def generateDataMOSFLMInputGeneratePrediction(self):
"""
"""
from XSDataMOSFLMv10 import XSDataMOSFLMBeamPosition
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(XSDataLength(102.5))
xsDataMOSFLMBeamPosition.setY(XSDataLength(104.7))
from XSDataMOSFLMv10 import XSDataMOSFLMDetector
xsDataMOSFLMDetector = XSDataMOSFLMDetector()
xsDataMOSFLMDetector.setType(XSDataString("ADSC"))
from XSDataMOSFLMv10 import XSDataMOSFLMImage
xsDataMOSFLMImage1 = XSDataMOSFLMImage()
xsDataMOSFLMImage1.setNumber(XSDataInteger(1))
xsDataMOSFLMImage1.setRotationAxisStart(XSDataAngle(0.0))
xsDataMOSFLMImage1.setRotationAxisEnd(XSDataAngle(1.0))
from XSDataMOSFLMv10 import XSDataMOSFLMInputGeneratePrediction
xsDataMOSFLMInputGeneratePrediction = XSDataMOSFLMInputGeneratePrediction(
)
xsDataMOSFLMInputGeneratePrediction.setDistance(XSDataLength(198.4))
xsDataMOSFLMInputGeneratePrediction.setWavelength(
XSDataWavelength(0.9340))
xsDataMOSFLMInputGeneratePrediction.setBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMInputGeneratePrediction.setDetector(xsDataMOSFLMDetector)
xsDataMOSFLMInputGeneratePrediction.setDirectory(
XSDataString(self.strDataImagePath))
xsDataMOSFLMInputGeneratePrediction.setTemplate(
XSDataString("ref-testscale_1_###.img"))
xsDataMOSFLMInputGeneratePrediction.setImage(xsDataMOSFLMImage1)
return xsDataMOSFLMInputGeneratePrediction
def buildChildren(self, child_, nodeName_):
if child_.nodeType == Node.ELEMENT_NODE and \
nodeName_ == 'angle_alpha':
obj_ = XSDataAngle()
obj_.build(child_)
self.setAngle_alpha(obj_)
elif child_.nodeType == Node.ELEMENT_NODE and \
nodeName_ == 'angle_beta':
obj_ = XSDataAngle()
obj_.build(child_)
self.setAngle_beta(obj_)
elif child_.nodeType == Node.ELEMENT_NODE and \
nodeName_ == 'angle_gamma':
obj_ = XSDataAngle()
obj_.build(child_)
self.setAngle_gamma(obj_)
elif child_.nodeType == Node.ELEMENT_NODE and \
nodeName_ == 'length_a':
obj_ = XSDataLength()
obj_.build(child_)
self.setLength_a(obj_)
elif child_.nodeType == Node.ELEMENT_NODE and \
nodeName_ == 'length_b':
obj_ = XSDataLength()
obj_.build(child_)
self.setLength_b(obj_)
elif child_.nodeType == Node.ELEMENT_NODE and \
nodeName_ == 'length_c':
obj_ = XSDataLength()
obj_.build(child_)
self.setLength_c(obj_)
XSData.buildChildren(self, child_, nodeName_)
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 testGenerateMOSFLMCommands(self):
xsDataMOSFLMInput = XSDataMOSFLMInput()
xsDataMOSFLMBeam = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeam.setX(XSDataLength(1.0))
xsDataMOSFLMBeam.setY(XSDataLength(2.0))
xsDataMOSFLMInput.setBeam(xsDataMOSFLMBeam)
xsDataMOSFLMDetector = XSDataMOSFLMDetector()
xsDataMOSFLMDetector.setType(XSDataString("ADSC"))
xsDataMOSFLMInput.setDetector(xsDataMOSFLMDetector)
xsDataMOSFLMInput.setDirectory(XSDataString("/tmp"))
xsDataMOSFLMInput.setTemplate(XSDataString("testdata_1_###.img"))
xsDataMOSFLMInput.setWavelength(XSDataWavelength(1.1111))
xsDataMOSFLMInput.setDistance(XSDataLength(222.22))
edPluginMOSFLMv10 = self.createPlugin()
edPluginMOSFLMv10.setScriptExecutable("cat")
edPluginMOSFLMv10.configure()
edPluginMOSFLMv10.setXSDataInputClass(XSDataMOSFLMInput)
edPluginMOSFLMv10.setDataInput(xsDataMOSFLMInput)
edPluginMOSFLMv10.generateMOSFLMCommands()
edListCommands = edPluginMOSFLMv10.getListCommandExecution()
edListCommandsReference = [
'WAVELENGTH 1.1111', 'DISTANCE 222.22', 'BEAM 1.0 2.0',
'DETECTOR ADSC', 'DIRECTORY /tmp', 'TEMPLATE testdata_1_###.img'
]
EDAssert.equal(edListCommandsReference, edListCommands,
"MOSFLM commands")
self.cleanUp(edPluginMOSFLMv10)
def testRasterConfiguration(self):
strPathToTestConfigFile = os.path.join(self.strUnitTestDataHome,
"XSConfiguration_raster.xml")
edConfiguration = EDConfiguration(strPathToTestConfigFile)
dictItem = edConfiguration.get(self.getPluginName())
xsDataMOSFLMInput = XSDataMOSFLMInput()
xsDataMOSFLMBeam = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeam.setX(XSDataLength(1.0))
xsDataMOSFLMBeam.setY(XSDataLength(2.0))
xsDataMOSFLMInput.setBeam(xsDataMOSFLMBeam)
xsDataMOSFLMDetector = XSDataMOSFLMDetector()
xsDataMOSFLMDetector.setType(XSDataString("ADSC"))
xsDataMOSFLMInput.setDetector(xsDataMOSFLMDetector)
xsDataMOSFLMInput.setDirectory(XSDataString("/tmp"))
xsDataMOSFLMInput.setTemplate(XSDataString("testdata_1_###.img"))
xsDataMOSFLMInput.setWavelength(XSDataWavelength(1.1111))
xsDataMOSFLMInput.setDistance(XSDataLength(222.22))
edPluginMOSFLMv10 = self.createPlugin()
edPluginMOSFLMv10.setScriptExecutable("cat")
edPluginMOSFLMv10.setConfig(dictItem, _bLocal=True)
edPluginMOSFLMv10.configure()
edPluginMOSFLMv10.setXSDataInputClass(XSDataMOSFLMInput)
edPluginMOSFLMv10.setDataInput(xsDataMOSFLMInput)
edPluginMOSFLMv10.generateMOSFLMCommands()
edListCommands = edPluginMOSFLMv10.getListCommandExecution()
edListCommandsReference = [
'WAVELENGTH 1.1111', 'DISTANCE 222.22', 'BEAM 1.0 2.0',
'DETECTOR ADSC', 'DIRECTORY /tmp', 'TEMPLATE testdata_1_###.img',
'RASTER 15 15 3 3 3'
]
EDAssert.equal(edListCommandsReference, edListCommands,
"MOSFLM commands with ratser configured")
def unitTestToXSD(self):
"""
"""
EDVerbose.DEBUG("EDTestCaseEDUtilsUnit.unitTestToXSD")
xsdObt = EDUtilsUnit.toXSD(XSDataLength, "1.5 mm")
xsdExp = XSDataLength(1.5)
xsdExp.setUnit(XSDataString("mm"))
EDAssert.equal(xsdExp.marshal(), xsdObt.marshal(), "XML representation are the same")
def populateXSDataInputSPDCake(dictID11):
xsDataInputSPDCake = XSDataInputSPDCake()
# Angle of tilt
xsDataInputSPDCake.setAngleOfTilt(
XSDataAngle(float(dictID11["ANGLE OF TILT"])))
# Dark current
if dictID11["DARK CURRENT"] == "YES":
xsDataInputSPDCake.setDarkCurrentImageFile(
XSDataFile(XSDataString(dictID11["DC FILE"])))
#xsDataFile = XSDataFile()
#xsDataFile.setPath(XSDataString(dictID11["DC FILE "]))
#xsDataInputSPDCake.setDarkCurrentImageFile(xsDataFile)
if dictID11["FLAT-FIELD"] == "YES":
xsDataInputSPDCake.setFlatFieldImageFile(
XSDataFile(XSDataString(dictID11["FF FILE"])))
if dictID11["FF SCALE"] == "NO":
xsDataInputSPDCake.setFlatFieldImageFile(
XSDataFile(XSDataString(dictID11["FF MULTIPLIER"])))
if dictID11["SPATIAL DIS."] == "YES":
xsDataInputSPDCake.setSpatialDistortionFile(
XSDataFile(XSDataString(dictID11["SD FILE"])))
xsDataInputSPDCake.setStartAzimuth(
XSDataAngle(float(dictID11["START AZIMUTH"])))
xsDataInputSPDCake.setStopAzimuth(
XSDataAngle(float(dictID11["END AZIMUTH"])))
xsDataInputSPDCake.setInnerRadius(
XSDataDouble(float(dictID11["INNER RADIUS"])))
xsDataInputSPDCake.setOuterRadius(
XSDataDouble(float(dictID11["OUTER RADIUS"])))
xsDataInputSPDCake.setBufferSizeX(
XSDataInteger(int(dictID11["X-PIXEL SIZE"])))
xsDataInputSPDCake.setBufferSizeY(
XSDataInteger(int(dictID11["Y-PIXEL SIZE"])))
xsDataInputSPDCake.setSampleToDetectorDistance(
XSDataLength(float(dictID11["DISTANCE"])))
xsDataInputSPDCake.setWavelength(
XSDataLength(float(dictID11["WAVELENGTH"])))
xsDataInputSPDCake.setBeamCentreInPixelsX(
XSDataDouble(float(dictID11["X-BEAM CENTRE"])))
xsDataInputSPDCake.setBeamCentreInPixelsY(
XSDataDouble(float(dictID11["Y-BEAM CENTRE"])))
xsDataInputSPDCake.setTiltRotation(
XSDataAngle(float(dictID11["TILT ROTATION"])))
xsDataInputSPDCake.setOutputFileType(
XSDataFile(XSDataString(dictID11["saving_format"])))
xsDataInputSPDCake.setOutputFileType(
XSDataFile(XSDataString(dictID11["output_dir"])))
# TODO : some parameters remain not inserted in this file because not in the datamodel
print xsDataInputSPDCake.marshal()
def unitTestToXSD(self):
"""
"""
EDVerbose.DEBUG("EDTestCaseEDUtilsUnit.unitTestToXSD")
xsdObt = EDUtilsUnit.toXSD(XSDataLength, "1.5 mm")
xsdExp = XSDataLength(1.5)
xsdExp.setUnit(XSDataString("mm"))
EDAssert.equal(xsdExp.marshal(), xsdObt.marshal(),
"XML representation are the same")
def generateXSDataIndexingResult(_xsDataResultXDSIndexing, _xsDataExperimentalCondition=None):
xsDataIndexingResult = XSDataIndexingResult()
xsDataIndexingSolutionSelected = XSDataIndexingSolutionSelected()
xsDataCrystalSelected = XSDataCrystal()
# xsDataIndexingSolutionSelected.setNumber(XSDataInteger(iIndex))
# xsDataCellSelected = xsDataLabelitSolution.getUnitCell()
spaceGroupName = EDUtilsSymmetry.getMinimumSymmetrySpaceGroupFromBravaisLattice(_xsDataResultXDSIndexing.bravaisLattice.value)
xsDataCrystalSelected = XSDataCrystal()
xsDataSpaceGroupSelected = XSDataSpaceGroup()
xsDataSpaceGroupSelected.setName(XSDataString(spaceGroupName))
xsDataCrystalSelected.setSpaceGroup(xsDataSpaceGroupSelected)
# xsDataCrystalSelected.setCell(xsDataCellSelected)
xsDataCrystalSelected.setMosaicity(XSDataDouble(_xsDataResultXDSIndexing.mosaicity.value))
xsDataCrystalSelected.setCell(XSDataCell.parseString(_xsDataResultXDSIndexing.unitCell.marshal()))
xsDataIndexingSolutionSelected.setCrystal(xsDataCrystalSelected)
xsDataOrientation = XSDataOrientation()
xsDataOrientation.setMatrixA(_xsDataResultXDSIndexing.getAMatrix())
xsDataOrientation.setMatrixU(_xsDataResultXDSIndexing.getUMatrix())
xsDataIndexingSolutionSelected.setOrientation(xsDataOrientation)
xsDataStatisticsIndexing = XSDataStatisticsIndexing()
if (_xsDataExperimentalCondition is not None):
fBeamPositionXOrig = _xsDataExperimentalCondition.getDetector().getBeamPositionX().getValue()
fBeamPositionYOrig = _xsDataExperimentalCondition.getDetector().getBeamPositionY().getValue()
fBeamPositionXNew = _xsDataResultXDSIndexing.getBeamCentreX().getValue()
fBeamPositionYNew = _xsDataResultXDSIndexing.getBeamCentreY().getValue()
xsDataStatisticsIndexing.setBeamPositionShiftX(XSDataLength(fBeamPositionXOrig - fBeamPositionXNew))
xsDataStatisticsIndexing.setBeamPositionShiftY(XSDataLength(fBeamPositionYOrig - fBeamPositionYNew))
xsDataExperimentalConditionRefined = None
if (_xsDataExperimentalCondition is None):
xsDataExperimentalConditionRefined = XSDataExperimentalCondition()
else:
# Copy the incoming experimental condition
xmlExperimentalCondition = _xsDataExperimentalCondition.marshal()
xsDataExperimentalConditionRefined = XSDataExperimentalCondition.parseString(xmlExperimentalCondition)
xsDataDetector = xsDataExperimentalConditionRefined.getDetector()
if (xsDataDetector is None):
xsDataDetector = XSDataDetector()
xsDataDetector.setBeamPositionX(XSDataLength(_xsDataResultXDSIndexing.getBeamCentreX().value))
xsDataDetector.setBeamPositionY(XSDataLength(_xsDataResultXDSIndexing.getBeamCentreY().value))
xsDataDetector.setDistance(_xsDataResultXDSIndexing.getDistance())
xsDataExperimentalConditionRefined.setDetector(xsDataDetector)
xsDataIndexingSolutionSelected.setExperimentalConditionRefined(xsDataExperimentalConditionRefined)
xsDataIndexingResult.setSelectedSolution(xsDataIndexingSolutionSelected)
return xsDataIndexingResult
def getFluxAndBeamSizeFromISPyB(self, _xsDataFirstImage,
_xsDataExperimentalCondition):
"""
This method retrieves the flux and beamsize from ISPyB
"""
xsDataExperimentalCondition = None
if (_xsDataExperimentalCondition is not None):
bFoundValidFlux = False
xsDataExperimentalCondition = _xsDataExperimentalCondition.copy()
xsDataInputRetrieveDataCollection = XSDataInputRetrieveDataCollection(
)
xsDataInputRetrieveDataCollection.setImage(
XSDataImage(_xsDataFirstImage.getPath()))
self.edPluginISPyBRetrieveDataCollection.setDataInput(
xsDataInputRetrieveDataCollection)
self.edPluginISPyBRetrieveDataCollection.executeSynchronous()
xsDataResultRetrieveDataCollection = self.edPluginISPyBRetrieveDataCollection.getDataOutput(
)
if xsDataResultRetrieveDataCollection is not None:
xsDataISPyBDataCollection = xsDataResultRetrieveDataCollection.getDataCollection(
)
if xsDataISPyBDataCollection is not None:
fFlux = xsDataISPyBDataCollection.getFlux()
if fFlux is not None:
self.screen(
"ISPyB reports flux to be: %g photons/sec" % fFlux)
if fFlux > self.fFluxThreshold:
xsDataExperimentalCondition.getBeam().setFlux(
XSDataFlux(fFlux))
bFoundValidFlux = True
fBeamSizeAtSampleX = xsDataISPyBDataCollection.beamSizeAtSampleX
fBeamSizeAtSampleY = xsDataISPyBDataCollection.beamSizeAtSampleY
if fBeamSizeAtSampleX is not None and fBeamSizeAtSampleY is not None:
self.screen("ISPyB reports beamsize X to be: %.3f mm" %
fBeamSizeAtSampleX)
self.screen("ISPyB reports beamsize Y to be: %.3f mm" %
fBeamSizeAtSampleY)
xsDataSize = XSDataSize()
xsDataSize.x = XSDataLength(fBeamSizeAtSampleX)
xsDataSize.y = XSDataLength(fBeamSizeAtSampleY)
xsDataExperimentalCondition.getBeam().setSize(
xsDataSize)
if not bFoundValidFlux:
self.screen(
"No valid flux could be retrieved from ISPyB! Trying to obtain flux from input data."
)
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataBeamFlux = xsDataBeam.getFlux()
if xsDataBeamFlux is not None:
fFluxMXCuBE = xsDataBeamFlux.getValue()
self.screen("MXCuBE reports flux to be: %g photons/sec" %
fFluxMXCuBE)
if fFluxMXCuBE < self.fFluxThreshold:
self.screen("MXCuBE flux invalid!")
return xsDataExperimentalCondition
def getXSDataInputFIT2DCake(self, _xsDataInputPowderIntegration):
"""
"""
xsDataInputFIT2DCake = XSDataInputFIT2DCake()
imageFile = _xsDataInputPowderIntegration.getImageFile()
instrumentParameters = _xsDataInputPowderIntegration.getInstrumentParameters(
)
imageParameters = _xsDataInputPowderIntegration.getImageParameters()
xsDataInputFIT2DCake.setInputFile(imageFile)
xsDataInputFIT2DCake.setWavelength(
instrumentParameters.get_diffrn_radiation_wavelength())
xsDataInputFIT2DCake.setSampleToDetectorDistance(
instrumentParameters.get_pd_instr_dist_spec_detc())
xsDataInputFIT2DCake.setAngleOfTilt(
imageParameters.get_pd_instr_special_details_tilt_angle())
xsDataInputFIT2DCake.setTiltRotation(
imageParameters.get_pd_instr_special_details_tilt_rotation())
xsDataInputFIT2DCake.setDarkCurrentImageFile(
imageParameters.get_file_correction_image_dark_current())
xsDataInputFIT2DCake.setFlatFieldImageFile(
imageParameters.get_file_correction_image_flat_field())
xsDataInputFIT2DCake.setSpatialDistortionFile(
imageParameters.get_file_correction_spline_spatial_distortion())
fBeamCentreInMillimetersX = imageParameters.get_diffrn_detector_element_center_1(
).getValue()
fBeamCentreInMillimetersY = imageParameters.get_diffrn_detector_element_center_2(
).getValue()
fPixelSizeInMetersX = imageParameters.get_array_element_size_1(
).getValue()
fPixelSizeInMetersY = imageParameters.get_array_element_size_2(
).getValue()
xsDataInputFIT2DCake.setBeamCentreInPixelsX(
XSDataLength(fBeamCentreInMillimetersX / fPixelSizeInMetersX /
1000))
xsDataInputFIT2DCake.setBeamCentreInPixelsY(
XSDataLength(fBeamCentreInMillimetersY / fPixelSizeInMetersX /
1000))
xsDataInputFIT2DCake.setPixelSizeX(
XSDataLength(fPixelSizeInMetersX * 1000))
xsDataInputFIT2DCake.setPixelSizeY(
XSDataLength(fPixelSizeInMetersY * 1000))
xsDataInputFIT2DCake.setBufferSizeX(XSDataInteger(2048))
xsDataInputFIT2DCake.setBufferSizeY(XSDataInteger(2048))
xsDataInputFIT2DCake.setOutputFileType(XSDataString("CHIPLOT"))
return xsDataInputFIT2DCake
def readIdxrefLp(self, _pathToIdxrefLp, _xsDataResultXDSIndexing=None):
self.DEBUG("EDPluginXDSIndexingv1_0.readIdxrefLp")
if _xsDataResultXDSIndexing is None:
xsDataResultXDSIndexing = XSDataResultXDSIndexing()
else:
xsDataResultXDSIndexing = _xsDataResultXDSIndexing
if os.path.exists(_pathToIdxrefLp):
xsDataResultXDSIndexing.pathToLogFile = XSDataFile(XSDataString(_pathToIdxrefLp))
with open(_pathToIdxrefLp) as f:
listLines = f.readlines()
indexLine = 0
doParseParameters = False
doParseLattice = False
while (indexLine < len(listLines)):
if "DIFFRACTION PARAMETERS USED AT START OF INTEGRATION" in listLines[indexLine]:
doParseParameters = True
doParseLattice = False
elif "DETERMINATION OF LATTICE CHARACTER AND BRAVAIS LATTICE" in listLines[indexLine]:
doParseParameters = False
doParseLattice = True
if doParseParameters:
if "MOSAICITY" in listLines[indexLine]:
mosaicity = float(listLines[indexLine].split()[-1])
xsDataResultXDSIndexing.mosaicity = XSDataAngle(mosaicity)
elif "DETECTOR COORDINATES (PIXELS) OF DIRECT BEAM" in listLines[indexLine]:
xBeam = float(listLines[indexLine].split()[-2])
yBeam = float(listLines[indexLine].split()[-1])
xsDataResultXDSIndexing.beamCentreX = XSDataFloat(xBeam)
xsDataResultXDSIndexing.beamCentreY = XSDataFloat(yBeam)
elif "CRYSTAL TO DETECTOR DISTANCE" in listLines[indexLine]:
distance = float(listLines[indexLine].split()[-1])
xsDataResultXDSIndexing.distance = XSDataLength(distance)
elif doParseLattice:
if listLines[indexLine].startswith(" * ") and not listLines[indexLine + 1].startswith(" * "):
listLine = listLines[indexLine].split()
xsDataResultXDSIndexing.latticeCharacter = XSDataInteger(int(listLine[1]))
bravaisLattice = listLine[2]
xsDataResultXDSIndexing.bravaisLattice = XSDataString(bravaisLattice)
spaceGroup = EDUtilsSymmetry.getMinimumSymmetrySpaceGroupFromBravaisLattice(bravaisLattice)
xsDataResultXDSIndexing.spaceGroup = XSDataString(spaceGroup)
spaceGroupNumber = EDUtilsSymmetry.getITNumberFromSpaceGroupName(spaceGroup)
xsDataResultXDSIndexing.spaceGroupNumber = XSDataInteger(spaceGroupNumber)
xsDataResultXDSIndexing.qualityOfFit = XSDataFloat(float(listLine[3]))
xsDataXDSCell = XSDataXDSCell()
xsDataXDSCell.length_a = XSDataLength(float(listLine[4]))
xsDataXDSCell.length_b = XSDataLength(float(listLine[5]))
xsDataXDSCell.length_c = XSDataLength(float(listLine[6]))
xsDataXDSCell.angle_alpha = XSDataAngle(float(listLine[7]))
xsDataXDSCell.angle_beta = XSDataAngle(float(listLine[8]))
xsDataXDSCell.angle_gamma = XSDataAngle(float(listLine[9]))
xsDataResultXDSIndexing.unitCell = xsDataXDSCell
indexLine += 1
return xsDataResultXDSIndexing
def createInputCharacterisationFromSubWedges(self):
EDVerbose.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)
def makeXML(self, filename):
"""Here we create the XML string to be passed to the EDNA plugin from the input filename
This can / should be modified by the final user
@param filename: full path of the input file
@type filename: python string representing the path
@rtype: XML string
@return: python string
"""
bProcessFile = False
basename = os.path.basename(filename)
for oneExt in self.listExtensions:
if basename.endswith(oneExt):
bProcessFile = True
break
if bProcessFile:
for onePref in self.listExcludedPrefix:
if basename.startswith(onePref):
bProcessFile = False
if not bProcessFile:
EDVerbose.screen("Not processing file: %s" % filename)
return
xsdimage = XSDataImage()
xsdimage.setPath(XSDataString(filename))
xsd = XSDataInputDiffractionCT()
xsd.setImage(xsdimage)
xsd.setDestinationDirectory(self.destinationDirectory)
xsd.setSinogramFileNamePrefix(self.sinogramFileNamePrefix)
xsd.setPowderDiffractionSubdirectory(
self.powderDiffractionSubdirectory)
xsd.setPowderDiffractionFormat(self.powderDiffractionFormat)
if self.indexOffset is not None and self.fastMotorSteps is not None:
idx = 0
basename = list(os.path.splitext(os.path.basename(filename))[0])
basename.reverse()
number = ""
for i in basename:
if i.isdigit():
number = i + number
else:
break
idx = int(number) - self.indexOffset
if idx < 0: return
self.forceInstrument.set_tomo_spec_displ_x(
XSDataLength(idx % (self.fastMotorSteps + 1)))
self.forceInstrument.set_tomo_spec_displ_rotation(
XSDataLength(idx // (self.fastMotorSteps + 1)))
xsd.setOverrideScanParam(self.forceInstrument)
xsd.setOverrideImageParam(self.forceImage)
return xsd.marshal()
def getFluxAndBeamSizeFromISPyB(self, _xsDataFirstImage, _xsDataExperimentalCondition):
"""
This method retrieves the flux and beamsize from ISPyB
"""
xsDataExperimentalCondition = None
if (_xsDataExperimentalCondition is not None):
bFoundValidFlux = False
xsDataExperimentalCondition = _xsDataExperimentalCondition.copy()
xsDataInputRetrieveDataCollection = XSDataInputRetrieveDataCollection()
xsDataInputRetrieveDataCollection.setImage(XSDataImage(_xsDataFirstImage.getPath()))
self.edPluginISPyBRetrieveDataCollection.setDataInput(xsDataInputRetrieveDataCollection)
self.edPluginISPyBRetrieveDataCollection.executeSynchronous()
xsDataResultRetrieveDataCollection = self.edPluginISPyBRetrieveDataCollection.getDataOutput()
if xsDataResultRetrieveDataCollection is not None:
xsDataISPyBDataCollection = xsDataResultRetrieveDataCollection.getDataCollection()
if xsDataISPyBDataCollection is not None:
fFlux = xsDataISPyBDataCollection.getFlux_end()
if fFlux is not None:
self.screen("ISPyB reports flux to be: %g photons/sec" % fFlux)
if fFlux > self.fFluxThreshold:
xsDataExperimentalCondition.getBeam().setFlux(XSDataFlux(fFlux))
bFoundValidFlux = True
fBeamSizeAtSampleX = xsDataISPyBDataCollection.beamSizeAtSampleX
fBeamSizeAtSampleY = xsDataISPyBDataCollection.beamSizeAtSampleY
if fBeamSizeAtSampleX is not None and fBeamSizeAtSampleY is not None:
self.screen("ISPyB reports beamsize X to be: %.3f mm" % fBeamSizeAtSampleX)
self.screen("ISPyB reports beamsize Y to be: %.3f mm" % fBeamSizeAtSampleY)
xsDataSize = XSDataSize()
xsDataSize.x = XSDataLength(fBeamSizeAtSampleX)
xsDataSize.y = XSDataLength(fBeamSizeAtSampleY)
xsDataExperimentalCondition.getBeam().setSize(xsDataSize)
# Get transmission if it's not already there
if xsDataExperimentalCondition.beam.transmission is None:
fTransmission = xsDataISPyBDataCollection.transmission
xsDataExperimentalCondition.beam.transmission = XSDataDouble(fTransmission)
if not bFoundValidFlux:
self.screen("No valid flux could be retrieved from ISPyB! Trying to obtain flux from input data.")
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataBeamFlux = xsDataBeam.getFlux()
if xsDataBeamFlux is not None:
fFluxMXCuBE = xsDataBeamFlux.getValue()
self.screen("MXCuBE reports flux to be: %g photons/sec" % fFluxMXCuBE)
if fFluxMXCuBE < self.fFluxThreshold:
self.screen("MXCuBE flux lower than threshold flux %g photons/s!" % self.fFluxThreshold)
self.screen("Forcing flux to 0.0 photons/s")
xsDataExperimentalCondition.getBeam().setFlux(XSDataFlux(0.0))
else:
# Force missing flux to 0.0
self.screen("No flux neither in ISPyB nor in mxCuBE, forcing flux to 0.0 photon/s")
xsDataExperimentalCondition.getBeam().setFlux(XSDataFlux(0.0))
return xsDataExperimentalCondition
def postProcess(self, _edObject=None):
EDPluginControl.postProcess(self)
EDVerbose.DEBUG("EDPluginBioSaxsMetadatav1_0.postProcess")
# Create some output data
xsDataResult = XSDataResultBioSaxsMetadatav1_0()
if self.strOutputImage is not None:
xsdImage = XSDataImage()
xsdImage.setPath(XSDataString(self.strOutputImage))
xsDataResult.setOutputImage(xsdImage)
if self.detector is not None:
# EDVerbose.DEBUG("Detector=%s" % self.detector)
xsDataResult.setDetector(XSDataString(self.detector))
if self.detectorDistance is not None:
# EDVerbose.DEBUG("DetectorDistance %s(%s)" % (self.detectorDistance, self.detectorDistance.__class__))
xsDataResult.setDetectorDistance(
XSDataLength(self.detectorDistance))
if self.pixelSize_1 is not None:
# EDVerbose.DEBUG("pixelSize_1 %s(%s)" % (self.pixelSize_1, self.pixelSize_1.__class__))
xsDataResult.setPixelSize_1(XSDataLength(self.pixelSize_1))
if self.pixelSize_2 is not None:
# EDVerbose.DEBUG("pixelSize_2 %s(%s)" % (self.pixelSize_2, self.pixelSize_2.__class__))
xsDataResult.setPixelSize_2(XSDataLength(self.pixelSize_2))
if self.beamCenter_1 is not None:
# EDVerbose.DEBUG("beamCenter_1 %s(%s)" % (self.beamCenter_1, self.beamCenter_1.__class__))
xsDataResult.setBeamCenter_1(XSDataDouble(self.beamCenter_1))
if self.beamCenter_2 is not None:
# EDVerbose.DEBUG("beamCenter_2 %s(%s)" % (self.beamCenter_2, self.beamCenter_2.__class__))
xsDataResult.setBeamCenter_2(XSDataDouble(self.beamCenter_2))
if self.beamStopDiode is not None:
# EDVerbose.DEBUG("beamStopDiode %s(%s)" % (self.beamStopDiode, self.beamStopDiode.__class__))
xsDataResult.setBeamStopDiode(XSDataDouble(self.beamStopDiode))
if self.wavelength is not None:
xsDataResult.setWavelength(XSDataWavelength(self.wavelength))
if self.maskFile is not None:
xsdFile = XSDataImage()
xsdFile.setPath(XSDataString(self.maskFile))
xsDataResult.setMaskFile(xsdFile)
if self.normalizationFactor is not None:
xsDataResult.setNormalizationFactor(
XSDataDouble(self.normalizationFactor))
if self.machineCurrent is not None:
xsDataResult.setMachineCurrent(XSDataDouble(self.machineCurrent))
if self.code is not None:
xsDataResult.setCode(XSDataString(self.code))
if self.comments is not None:
xsDataResult.setComments(XSDataString(self.comments))
if self.concentration is not None:
xsDataResult.setConcentration(XSDataDouble(self.concentration))
EDVerbose.DEBUG("xsDataResult=%s" % xsDataResult.marshal())
self.setDataOutput(xsDataResult)
def __init__(self, code=None, comment=None, \
maskFile=None, normalization=None, imageSize=None, detector="pilatus", detectorDistance=None, pixelSize_1=None, pixelSize_2=None, beamCenter_1=None, beamCenter_2=None, wavelength=None,):
EDLogging.__init__(self)
self.comment = comment
self.code = code
self.maskFile = maskFile
self.normalization = normalization
self.detector = detector
self.detectorDistance = detectorDistance
if (detector == "pilatus") and (pixelSize_1 is None) and (pixelSize_2
is None):
self.pixelSize_1 = 1.72e-4
self.pixelSize_2 = 1.72e-4
else:
self.pixelSize_1 = pixelSize_1
self.pixelSize_2 = pixelSize_2
if (detector == "pilatus") and (beamCenter_1 is None):
self.imageSize = 4000000
else:
self.imageSize = imageSize
self.beamCenter_1 = beamCenter_1
self.beamCenter_2 = beamCenter_2
self.wavelength = wavelength
self.timeStamp = time.strftime("-%Y%m%d%H%M%S", time.localtime())
self.dest1D = "1d" + self.timeStamp
self.dest2D = "2d" + self.timeStamp
self.destMisc = "misc" + self.timeStamp
self.sample = XSDataBioSaxsSample()
if code is not None:
self.sample.code = XSDataString(code)
if comment is not None:
self.sample.comment = XSDataString(comment)
self.experimentSetup = XSDataBioSaxsExperimentSetup()
if self.detector:
self.experimentSetup.detector = XSDataString(self.detector)
if self.detectorDistance:
self.experimentSetup.detectorDistance = XSDataLength(
self.detectorDistance)
if self.pixelSize_1:
self.experimentSetup.pixelSize_1 = XSDataLength(self.pixelSize_1)
if self.pixelSize_2:
self.experimentSetup.pixelSize_2 = XSDataLength(self.pixelSize_2)
if self.beamCenter_1:
self.experimentSetup.beamCenter_1 = XSDataDouble(self.beamCenter_1)
if self.beamCenter_2:
self.experimentSetup.beamCenter_2 = XSDataDouble(self.beamCenter_2)
if self.wavelength:
self.experimentSetup.wavelength = XSDataWavelength(self.wavelength)
def parsePointlessOutput(self, _outputFile):
sgre = re.compile(
""" \* Space group = '(?P<sgstr>.*)' \(number\s+(?P<sgnumber>\d+)\)"""
)
sgnumber = sgstr = None
res = XSDataPointlessOut()
status = XSDataStatus()
status.isSuccess = XSDataBoolean(False)
if os.path.exists(_outputFile):
res.status = status
strLog = EDUtilsFile.readFile(_outputFile)
if strLog is not None:
# we'll apply the regexp to the whole file contents which
# hopefully won't be that long.
m = sgre.search(strLog)
if m is not None:
d = m.groupdict()
sgnumber = d['sgnumber']
sgstr = d['sgstr']
res.sgnumber = XSDataInteger(sgnumber)
res.sgstr = XSDataString(sgstr)
status.isSuccess = XSDataBoolean(True)
# Search first for unit cell after the Laue group...
unitCellRe = re.compile(
""" Laue group confidence.+\\n\\n\s+Unit cell:(.+)""")
m2 = unitCellRe.search(strLog)
if m2 is None:
# Then search it from the end...
unitCellRe = re.compile(
""" \* Cell Dimensions : \(obsolete \- refer to dataset cell dimensions above\)\\n\\n(.+)"""
)
m2 = unitCellRe.search(strLog)
if m2 is not None:
listCell = m2.groups()[0].split()
xsDataCCP4Cell = XSDataCCP4Cell()
xsDataCCP4Cell.length_a = XSDataLength(listCell[0])
xsDataCCP4Cell.length_b = XSDataLength(listCell[1])
xsDataCCP4Cell.length_c = XSDataLength(listCell[2])
xsDataCCP4Cell.angle_alpha = XSDataAngle(listCell[3])
xsDataCCP4Cell.angle_beta = XSDataAngle(listCell[4])
xsDataCCP4Cell.angle_gamma = XSDataAngle(listCell[5])
res.cell = xsDataCCP4Cell
return res
def collectionRunItemListToCollectionRun(self, _xsCollectionRunItemList):
xsDataCollectionRun = XSDataBestCollectionRun()
xsItemExposureTime = EDUtilsTable.getItemFromList(
_xsCollectionRunItemList, "exposure_time")
fExposureTime = float(xsItemExposureTime.getValueOf_())
xsDataCollectionRun.setExposureTime(XSDataTime(fExposureTime))
xsItemDistance = EDUtilsTable.getItemFromList(_xsCollectionRunItemList,
"distance")
fDistance = float(xsItemDistance.getValueOf_())
xsDataCollectionRun.setDistance(XSDataLength(fDistance))
xsItemRotationAxisStart = EDUtilsTable.getItemFromList(
_xsCollectionRunItemList, "phi_start")
fRotationAxisStart = float(xsItemRotationAxisStart.getValueOf_())
xsDataCollectionRun.setPhiStart(XSDataAngle(fRotationAxisStart))
xsNumberOfImages = EDUtilsTable.getItemFromList(
_xsCollectionRunItemList, "number_of_images")
iNumberOfImages = int(xsNumberOfImages.getValueOf_())
xsDataCollectionRun.setNumberOfImages(XSDataInteger(iNumberOfImages))
xsItemPhiWidth = EDUtilsTable.getItemFromList(_xsCollectionRunItemList,
"phi_width")
fPhiWidth = float(xsItemPhiWidth.getValueOf_())
xsDataCollectionRun.setPhiWidth(XSDataAngle(fPhiWidth))
xsItemOverlaps = EDUtilsTable.getItemFromList(_xsCollectionRunItemList,
"overlaps")
strOverlaps = xsItemOverlaps.getValueOf_()
xsDataCollectionRun.setOverlaps(XSDataString(strOverlaps))
return xsDataCollectionRun
def createInputCharacterisationFromSubWedges(self):
self.DEBUG("EDPluginControlInterfacev1_2.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.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)
self.xsDataInputCharacterisation.setToken(self.xsDataToken)
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 strategySummaryItemListToStrategySummary(self,
_xsStrategySummaryItemList):
xsDataStrategySummary = XSDataBestStrategySummary()
xsItemDistance = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "distance")
fDistance = float(xsItemDistance.getValueOf_())
xsDataStrategySummary.setDistance(XSDataLength(fDistance))
strItemTransmission = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "transmission")
fTransmission = float(strItemTransmission.getValueOf_())
xsDataStrategySummary.setTransmission(XSDataDouble(fTransmission))
strItemCompleteness = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "completeness")
# For homegeneity concerns, EDNA data model should store all the completeness value in fraction
# ( DNA table xml file stores the summary strategy completeness in percentage whereas
# the resolution bin completeness are in fraction )
fCompleteness = float(strItemCompleteness.getValueOf_()) / 100
xsDataStrategySummary.setCompleteness(XSDataDouble(fCompleteness))
strItemISigma = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "i_sigma")
fISigma = float(strItemISigma.getValueOf_())
xsDataStrategySummary.setISigma(XSDataDouble(fISigma))
strItemRedundancy = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "redundancy")
fRedundancy = float(strItemRedundancy.getValueOf_())
xsDataStrategySummary.setRedundancy(XSDataDouble(fRedundancy))
strItemResolution = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "resolution")
fResolution = float(strItemResolution.getValueOf_())
xsDataStrategySummary.setResolution(XSDataDouble(fResolution))
strItemResolutionReasoning = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "resolution_reasoning")
strResolutionReasoning = strItemResolutionReasoning.getValueOf_()
xsDataStrategySummary.setResolutionReasoning(
XSDataString(strResolutionReasoning))
strItemTotalDataCollectionTime = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "total_data_collection_time")
fTotalDataCollectionTime = float(
strItemTotalDataCollectionTime.getValueOf_())
xsDataStrategySummary.setTotalDataCollectionTime(
XSDataTime(fTotalDataCollectionTime))
strItemTotalExposureTime = EDUtilsTable.getItemFromList(
_xsStrategySummaryItemList, "total_exposure_time")
fTotalExposureTime = float(strItemTotalExposureTime.getValueOf_())
xsDataStrategySummary.setTotalExposureTime(
XSDataTime(fTotalExposureTime))
return xsDataStrategySummary
def getReferenceDataMOSFLMNewmat(self):
xsDataMOSFLMNewmat = XSDataMOSFLMNewmat()
XSDataMatrixDoubleA = XSDataMatrixDouble()
XSDataMatrixDoubleA.setM11(-0.00826416)
XSDataMatrixDoubleA.setM12(0.00885073)
XSDataMatrixDoubleA.setM13(0.00937013)
XSDataMatrixDoubleA.setM21(0.00126554)
XSDataMatrixDoubleA.setM22(0.01251971)
XSDataMatrixDoubleA.setM23(-0.00845341)
XSDataMatrixDoubleA.setM31(-0.01484956)
XSDataMatrixDoubleA.setM32(-0.00385867)
XSDataMatrixDoubleA.setM33(-0.00593515)
xsDataMOSFLMNewmat.setAMatrix(XSDataMatrixDoubleA)
xsDataMOSFLMMissettingsAngles = XSDataMOSFLMMissettingsAngles()
xsDataMOSFLMMissettingsAngles.setPhix(XSDataAngle(1.000))
xsDataMOSFLMMissettingsAngles.setPhiy(XSDataAngle(2.000))
xsDataMOSFLMMissettingsAngles.setPhiz(XSDataAngle(3.000))
xsDataMOSFLMNewmat.setMissettingAngles(xsDataMOSFLMMissettingsAngles)
XSDataMatrixDoubleU = XSDataMatrixDouble()
XSDataMatrixDoubleU.setM11(-0.4849475)
XSDataMatrixDoubleU.setM12(0.5598049)
XSDataMatrixDoubleU.setM13(0.6718960)
XSDataMatrixDoubleU.setM21(0.0742629)
XSDataMatrixDoubleU.setM22(0.7918670)
XSDataMatrixDoubleU.setM23(-0.6061614)
XSDataMatrixDoubleU.setM31(-0.8713845)
XSDataMatrixDoubleU.setM32(-0.2440595)
XSDataMatrixDoubleU.setM33(-0.4255866)
xsDataMOSFLMNewmat.setUMatrix(XSDataMatrixDoubleU)
xsDataCellRefined = XSDataCell()
xsDataCellRefined.setLength_a(XSDataLength(54.8079))
xsDataCellRefined.setLength_b(XSDataLength(59.0751))
xsDataCellRefined.setLength_c(XSDataLength(66.9736))
xsDataCellRefined.setAngle_alpha(XSDataAngle(91.0000))
xsDataCellRefined.setAngle_beta(XSDataAngle(92.0000))
xsDataCellRefined.setAngle_gamma(XSDataAngle(93.0000))
xsDataMOSFLMNewmat.setRefinedCell(xsDataCellRefined)
return xsDataMOSFLMNewmat
def buildChildren(self, child_, nodeName_): if child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'bravaisLattice': obj_ = XSDataString() obj_.build(child_) self.setBravaisLattice(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'crystalSystem': obj_ = XSDataString() obj_.build(child_) self.setCrystalSystem(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'happy': obj_ = XSDataBoolean() obj_.build(child_) self.setHappy(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'metricFitCode': obj_ = XSDataString() obj_.build(child_) self.setMetricFitCode(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'metricFitValue': obj_ = XSDataDouble() obj_.build(child_) self.setMetricFitValue(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'numberOfSpots': obj_ = XSDataInteger() obj_.build(child_) self.setNumberOfSpots(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'rmsd': obj_ = XSDataLength() obj_.build(child_) self.setRmsd(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'solutionNumber': obj_ = XSDataInteger() obj_.build(child_) self.setSolutionNumber(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'unitCell': obj_ = XSDataCell() obj_.build(child_) self.setUnitCell(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'volume': obj_ = XSDataInteger() obj_.build(child_) self.setVolume(obj_) XSData.buildChildren(self, child_, nodeName_)
def unitTestGetSIValue(self):
"""
test the execution of unitTestGetSIValue static method
"""
EDVerbose.DEBUG("EDTestCaseEDUtilsUnit.unitTestGetSIValue")
xsd = XSDataLength(1.5)
xsd.setUnit(XSDataString("mm"))
EDAssert.equal(0.0015, EDUtilsUnit.getSIValue(xsd),
"Conversion mm to meter")
xsd = XSDataAngle(90)
xsd.setUnit(XSDataString("deg"))
EDAssert.equal(math.pi / 2, EDUtilsUnit.getSIValue(xsd),
"Conversion deg to rad")
def doFailureExecAutoRg(self, _edPlugin=None):
self.DEBUG("EDPluginAutoSubv1_0.doFailureExecAutoRg")
self.retrieveFailureMessages(
_edPlugin, "EDPluginAutoSubv1_0.doFailureExecAutoRg")
self.lstProcessLog.append("Failure in AutoRg")
if len(_edPlugin.dataInput.inputCurve) == 2:
# we were comparing 2 buffers but were analyzed by AutoRg
for fn in self.buffers:
self.dictRg[fn] = (0, numpy.loadtxt(fn, unpack=True)[1].sum())
elif os.path.exists(self.subtractedCurve):
# we don't want to fail the subtraction plugin because the result has no Rg - default to 0
res = XSDataAutoRg()
res.rg = XSDataLength(0.0)
res.rgStdev = XSDataLength(0.0)
res.i0 = XSDataDouble(0.0)
res.i0Stdev = XSDataDouble(0.0)
res.firstPointUsed = XSDataInteger(0)
res.lastPointUsed = XSDataInteger(0)
res.quality = XSDataDouble(0.0)
res.isagregated = XSDataBoolean(bool(0))
res.filename = XSDataFile(XSDataString(self.subtractedCurve))
self.xsDataResult.autoRg = res
else:
self.setFailure()
def unitTestGetSIValue(self):
"""
test the execution of unitTestGetSIValue static method
"""
EDVerbose.DEBUG("EDTestCaseEDUtilsUnit.unitTestGetSIValue")
xsd = XSDataLength(1.5)
xsd.setUnit(XSDataString("mm"))
EDAssert.equal(0.0015, EDUtilsUnit.getSIValue(xsd), "Conversion mm to meter")
xsd = XSDataAngle(90)
xsd.setUnit(XSDataString("deg"))
EDAssert.equal(math.pi / 2, EDUtilsUnit.getSIValue(xsd), "Conversion deg to rad")
def testSortSubWedgesOnExperimentalCondition(self):
# First check two sub wedges with identical experimental conditions
edPluginSubWedgeMergev10 = self.createPlugin()
edPluginSubWedgeMergev10.configure()
xsDataInputSubWedgeMerge = XSDataInputSubWedgeMerge.parseFile(
self.__strPathToReferenceInput)
edListSubWedgeSorted = edPluginSubWedgeMergev10.sortSubWedgesOnExperimentalCondition(
xsDataInputSubWedgeMerge)
# Check that we got a list with one element
EDAssert.equal(len(edListSubWedgeSorted), 1)
# Then modify one sub wedge
xsDataSubWedge1 = xsDataInputSubWedgeMerge.getSubWedge()[0]
xsDataSubWedge1.getExperimentalCondition().getDetector().setDistance(
XSDataLength(300.0))
edListSubWedgeSorted = edPluginSubWedgeMergev10.sortSubWedgesOnExperimentalCondition(
xsDataInputSubWedgeMerge)
# Check that we got a list with two elements
EDAssert.equal(len(edListSubWedgeSorted), 2)
def getDamParOutputFromDNATables(self, _xsDataDnaTables):
xsDataResultBest = XSDataResultBest()
xsTablesCollectionStrategy = EDUtilsTable.getTableListFromTables(
_xsDataDnaTables, "dam_par_plan")
iCollectionPlanNumber = 1
for xsTableCollectionStrategy in xsTablesCollectionStrategy:
xsDataBestCollectionPlan = XSDataBestCollectionPlan()
xsDataStrategySummary = XSDataBestStrategySummary()
xsGeneralList = EDUtilsTable.getListsFromTable(
xsTableCollectionStrategy, "general")[0]
xsCollectionRunList = EDUtilsTable.getListsFromTable(
xsTableCollectionStrategy, "collection_run")
iCollectionRunNumber = 1
for xsCollectionRunItemList in xsCollectionRunList:
xsDataCollectionRun = self.collectionRunItemListToCollectionRun(
xsCollectionRunItemList, iCollectionRunNumber)
xsDataBestCollectionPlan.addCollectionRun(xsDataCollectionRun)
iCollectionRunNumber = iCollectionRunNumber + 1
xsDataBestCollectionPlan.setCollectionPlanNumber(
XSDataInteger(iCollectionPlanNumber))
xsDataResultBest.addCollectionPlan(xsDataBestCollectionPlan)
iCollectionPlanNumber = iCollectionPlanNumber + 1
xsItemDistance = EDUtilsTable.getItemFromList(
xsGeneralList, "distance")
fDistance = float(xsItemDistance.getValueOf_())
xsDataStrategySummary.setDistance(XSDataLength(fDistance))
xsItemResolution = EDUtilsTable.getItemFromList(
xsGeneralList, "resolution")
fResolution = float(xsItemResolution.getValueOf_())
xsDataStrategySummary.setResolution(XSDataDouble(fResolution))
xsDataBestCollectionPlan.setStrategySummary(xsDataStrategySummary)
return xsDataResultBest
def setup(self, _listInput=[], _mode="offline"):
"""Configure the various options"""
bOK = False
if _listInput == []:
_listInput = [os.getcwd()]
while not bOK:
strtmp = raw_input("What are the input directories (mandatory, space separated) %s: " % _listInput).strip()
if len(strtmp) > 0:
bAllExists = True
lstTemp = shlex.split(strtmp)
for oneDir in shlex.split(strtmp):
if not os.path.exists(oneDir):
EDVerbose.screen("No such file or directory: %s" % oneDir)
bAllExists = False
if bAllExists is True:
self.listInput = lstTemp
bOK = True
else:
self.listInput = _listInput
bOK = True
bOK = False
while not bOK:
strtmp = raw_input("What is operation mode [offline|online|all] (mandatory: %s): " % _mode).strip().lower()
if len(strtmp) > 0:
bOK = True
if strtmp == "offline":
self.bNewerOnly = False
self.strMode = "OffLine"
elif strtmp == "online":
self.bNewerOnly = True
self.strMode = "dirwatch"
elif strtmp == "all":
self.bNewerOnly = False
self.strMode = "dirwatch"
else:
bOK = False
bOK = False
while not bOK:
strtmp = raw_input("What is the destination directory (mandatory): ").strip()
if os.path.isdir(strtmp):
self.destinationDirectory = XSDataFile()
self.destinationDirectory.setPath(XSDataString(os.path.abspath(strtmp)))
bOK = True
bOK = False
while not bOK:
strtmp = raw_input("What is the sinogram filename prefix (mandatory): ").strip()
if strtmp != "":
self.sinogramFileNamePrefix = XSDataString(strtmp)
bOK = True
bOK = False
while not bOK:
strtmp = raw_input("What is the powder diffraction subdirectory (mandatory): ").strip()
if strtmp != "":
self.powderDiffractionSubdirectory = XSDataString(strtmp)
bOK = True
strtmp = raw_input("What is the powder diffraction output format (CHI or CIF, if any ): ").strip().lower()
if strtmp.find("cif") >= 0:
self.powderDiffractionFormat = XSDataString("cif")
elif strtmp.find("chi") >= 0:
self.powderDiffractionFormat = XSDataString("chi")
strtmp = raw_input("Process all files ending with: ").strip()
if len(strtmp) > 0:
for oneExt in shlex.split(strtmp):
self.listExtensions.append(oneExt)
strtmp = raw_input("Exclude all files starting with: ").strip()
if len(strtmp) > 0:
for oneExt in shlex.split(strtmp):
self.listExcludedPrefix.append(oneExt)
strtmp = raw_input("Do you want to over-ride metadata from the headers [y|N]: ").strip().lower()
if len(strtmp) > 0 and strtmp[0] == "y":
strtmp = raw_input("What is the flat field image: ").strip()
if os.path.isfile(strtmp):
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
flatFieldImage = XSDataFile()
flatFieldImage.setPath(XSDataString(os.path.abspath(strtmp)))
self.forceImage.set_file_correction_image_flat_field(flatFieldImage)
strtmp = raw_input("What is the dark current image: ").strip()
if os.path.isfile(strtmp):
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
darkCurrentImage = XSDataFile()
darkCurrentImage.setPath(XSDataString(os.path.abspath(strtmp)))
self.forceImage.set_file_correction_image_dark_current(darkCurrentImage)
strtmp = raw_input("What is the mask file: ").strip()
if os.path.isfile(strtmp):
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
maskFile = XSDataFile()
maskFile.setPath(XSDataString(strtmp))
self.forceImage.set_file_correction_image_mask(maskFile)
strtmp = raw_input("What is the spline file: ").strip()
if os.path.isfile(strtmp):
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
splineFile = XSDataFile()
splineFile.setPath(XSDataString(os.path.abspath(strtmp)))
self.forceImage.set_file_correction_spline_spatial_distortion(splineFile)
strtmp = raw_input("What is the wavelength (like 0.7 A): ").replace("(", "").replace(")", "").strip()
w = strtmp.split()
if len(w) > 0:
try:
f = float(w[0])
except ValueError:
print("unable to understand what you said, skipping")
else:
wavelength = XSDataWavelength()
wavelength.setValue(f)
if len(w) == 2:
wavelength.setUnit(XSDataString(w[1]))
if self.forceInstrument is None:
self.forceInstrument = XSDataDiffractionCTInstrument()
self.forceInstrument.set_diffrn_radiation_wavelength(wavelength)
strtmp = raw_input("What is the distance between the sample and the detector along the beam: ").replace("(", "").replace(")", "").strip()
w = strtmp.split()
if len(w) > 0:
try:
f = float(w[0])
except ValueError:
print("unable to understand what you said, skipping")
else:
distance = XSDataLength()
distance.setValue(f)
if len(w) == 2:
distance.setUnit(XSDataString(w[1]))
if self.forceInstrument is None:
self.forceInstrument = XSDataDiffractionCTInstrument()
self.forceInstrument.set_pd_instr_dist_spec_detc(distance)
strtmp = raw_input("What is the pixel size (like 52.8 um 53.2 um): ").replace("(", "").replace(")", "").strip()
w = strtmp.split()
if len(w) > 0:
xsdata1 = None
xsdata2 = None
if len(w) == 4:
try:
f1 = float(w[0])
f2 = float(w[2])
except ValueError:
print "Unable to convert to float !!! skipping"
else:
xsdata1 = XSDataLength()
xsdata1.setValue(f1)
xsdata1.setUnit(XSDataString(w[1]))
xsdata2 = XSDataLength()
xsdata2.setValue(f2)
xsdata2.setUnit(XSDataString(w[3]))
elif len(w) == 2:
try:
f1 = float(w[0])
f2 = float(w[1])
except ValueError:
print "Unable to convert to float !!! skipping"
else:
xsdata1 = XSDataLength()
xsdata1.setValue(f1)
xsdata2 = XSDataLength()
xsdata2.setValue(f2)
else:
print("unable to understand what you said, skipping")
if (xsdata1 is not None) and (xsdata2 is not None):
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
self.forceImage.set_array_element_size_1(xsdata1)
self.forceImage.set_array_element_size_2(xsdata2)
strtmp = raw_input("What is the beam center in distance, not pixels (like 53.5 mm 48.2 mm): ").strip().replace("(", "").replace(")", "").strip()
w = strtmp.split()
if len(w) > 0:
xsdata1 = None
xsdata2 = None
if len(w) == 4:
try:
f1 = float(w[0])
f2 = float(w[2])
except ValueError:
print "Unable to convert to float !!! skipping"
else:
xsdata1 = XSDataLength()
xsdata1.setValue(f1)
xsdata1.setUnit(XSDataString(w[1]))
xsdata2 = XSDataLength()
xsdata2.setValue(f2)
xsdata2.setUnit(XSDataString(w[3]))
elif len(w) == 2:
try:
f1 = float(w[0])
f2 = float(w[1])
except ValueError, IndexError:
print "Unable to convert to float !!! skipping"
else:
xsdata1 = XSDataLength()
xsdata1.setValue(f1)
xsdata2 = XSDataLength()
xsdata2.setValue(f2)
else:
print("unable to understand what you said, skipping")
if (xsdata1 is not None) and (xsdata2 is not None):
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
self.forceImage.set_diffrn_detector_element_center_1(xsdata1)
self.forceImage.set_diffrn_detector_element_center_2(xsdata2)
strtmp = raw_input("What is the detector tilt angle: ").strip()
tiltAngle = None
try:
tiltAngle = XSDataAngle(float(strtmp))
except ValueError:
print("unable to understand what you said, skipping")
else:
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
self.forceImage.set_pd_instr_special_details_tilt_angle(tiltAngle)
strtmp = raw_input("What is the tilt plan rotation: ").strip()
tiltRotation = None
try:
tiltRotation = XSDataAngle(float(strtmp))
except ValueError:
print("unable to understand what you said, skipping")
else:
if self.forceImage is None:
self.forceImage = XSDataDiffractionCTImage()
self.forceImage.set_pd_instr_special_details_tilt_rotation(tiltRotation)
strtmp = raw_input("What is the number of fast motor steps (you will have n+1 points): ").strip()
try:
self.fastMotorSteps = int(strtmp)
except ValueError:
fastMotorSteps = None
else:
if self.forceInstrument is None:
self.forceInstrument = XSDataDiffractionCTInstrument()
self.forceInstrument.set_tomo_spec_displ_x_max(XSDataLength(self.fastMotorSteps))
self.forceInstrument.set_tomo_spec_displ_x_min(XSDataLength(0))
self.forceInstrument.set_tomo_spec_displ_x_inc(XSDataLength(1))
self.forceInstrument.set_tomo_scan_type(XSDataString("flat"))
strtmp = raw_input("What is the number of slow motor steps (you will have n+1 points): ").strip()
try:
self.slowMotorSteps = int(strtmp)
except ValueError:
self.slowMotorSteps = None
else:
if self.forceInstrument is None:
self.forceInstrument = XSDataDiffractionCTInstrument()
self.forceInstrument.set_tomo_scan_ampl(XSDataLength(self.slowMotorSteps))
self.forceInstrument.set_tomo_spec_displ_rotation_inc(XSDataLength(1))
self.forceInstrument.set_tomo_scan_type(XSDataString("flat"))
strtmp = raw_input("What is the index offset of your images: ").strip()
try:
self.indexOffset = int(strtmp)
except ValueError:
print("unable to understand what you said, skipping")
def buildChildren(self, child_, nodeName_): if child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'beamCentreX': obj_ = XSDataLength() obj_.build(child_) self.setBeamCentreX(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'beamCentreY': obj_ = XSDataLength() obj_.build(child_) self.setBeamCentreY(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'distance': obj_ = XSDataLength() obj_.build(child_) self.setDistance(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'mosaicity': obj_ = XSDataAngle() obj_.build(child_) self.setMosaicity(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'selectedSolutionNumber': obj_ = XSDataInteger() obj_.build(child_) self.setSelectedSolutionNumber(obj_) elif child_.nodeType == Node.ELEMENT_NODE and \ nodeName_ == 'labelitScreenSolution': obj_ = XSDataLabelitScreenSolution() obj_.build(child_) self.labelitScreenSolution.append(obj_) XSData.buildChildren(self, child_, nodeName_)
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("*** 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 from_params(self, data_collection, char_params):
edna_input = XSDataInputMXCuBE.parseString(self.edna_default_input)
if data_collection.id:
edna_input.setDataCollectionId(XSDataInteger(data_collection.id))
#Beam object
beam = edna_input.getExperimentalCondition().getBeam()
try:
transmission = self.collect_obj.get_transmission()
beam.setTransmission(XSDataDouble(transmission))
except AttributeError:
pass
try:
wavelength = self.collect_obj.get_wavelength()
beam.setWavelength(XSDataWavelength(wavelength))
except AttributeError:
pass
try:
beam.setFlux(XSDataFlux(self.collect_obj.get_measured_intensity()))
except AttributeError:
pass
try:
beamsize = self.get_beam_size()
if not None in beamsize:
beam.setSize(
XSDataSize(x=XSDataLength(float(beamsize[0])),
y=XSDataLength(float(beamsize[1]))))
except AttributeError:
pass
#Optimization parameters
diff_plan = edna_input.getDiffractionPlan()
aimed_i_sigma = XSDataDouble(char_params.aimed_i_sigma)
aimed_completness = XSDataDouble(char_params.aimed_completness)
aimed_multiplicity = XSDataDouble(char_params.aimed_multiplicity)
aimed_resolution = XSDataDouble(char_params.aimed_resolution)
complexity = char_params.strategy_complexity
complexity = XSDataString(qme.STRATEGY_COMPLEXITY[complexity])
permitted_phi_start = XSDataAngle(char_params.permitted_phi_start)
_range = char_params.permitted_phi_end - char_params.permitted_phi_start
rotation_range = XSDataAngle(_range)
diff_plan.setAimedIOverSigmaAtHighestResolution(aimed_i_sigma)
diff_plan.setAimedCompleteness(aimed_completness)
if char_params.use_aimed_multiplicity:
diff_plan.setAimedMultiplicity(aimed_multiplicity)
if char_params.use_aimed_resolution:
diff_plan.setAimedResolution(aimed_resolution)
diff_plan.setComplexity(complexity)
if char_params.use_permitted_rotation:
diff_plan.setUserDefinedRotationStart(permitted_phi_start)
diff_plan.setUserDefinedRotationRange(rotation_range)
#Vertical crystal dimension
sample = edna_input.getSample()
sample.getSize().setY(XSDataLength(char_params.max_crystal_vdim))
sample.getSize().setZ(XSDataLength(char_params.min_crystal_vdim))
#Radiation damage model
sample.setSusceptibility(XSDataDouble(char_params.rad_suscept))
sample.setChemicalComposition(None)
sample.setRadiationDamageModelBeta(XSDataDouble(char_params.beta /
1e6))
sample.setRadiationDamageModelGamma(
XSDataDouble(char_params.gamma / 1e6))
diff_plan.setForcedSpaceGroup(XSDataString(char_params.space_group))
# Characterisation type - Routine DC
if char_params.use_min_dose:
pass
if char_params.use_min_time:
time = XSDataTime(char_params.min_time)
diff_plan.setMaxExposureTimePerDataCollection(time)
# Account for radiation damage
if char_params.induce_burn:
diff_plan.setStrategyOption(XSDataString("-DamPar"))
else:
diff_plan.setStrategyOption(None)
# Characterisation type - SAD
if char_params.opt_sad:
diff_plan.setAnomalousData(XSDataBoolean(True))
else:
diff_plan.setAnomalousData(XSDataBoolean(False))
#Data set
data_set = XSDataMXCuBEDataSet()
acquisition_parameters = data_collection.acquisitions[
0].acquisition_parameters
path_template = data_collection.acquisitions[0].path_template
path_str = os.path.join(path_template.directory,
path_template.get_image_file_name())
for img_num in range(int(acquisition_parameters.num_images)):
image_file = XSDataFile()
path = XSDataString()
path.setValue(path_str % (img_num + 1))
image_file.setPath(path)
data_set.addImageFile(image_file)
edna_input.addDataSet(data_set)
edna_input.process_directory = path_template.process_directory
return edna_input
def populateXSDataInputSPDCake(self, _inputDict=None):
self.DEBUG("EDPluginControlID11v1_0.populateXSDataInputSPDCake")
xsDataInputSPDCake = XSDataInputSPDCake()
if isinstance(_inputDict, dict):
self.__dictID11 = _inputDict
# Angle of tilt
if "ANGLE OF TILT" in self.__dictID11:
xsDataTilt = XSDataAngle()
xsDataTilt.setValue(float(self.__dictID11["ANGLE OF TILT"]))
xsDataTilt.setUnit(XSDataString("deg"))
xsDataInputSPDCake.setAngleOfTilt(xsDataTilt)
if "TILT ROTATION" in self.__dictID11:
xsDataTiltRot = XSDataAngle()
xsDataTiltRot.setValue(float(self.__dictID11["TILT ROTATION"]))
xsDataTiltRot.setUnit(XSDataString("deg"))
xsDataInputSPDCake.setTiltRotation(xsDataTiltRot)
if "X-PIXEL SIZE" in self.__dictID11:
xsDataXPixel = XSDataLength()
xsDataXPixel.setValue(float(self.__dictID11["Y-PIXEL SIZE"]))
xsDataXPixel.setUnit(XSDataString("micron"))
xsDataInputSPDCake.setPixelSizeX(xsDataXPixel)
if "Y-PIXEL SIZE" in self.__dictID11:
xsDataYPixel = XSDataLength()
xsDataYPixel.setValue(float(self.__dictID11["Y-PIXEL SIZE"]))
xsDataYPixel.setUnit(XSDataString("micron"))
xsDataInputSPDCake.setPixelSizeY(xsDataYPixel)
if "DISTANCE" in self.__dictID11:
xsDataDistance = XSDataLength()
xsDataDistance.setValue(float(self.__dictID11["DISTANCE"]))
xsDataDistance.setUnit(XSDataString("mm"))
xsDataInputSPDCake.setSampleToDetectorDistance(xsDataDistance)
if "WAVELENGTH" in self.__dictID11:
xsDataWaweLength = XSDataWavelength()
xsDataWaweLength.setValue(float(self.__dictID11["WAVELENGTH"]))
xsDataWaweLength.setUnit(XSDataString("A"))
xsDataInputSPDCake.setWavelength(xsDataWaweLength)
if "DIM1_DATA" in self.__dictID11:
xsDataBufferSizeX = XSDataInteger(int(self.__dictID11["DIM1_DATA"]))
xsDataInputSPDCake.setBufferSizeX(xsDataBufferSizeX)
if "DIM2_DATA" in self.__dictID11:
xsDataBufferSizeY = XSDataInteger(int(self.__dictID11["DIM2_DATA"]))
xsDataInputSPDCake.setBufferSizeY(xsDataBufferSizeY)
# Dark current
if ("DARK CURRENT" in self.__dictID11) and (self.__dictID11["DARK CURRENT"] == "YES") :
if ("DC FILE" in self.__dictID11) and os.path.isfile(self.__dictID11["DC FILE"]):
xsDataFile = XSDataFile()
xsDataFile.setPath(XSDataString(self.__dictID11["DC FILE"]))
xsDataInputSPDCake.setDarkCurrentImageFile(xsDataFile)
else:
self.warning("Asked for DC Current correction but no DC current file")
if ("FLAT-FIELD" in self.__dictID11) and (self.__dictID11["FLAT-FIELD"] == "YES"):
if ("FF FILE" in self.__dictID11) and os.path.isfile(self.__dictID11["FF FILE"]):
xsDataFile = XSDataFile()
xsDataFile.setPath(XSDataString(self.__dictID11["FF FILE"]))
xsDataInputSPDCake.setFlatFieldImageFile(xsDataFile)
else:
self.warning("Asked for FLAT-FIELD correction but no FLAT-FIELD file")
if ("MASK FILE" in self.__dictID11) and (self.__dictID11["USE MASK"] == "YES") :
if ("MASK FILE" in self.__dictID11) and os.path.isfile(self.__dictID11["MASK FILE"]):
xsDataFile = XSDataFile()
xsDataFile.setPath(XSDataString(self.__dictID11["MASK FILE"]))
xsDataInputSPDCake.setMaskFile(xsDataFile)
else:
self.warning("Asked for DC Current correction but no DC current file")
if ("FF SCALE" in self.__dictID11) and (self.__dictID11["FF SCALE"] == "YES"):
if ("FF MULTIPLIER" in self.__dictID11):
try:
value = float(self.__dictID11["FF MULTIPLIER"])
except Exception:
self.warning("Asked for FF SCALE correction but FF MULTIPLIER provided (%s) in not float !" % (self.__dictID11["FF MULTIPLIER"]))
else:
xsDataInputSPDCake.setIntensityScaleFactor(XSDataDouble(1 / value))
else:
self.warning("Asked for FF SCALE correction but no FF MULTIPLIER provided")
if ("SPATIAL DIS." in self.__dictID11) and (self.__dictID11["SPATIAL DIS."] == "YES"):
if ("SD FILE" in self.__dictID11) and os.path.isfile(self.__dictID11["SD FILE"]):
xsDataFile = XSDataFile()
xsDataFile.setPath(XSDataString(self.__dictID11["SD FILE"]))
xsDataInputSPDCake.setSpatialDistortionFile(xsDataFile)
else :
self.warning("Asked for SPATIAL DISTORSION correction but no SPATIAL DISTORSION file")
if "START AZIMUTH" in self.__dictID11:
xsDataAzimuthStart = XSDataAngle()
xsDataAzimuthStart.setValue(float(self.__dictID11["START AZIMUTH"]))
xsDataAzimuthStart.setUnit(XSDataString("deg"))
xsDataInputSPDCake.setStartAzimuth(xsDataAzimuthStart)
if "END AZIMUTH" in self.__dictID11:
xsDataAzimuthStop = XSDataAngle()
xsDataAzimuthStop.setValue(float(self.__dictID11["END AZIMUTH"]))
xsDataAzimuthStop.setUnit(XSDataString("deg"))
xsDataInputSPDCake.setStopAzimuth(xsDataAzimuthStop)
if "AZIMUTH BINS" in self.__dictID11:
xsDataAzimuthStep = XSDataAngle()
xsDataAzimuthStep.setValue((float(self.__dictID11["END AZIMUTH"]) - float(self.__dictID11["START AZIMUTH"])) /
float(self.__dictID11["AZIMUTH BINS"]))
xsDataAzimuthStep.setUnit(XSDataString("deg"))
xsDataInputSPDCake.setStepAzimuth(xsDataAzimuthStep)
if "INNER RADIUS" in self.__dictID11:
xsDataInnerRadius = XSDataDouble()
xsDataInnerRadius.setValue(float(self.__dictID11["INNER RADIUS"]))
xsDataInputSPDCake.setInnerRadius(xsDataInnerRadius)
if "OUTER RADIUS" in self.__dictID11:
xsDataOuterRadius = XSDataDouble()
xsDataOuterRadius.setValue(float(self.__dictID11["OUTER RADIUS"]))
xsDataInputSPDCake.setOuterRadius(xsDataOuterRadius)
if "X-BEAM CENTRE" in self.__dictID11:
xsDataXBeamCentre = XSDataDouble()
xsDataXBeamCentre.setValue(float(self.__dictID11["X-BEAM CENTRE"]))
xsDataInputSPDCake.setBeamCentreInPixelsX(xsDataXBeamCentre)
if "Y-BEAM CENTRE" in self.__dictID11:
xsDataYBeamCentre = XSDataDouble()
xsDataYBeamCentre.setValue(float(self.__dictID11["Y-BEAM CENTRE"]))
xsDataInputSPDCake.setBeamCentreInPixelsY(xsDataYBeamCentre)
# if "saving_format" in self.__dictID11:
# xsSaveFormat = XSDataString()
# if self.__dictID11["saving_format"] == "SPREAD SHEET":
# xsSaveFormat.setValue("spr")
# elif self.__dictID11["saving_format"] == "CIF":
# xsSaveFormat.setValue("cif")
# elif self.__dictID11["saving_format"] == "CHIPLOT":
# xsSaveFormat.setValue("chi")
# else:
# xsSaveFormat.setValue("edf")
# xsDataInputSPDCake.setOutputFileType(xsSaveFormat)
if "output_dir" in self.__dictID11:
xsOutputDir = XSDataFile()
xsOutputDir.setPath(XSDataString(self.__dictID11["output_dir"]))
xsDataInputSPDCake.setOutputDir(xsOutputDir)
#Default options to SPD
xsDataInputSPDCake.setOutputFileType(XSDataString("azim"))
xsDataInputSPDCake.setDeleteCorImg(XSDataBoolean(not self.isVerboseDebug()))
xsDataInputSPDCake.setCorrectTiltMask(XSDataBoolean(self.bCorrectMask))
return xsDataInputSPDCake
