.getDataInput() xsDataFile = xsDataInputReadImageHeader.getImage() strPath = xsDataFile.getPath().getValue() dictMARCCDHeader = self.readHeaderMarccd(strPath) if (dictMARCCDHeader is None): strErrorMessage = "EDPluginExecReadImageHeaderMARCCDv10.process : Cannot read header : %s" % strPath EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() else: xsDataExperimentalCondition = XSDataExperimentalCondition() xsDataDetector = XSDataDetector() iNoPixelsX = int(dictMARCCDHeader[ "nslow" ]) iNoPixelsY = int(dictMARCCDHeader[ "nfast" ]) xsDataDetector.setNumberPixelX(XSDataInteger(iNoPixelsX)) xsDataDetector.setNumberPixelY(XSDataInteger(iNoPixelsY)) fPixelSizeX = float(dictMARCCDHeader[ "pixelsize_x" ]) / 1000.0 xsDataDetector.setPixelSizeX(XSDataLength(fPixelSizeX)) fPixelSizeY = float(dictMARCCDHeader[ "pixelsize_y" ]) / 1000.0 xsDataDetector.setPixelSizeY(XSDataLength(fPixelSizeY)) fBeamPositionX = float(dictMARCCDHeader[ "beam_x" ]) / 1000.0 fBeamPositionY = float(dictMARCCDHeader[ "beam_y" ]) / 1000.0 # Fix for bug 397 - check if the beam position is close to the centre of the image fTwoTheta = float(dictMARCCDHeader[ "end_twotheta" ]) / 1000.0 xsDataDetector.setTwoTheta(XSDataAngle(fTwoTheta)) if (abs(fTwoTheta) < 0.1): if (abs(fBeamPositionX / (fPixelSizeX / 1000.0) - iNoPixelsX / 2.0) > (2 * iNoPixelsX)): fBeamPositionX = fBeamPositionX * fPixelSizeX / 1000.0 fBeamPositionY = fBeamPositionY * fPixelSizeY / 1000.0 xsDataDetector.setBeamPositionX(XSDataLength(fBeamPositionX)) xsDataDetector.setBeamPositionY(XSDataLength(fBeamPositionY)) fDistance = float(dictMARCCDHeader[ "xtal_to_detector" ]) / 1000.0 if (abs(fDistance) < 0.1): fDistanceStart = float(dictMARCCDHeader[ "start_xtal_to_detector" ]) / 1000.0 fDistanceEnd = float(dictMARCCDHeader[ "end_xtal_to_detector" ]) / 1000.0 if (abs(fDistanceStart - fDistanceEnd) < 0.1): fDistance = fDistanceStart else: # Somethings very wrong with the distances... strErrorMessage = "EDPluginExecReadImageHeaderMARCCDv10.process : Inconsistency in MAR CCD image header: start_xtal_to_detector = %d, end_xtal_to_detector = %d" % \ (fDistanceStart, fDistanceEnd) EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() xsDataDetector.setDistance(XSDataLength(fDistance)) xsDataDetector.setNumberBytesInHeader(XSDataInteger(float(dictMARCCDHeader[ "header_size" ]))) # xsDataDetector.setSerialNumber( XSDataInteger( dictMARCCDHeader[ "DETECTOR_SN" ] ) ) ) # xsDataDetector.setBin( XSDataString( dictMARCCDHeader[ "BIN" ] ) ) ) # xsDataDetector.setDataType( XSDataString( dictMARCCDHeader[ "TYPE" ] ) ) ) # xsDataDetector.setByteOrder( XSDataString( dictMARCCDHeader[ "BYTE_ORDER" ] ) ) ) xsDataDetector.setImageSaturation(XSDataInteger(int(dictMARCCDHeader[ "saturation_level" ]))) # Determine type of detector... if (iNoPixelsX == 2048 and iNoPixelsY == 2048): xsDataDetector.setName(XSDataString("MAR CCD 165")) xsDataDetector.setType(XSDataString("mar165")) elif (iNoPixelsX == 3072 and iNoPixelsY == 3072): xsDataDetector.setName(XSDataString("MAR CCD 225")) xsDataDetector.setType(XSDataString("mar225")) elif (iNoPixelsX == 4096 and iNoPixelsY == 4096): xsDataDetector.setName(XSDataString("MAR CCD 325")) xsDataDetector.setType(XSDataString("mar325")) else: strErrorMessage = EDMessage.ERROR_DATA_HANDLER_02 % ("EDPluginExecReadImageHeaderMARCCDv10.process", "Unknown detector type") EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) raise RuntimeError, strErrorMessage xsDataExperimentalCondition.setDetector(xsDataDetector) # Beam object xsDataBeam = XSDataBeam() xsDataBeam.setWavelength(XSDataWavelength(float(dictMARCCDHeader[ "source_wavelength" ]) / 100000.0)) xsDataBeam.setExposureTime(XSDataTime(float(dictMARCCDHeader[ "exposure_time" ]) / 1000.0)) xsDataExperimentalCondition.setBeam(xsDataBeam) # Goniostat object xsDataGoniostat = XSDataGoniostat() fRotationAxisStart = float(dictMARCCDHeader[ "start_phi" ]) / 1000.0 fOscillationWidth = float(dictMARCCDHeader[ "rotation_range" ]) / 1000.0 xsDataGoniostat.setRotationAxisStart(XSDataAngle(fRotationAxisStart)) xsDataGoniostat.setRotationAxisEnd(XSDataAngle(fRotationAxisStart + fOscillationWidth)) xsDataGoniostat.setOscillationWidth(XSDataAngle(fOscillationWidth)) xsDataExperimentalCondition.setGoniostat(xsDataGoniostat) # Create the image object xsDataImage = XSDataImage() xsDataImage.setPath(XSDataString(strPath)) strTimeStamp = dictMARCCDHeader[ "acquire_timestamp" ] xsDataImage.setDate(XSDataString(strTimeStamp)) iImageNumber = EDUtilsImage.getImageNumber(strPath) xsDataImage.setNumber(XSDataInteger(iImageNumber)) xsDataSubWedge = XSDataSubWedge() xsDataSubWedge.setExperimentalCondition(xsDataExperimentalCondition) xsDataSubWedge.addImage(xsDataImage) self.__xsDataResultReadImageHeader = XSDataResultReadImageHeader() self.__xsDataResultReadImageHeader.setSubWedge(xsDataSubWedge)
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)) xsDataBeam.setExposureTime(XSDataTime(0.037)) 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() xsDataCrystal.setCell(xsDataCell) xsDataSpaceGroup.setITNumber(XSDataInteger(16)) xsDataCrystal.setSpaceGroup(xsDataSpaceGroup) xsDataSample.setCrystal(xsDataCrystal) iNumSymOperators = 4 iNumberOfImages = 2 xsDataRaddosev01Input = EDHandlerXSDataRaddosev10( ).getXSDataRaddoseInput(xsDataBeam, xsDataSample, iNumSymOperators, iNumberOfImages) xsDataRaddosev01Input.exportToFile(self.strObtainedInputFile2) strExpectedInput = EDUtilsTest.readAndParseFile( self.strReferenceInputFile2) strObtainedInput = EDUtilsTest.readAndParseFile( self.strObtainedInputFile2) xsDataInputExpected = XSDataRaddoseInput.parseString(strExpectedInput) xsDataInputObtained = XSDataRaddoseInput.parseString(strObtainedInput) EDAssert.equal(xsDataInputExpected.marshal(), xsDataInputObtained.marshal())
def process(self, _edObject=None): EDPluginExec.process(self) EDVerbose.DEBUG("EDPluginExecReadImageHeaderMARCCDv10.process") xsDataInputReadImageHeader = self.getDataInput() xsDataFile = xsDataInputReadImageHeader.getImage() strPath = xsDataFile.getPath().getValue() dictMARCCDHeader = self.readHeaderMarccd(strPath) if (dictMARCCDHeader is None): strErrorMessage = "EDPluginExecReadImageHeaderMARCCDv10.process : Cannot read header : %s" % strPath EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() else: xsDataExperimentalCondition = XSDataExperimentalCondition() xsDataDetector = XSDataDetector() iNoPixelsX = int(dictMARCCDHeader["nslow"]) iNoPixelsY = int(dictMARCCDHeader["nfast"]) xsDataDetector.setNumberPixelX(XSDataInteger(iNoPixelsX)) xsDataDetector.setNumberPixelY(XSDataInteger(iNoPixelsY)) fPixelSizeX = float(dictMARCCDHeader["pixelsize_x"]) / 1000.0 xsDataDetector.setPixelSizeX(XSDataLength(fPixelSizeX)) fPixelSizeY = float(dictMARCCDHeader["pixelsize_y"]) / 1000.0 xsDataDetector.setPixelSizeY(XSDataLength(fPixelSizeY)) fBeamPositionX = float(dictMARCCDHeader["beam_x"]) / 1000.0 fBeamPositionY = float(dictMARCCDHeader["beam_y"]) / 1000.0 # Fix for bug 397 - check if the beam position is close to the centre of the image fTwoTheta = float(dictMARCCDHeader["end_twotheta"]) / 1000.0 xsDataDetector.setTwoTheta(XSDataAngle(fTwoTheta)) if (abs(fTwoTheta) < 0.1): if (abs(fBeamPositionX / (fPixelSizeX / 1000.0) - iNoPixelsX / 2.0) > (2 * iNoPixelsX)): fBeamPositionX = fBeamPositionX * fPixelSizeX / 1000.0 fBeamPositionY = fBeamPositionY * fPixelSizeY / 1000.0 xsDataDetector.setBeamPositionX(XSDataLength(fBeamPositionX)) xsDataDetector.setBeamPositionY(XSDataLength(fBeamPositionY)) fDistance = float(dictMARCCDHeader["xtal_to_detector"]) / 1000.0 if (abs(fDistance) < 0.1): fDistanceStart = float( dictMARCCDHeader["start_xtal_to_detector"]) / 1000.0 fDistanceEnd = float( dictMARCCDHeader["end_xtal_to_detector"]) / 1000.0 if (abs(fDistanceStart - fDistanceEnd) < 0.1): fDistance = fDistanceStart else: # Somethings very wrong with the distances... strErrorMessage = "EDPluginExecReadImageHeaderMARCCDv10.process : Inconsistency in MAR CCD image header: start_xtal_to_detector = %d, end_xtal_to_detector = %d" % \ (fDistanceStart, fDistanceEnd) EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) self.setFailure() xsDataDetector.setDistance(XSDataLength(fDistance)) xsDataDetector.setNumberBytesInHeader( XSDataInteger(float(dictMARCCDHeader["header_size"]))) #xsDataDetector.setSerialNumber( XSDataInteger( dictMARCCDHeader[ "DETECTOR_SN" ] ) ) ) #xsDataDetector.setBin( XSDataString( dictMARCCDHeader[ "BIN" ] ) ) ) #xsDataDetector.setDataType( XSDataString( dictMARCCDHeader[ "TYPE" ] ) ) ) #xsDataDetector.setByteOrder( XSDataString( dictMARCCDHeader[ "BYTE_ORDER" ] ) ) ) xsDataDetector.setImageSaturation( XSDataInteger(int(dictMARCCDHeader["saturation_level"]))) # Determine type of detector... if (iNoPixelsX == 2048 and iNoPixelsY == 2048): xsDataDetector.setName(XSDataString("MAR CCD 165")) xsDataDetector.setType(XSDataString("mar165")) elif (iNoPixelsX == 3072 and iNoPixelsY == 3072): xsDataDetector.setName(XSDataString("MAR CCD 225")) xsDataDetector.setType(XSDataString("mar225")) elif (iNoPixelsX == 4096 and iNoPixelsY == 4096): xsDataDetector.setName(XSDataString("MAR CCD 325")) xsDataDetector.setType(XSDataString("mar325")) else: strErrorMessage = EDMessage.ERROR_DATA_HANDLER_02 % ( "EDPluginExecReadImageHeaderMARCCDv10.process", "Unknown detector type") EDVerbose.error(strErrorMessage) self.addErrorMessage(strErrorMessage) raise RuntimeError, strErrorMessage xsDataExperimentalCondition.setDetector(xsDataDetector) # Beam object xsDataBeam = XSDataBeam() xsDataBeam.setWavelength( XSDataWavelength( float(dictMARCCDHeader["source_wavelength"]) / 100000.0)) xsDataBeam.setExposureTime( XSDataTime(float(dictMARCCDHeader["exposure_time"]) / 1000.0)) xsDataExperimentalCondition.setBeam(xsDataBeam) # Goniostat object xsDataGoniostat = XSDataGoniostat() fRotationAxisStart = float(dictMARCCDHeader["start_phi"]) / 1000.0 fOscillationWidth = float( dictMARCCDHeader["rotation_range"]) / 1000.0 xsDataGoniostat.setRotationAxisStart( XSDataAngle(fRotationAxisStart)) xsDataGoniostat.setRotationAxisEnd( XSDataAngle(fRotationAxisStart + fOscillationWidth)) xsDataGoniostat.setOscillationWidth(XSDataAngle(fOscillationWidth)) xsDataExperimentalCondition.setGoniostat(xsDataGoniostat) # Create the image object xsDataImage = XSDataImage() xsDataImage.setPath(XSDataString(strPath)) strTimeStamp = dictMARCCDHeader["acquire_timestamp"] xsDataImage.setDate(XSDataString(strTimeStamp)) iImageNumber = EDUtilsImage.getImageNumber(strPath) xsDataImage.setNumber(XSDataInteger(iImageNumber)) xsDataSubWedge = XSDataSubWedge() xsDataSubWedge.setExperimentalCondition( xsDataExperimentalCondition) xsDataSubWedge.addImage(xsDataImage) self.__xsDataResultReadImageHeader = XSDataResultReadImageHeader() self.__xsDataResultReadImageHeader.setSubWedge(xsDataSubWedge)