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 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 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 testRasterConfiguration(self):
strPathToTestConfigFile = os.path.join(self.strUnitTestDataHome, "XSConfiguration_raster.xml")
edConfiguration = EDConfiguration(strPathToTestConfigFile)
edConfiguration.load()
xsPluginItem = edConfiguration.getPluginItem("EDPluginMOSFLMv10")
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.setConfiguration(xsPluginItem)
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 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 generateXSDataMOSFLMInputIndexing(_xsDataIndexingInput):
"""
Translation from XSDataIndexingInput to XSDataMOSFLMInputIndexing.
"""
EDFactoryPluginStatic.loadModule("XSDataMOSFLMv10")
from XSDataMOSFLMv10 import XSDataMOSFLMInputIndexing
from XSDataMOSFLMv10 import XSDataMOSFLMBeamPosition
from XSDataMOSFLMv10 import XSDataMOSFLMImage
EDVerbose.DEBUG(
"EDHandlerXSDataMOSFLMv10.generateXSDataMOSFLMInputIndexing")
xsDataCollection = _xsDataIndexingInput.getDataCollection()
xsDataExperimentalCondition = _xsDataIndexingInput.getExperimentalCondition(
)
xsDataCrystal = _xsDataIndexingInput.getCrystal()
xsDataSubWedgeList = xsDataCollection.getSubWedge()
xsDataMOSFLMInputIndexing = XSDataMOSFLMInputIndexing()
if (xsDataExperimentalCondition is None):
xsDataExperimentalCondition = xsDataSubWedgeList[
0].getExperimentalCondition()
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataDetector = xsDataExperimentalCondition.getDetector()
xsDataGoniostat = xsDataExperimentalCondition.getGoniostat()
dWavelength = xsDataBeam.getWavelength().getValue()
dDistance = xsDataDetector.getDistance().getValue()
dBeamPositionX = xsDataDetector.getBeamPositionX().getValue()
dBeamPositionY = xsDataDetector.getBeamPositionY().getValue()
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(XSDataLength(dBeamPositionX))
xsDataMOSFLMBeamPosition.setY(XSDataLength(dBeamPositionY))
xsDataMOSFLMInputIndexing.setBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMDetector = EDHandlerXSDataMOSFLMv10.getXSDataMOSFLMDetector(
xsDataDetector)
xsDataMOSFLMInputIndexing.setDetector(xsDataMOSFLMDetector)
xsDataMOSFLMInputIndexing.setWavelength(XSDataWavelength(dWavelength))
xsDataMOSFLMInputIndexing.setDistance(XSDataLength(dDistance))
xsDataSubWedgeFirst = xsDataSubWedgeList[0]
xsDataImageFirst = xsDataSubWedgeFirst.getImage()[0]
strPath = xsDataImageFirst.getPath().getValue()
strFileName = os.path.basename(strPath)
strDirectory = os.path.dirname(strPath)
if xsDataDetector.type.value == "eiger2_16m":
strMOSFLMTemplate = EDUtilsImage.getH5MasterTemplate(
strFileName, 1)
else:
strMOSFLMTemplate = EDUtilsImage.getTemplate(strFileName, "#")
xsDataMOSFLMInputIndexing.setTemplate(XSDataString(strMOSFLMTemplate))
xsDataMOSFLMInputIndexing.setDirectory(XSDataString(strDirectory))
if (xsDataCrystal is not None):
xsDataSpaceGroup = xsDataCrystal.getSpaceGroup()
if (xsDataSpaceGroup is not None):
xsDataStringName = xsDataSpaceGroup.getName()
if (xsDataStringName is not None):
xsDataMOSFLMInputIndexing.setSymmetry(
XSDataString(xsDataStringName.getValue()))
# Loop through the list of sub wedges
for xsDataSubWedge in xsDataSubWedgeList:
xsDataImageList = xsDataSubWedge.getImage()
xsDataGoniostat = xsDataSubWedge.getExperimentalCondition(
).getGoniostat()
fGonioStatOscillationStart = xsDataGoniostat.getRotationAxisStart(
).getValue()
fGonioStatOscillationRange = xsDataGoniostat.getOscillationWidth(
).getValue()
# First find the lowest image number
iLowestImageNumber = None
for xsDataImage in xsDataImageList:
iImageNumber = xsDataImage.getNumber().getValue()
if (iLowestImageNumber is None):
iLowestImageNumber = iImageNumber
elif (iImageNumber < iLowestImageNumber):
iLowestImageNumber = iImageNumber
# Loop through the list of images
for xsDataImage in xsDataImageList:
# Create the MOSFLM image object
xsDataMOSFLMImage = XSDataMOSFLMImage()
iImageNumber = xsDataImage.getNumber().getValue()
xsDataMOSFLMImage.setNumber(XSDataInteger(iImageNumber))
fImageOscillationStart = fGonioStatOscillationStart + (
iImageNumber -
iLowestImageNumber) * fGonioStatOscillationRange
xsDataMOSFLMImage.setRotationAxisStart(
XSDataAngle(fImageOscillationStart))
xsDataMOSFLMImage.setRotationAxisEnd(
XSDataAngle(fImageOscillationStart +
fGonioStatOscillationRange))
xsDataMOSFLMInputIndexing.addImage(xsDataMOSFLMImage)
return xsDataMOSFLMInputIndexing
def generateXSDataMOSFLMInputGeneratePrediction(
xsDataGeneratePredictionInput):
"""
Translation from XSDataGeneratePredictionInput to XSDataMOSFLMInputGeneratePrediction.
"""
EDVerbose.DEBUG(
"EDHandlerXSDataMOSFLMv10.generateXSDataMOSFLMInputGeneratePrediction"
)
EDFactoryPluginStatic.loadModule("XSDataMOSFLMv10")
from XSDataMOSFLMv10 import XSDataMOSFLMBeamPosition
from XSDataMOSFLMv10 import XSDataMOSFLMImage
from XSDataMOSFLMv10 import XSDataMOSFLMNewmat
from XSDataMOSFLMv10 import XSDataMOSFLMMissettingsAngles
from XSDataMOSFLMv10 import XSDataMOSFLMInputGeneratePrediction
xsDataIndexingSolutionSelected = xsDataGeneratePredictionInput.getSelectedIndexingSolution(
)
xsDataCollection = xsDataGeneratePredictionInput.getDataCollection()
xsDataSubWedge = xsDataCollection.getSubWedge()[0]
xsDataImageList = xsDataSubWedge.getImage()
xsDataImageFirst = xsDataImageList[0]
xsDataCrystal = xsDataIndexingSolutionSelected.getCrystal()
xsDataOrientation = xsDataIndexingSolutionSelected.getOrientation()
xsDataExperimentalCondition = xsDataIndexingSolutionSelected.getExperimentalConditionRefined(
)
xsDataDetector = xsDataExperimentalCondition.getDetector()
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataMatrixA = xsDataOrientation.getMatrixA()
xsDataMatrixU = xsDataOrientation.getMatrixU()
xsDataCell = xsDataCrystal.getCell()
xsDataMOSFLMInputGeneratePrediction = XSDataMOSFLMInputGeneratePrediction(
)
xsDataMOSFLMNewmat = XSDataMOSFLMNewmat()
xsDataMOSFLMNewmat.setRefinedCell(xsDataCell)
xsDataMOSFLMNewmat.setAMatrix(xsDataMatrixA)
xsDataMOSFLMNewmat.setUMatrix(xsDataMatrixU)
xsDataMOSFLMInputGeneratePrediction.setMatrix(xsDataMOSFLMNewmat)
xsDataMOSFLMMissettingsAngles = XSDataMOSFLMMissettingsAngles()
xsDataMOSFLMMissettingsAngles.setPhix(XSDataAngle(0.0))
xsDataMOSFLMMissettingsAngles.setPhiy(XSDataAngle(0.0))
xsDataMOSFLMMissettingsAngles.setPhiz(XSDataAngle(0.0))
xsDataMOSFLMNewmat.setMissettingAngles(xsDataMOSFLMMissettingsAngles)
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(xsDataDetector.getBeamPositionX())
xsDataMOSFLMBeamPosition.setY(xsDataDetector.getBeamPositionY())
xsDataMOSFLMInputGeneratePrediction.setBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMInputGeneratePrediction.setMosaicity(
xsDataCrystal.getMosaicity())
xsDataMOSFLMInputGeneratePrediction.setSymmetry(
xsDataCrystal.getSpaceGroup().getName())
strPathFirst = xsDataImageFirst.getPath().getValue()
strDirectoryFirst = os.path.dirname(strPathFirst)
strFilenameFirst = os.path.basename(strPathFirst)
xsDataMOSFLMInputGeneratePrediction.setWavelength(
xsDataBeam.getWavelength())
xsDataMOSFLMInputGeneratePrediction.setDistance(
xsDataDetector.getDistance())
xsDataMOSFLMInputGeneratePrediction.setDirectory(
XSDataString(strDirectoryFirst))
xsDataMOSFLMDetector = EDHandlerXSDataMOSFLMv10.getXSDataMOSFLMDetector(
xsDataDetector)
xsDataMOSFLMInputGeneratePrediction.setDetector(xsDataMOSFLMDetector)
# The MOSFLM plugin can only handle one image
xsDataImage = xsDataSubWedge.getImage()[0]
xsDataGoniostat = xsDataSubWedge.getExperimentalCondition(
).getGoniostat()
iImageNumber = xsDataImage.getNumber().getValue()
if xsDataDetector.type.value == "eiger2_16m":
strMOSFLMTemplate = EDUtilsImage.getH5MasterTemplate(
strFilenameFirst, iImageNumber)
else:
strMOSFLMTemplate = EDUtilsImage.getTemplate(strFilenameFirst, "#")
xsDataMOSFLMInputGeneratePrediction.setTemplate(
XSDataString(strMOSFLMTemplate))
xsDataMOSFLMImage = XSDataMOSFLMImage()
xsDataMOSFLMImage.setNumber(XSDataInteger(iImageNumber))
fOscillationStart = xsDataGoniostat.getRotationAxisStart().getValue()
fOscillationRange = xsDataGoniostat.getOscillationWidth().getValue()
xsDataMOSFLMImage.setRotationAxisStart(XSDataAngle(fOscillationStart))
xsDataMOSFLMImage.setRotationAxisEnd(
XSDataAngle(fOscillationStart + fOscillationRange))
xsDataMOSFLMInputGeneratePrediction.setImage(xsDataMOSFLMImage)
return xsDataMOSFLMInputGeneratePrediction
def createDataMOSFLMOutputIntegration(self):
self.DEBUG("EDPluginMOSFLMIntegrationv10.createDataMOSFLMOutputIntegration")
xsDataMOSFLMOutputIntegration = XSDataMOSFLMOutputIntegration()
# Read bestfile.par, bestfile.hkl and bestfile.dat
strBestfilePar = self.readBestFile("bestfile.par")
bContinue = True
if (strBestfilePar is not None):
xsDataMOSFLMOutputIntegration.setBestfilePar(XSDataString(strBestfilePar))
else:
bContinue = False
if bContinue:
strBestfileHKL = self.readBestFile("bestfile.hkl")
if (strBestfileHKL is not None):
xsDataMOSFLMOutputIntegration.setBestfileHKL(XSDataString(strBestfileHKL))
else:
bContinue = False
if bContinue:
strBestfileDat = self.readBestFile("bestfile.dat")
if (strBestfileDat is not None):
xsDataMOSFLMOutputIntegration.setBestfileDat(XSDataString(strBestfileDat))
else:
bContinue = False
if bContinue:
strDnaTablesXML = self.readProcessFile(self.getBaseName() + "_dnaTables.xml")
xsDataDnaTables = dna_tables.parseString(strDnaTablesXML)
xsTableIntegrationResults = EDUtilsTable.getTableFromTables(xsDataDnaTables, "integration_results")
xsListFinalResiduals = EDUtilsTable.getListsFromTable(xsTableIntegrationResults, "final_residuals")[0]
strRMSSpotDeviation = EDUtilsTable.getItemFromList(xsListFinalResiduals, "rms").getValueOf_()
xsDataMOSFLMOutputIntegration.setRMSSpotDeviation(XSDataLength(float(strRMSSpotDeviation)))
strBeamPositionX = EDUtilsTable.getItemFromList(xsListFinalResiduals, "xcen").getValueOf_()
strBeamPositionY = EDUtilsTable.getItemFromList(xsListFinalResiduals, "ycen").getValueOf_()
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(XSDataLength(float(strBeamPositionX)))
xsDataMOSFLMBeamPosition.setY(XSDataLength(float(strBeamPositionY)))
xsDataMOSFLMOutputIntegration.setRefinedBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMNewmatMatrix = self.getDataMOSFLMMatrix()
xsDataMOSFLMOutputIntegration.setRefinedNewmat(xsDataMOSFLMNewmatMatrix)
# New results (described in bug #63)
xsTableIntegrationOutput = EDUtilsTable.getTableFromTables(xsDataDnaTables, "integration_output")
xsListOutputFiles = EDUtilsTable.getListsFromTable(xsTableIntegrationOutput, "output_files")[0]
strMTZFilename = EDUtilsTable.getItemFromList(xsListOutputFiles, "hklout").getValueOf_()
strMTZPath = os.path.join(self.getWorkingDirectory(), strMTZFilename)
xsDataFile = XSDataFile()
xsDataFile.setPath(XSDataString(strMTZPath))
xsDataMOSFLMOutputIntegration.setGeneratedMTZFile(xsDataFile)
xsTableSummaryInformation = EDUtilsTable.getTableFromTables(xsDataDnaTables, "summary_information")
xsListSummary = EDUtilsTable.getListsFromTable(xsTableSummaryInformation, "summary")[0]
xsListSpots = EDUtilsTable.getListsFromTable(xsTableSummaryInformation, "spots")[0]
strDistance = EDUtilsTable.getItemFromList(xsListSummary, "distance").getValueOf_()
xsDataMOSFLMOutputIntegration.setRefinedDistance(XSDataLength(float(strDistance)))
strYScale = EDUtilsTable.getItemFromList(xsListSummary, "yscale").getValueOf_()
xsDataMOSFLMOutputIntegration.setRefinedYScale(XSDataFloat(float(strYScale)))
strOverallIOverSigma = EDUtilsTable.getItemFromList(xsListSummary, "isigall").getValueOf_()
xsDataMOSFLMOutputIntegration.setOverallIOverSigma(XSDataFloat(float(strOverallIOverSigma)))
strHighestResolutionIOverSigma = EDUtilsTable.getItemFromList(xsListSummary, "isigout").getValueOf_()
xsDataMOSFLMOutputIntegration.setHighestResolutionIOverSigma(XSDataFloat(float(strHighestResolutionIOverSigma)))
strNumberOfBadReflections = EDUtilsTable.getItemFromList(xsListSpots, "bad_spots").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfBadReflections(XSDataInteger(int(strNumberOfBadReflections)))
strNumberOfFullyRecordedReflections = EDUtilsTable.getItemFromList(xsListSpots, "full").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfFullyRecordedReflections(XSDataInteger(int(strNumberOfFullyRecordedReflections)))
strNumberOfNegativeReflections = EDUtilsTable.getItemFromList(xsListSpots, "negative").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfNegativeReflections(XSDataInteger(int(strNumberOfNegativeReflections)))
strNumberOfOverlappedReflections = EDUtilsTable.getItemFromList(xsListSpots, "overlap").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfOverlappedReflections(XSDataInteger(int(strNumberOfOverlappedReflections)))
strNumberOfPartialReflections = EDUtilsTable.getItemFromList(xsListSpots, "partial").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfPartialReflections(XSDataInteger(int(strNumberOfPartialReflections)))
# Fill in the statistics
xsDataMOSFLMOutputIntegration.setOverallStatistics(self.getMOSFLMIntegrationStatisticsPerResolutionBin(xsDataDnaTables, "bin_0"))
iIndex = 1
bContinue = True
fMinResolution = None
while (bContinue == True):
strBin = "bin_%d" % iIndex
# I don't know how many intensity bins there are. Since the EDUtilsTable.getListsFromTable
# method crashes if the list is not present, I had to wrap the calls to this method in
# try - except:
try:
xsDataMOSFLMIntegrationStatisticsPerResolutionBin = self.getMOSFLMIntegrationStatisticsPerResolutionBin(xsDataDnaTables, strBin, fMinResolution)
fMinResolution = xsDataMOSFLMIntegrationStatisticsPerResolutionBin.getMaxResolution().getValue()
xsDataMOSFLMOutputIntegration.addStatisticsPerResolutionBin(xsDataMOSFLMIntegrationStatisticsPerResolutionBin)
iIndex += 1
except:
bContinue = False
# Path to log file
xsDataMOSFLMOutputIntegration.setPathToLogFile(XSDataFile(XSDataString(os.path.join(self.getWorkingDirectory(), self.getScriptLogFileName()))))
return xsDataMOSFLMOutputIntegration
def createDataMOSFLMOutputIntegration(self):
self.DEBUG("EDPluginMOSFLMIntegrationv10.createDataMOSFLMOutputIntegration")
xsDataMOSFLMOutputIntegration = XSDataMOSFLMOutputIntegration()
# Read bestfile.par, bestfile.hkl and bestfile.dat
strBestfilePar = self.readBestFile("bestfile.par")
bContinue = True
if (strBestfilePar is not None):
xsDataMOSFLMOutputIntegration.setBestfilePar(XSDataString(strBestfilePar))
else:
bContinue = False
if bContinue:
strBestfileHKL = self.readBestFile("bestfile.hkl")
if (strBestfileHKL is not None):
xsDataMOSFLMOutputIntegration.setBestfileHKL(XSDataString(strBestfileHKL))
else:
bContinue = False
if bContinue:
strBestfileDat = self.readBestFile("bestfile.dat")
if (strBestfileDat is not None):
xsDataMOSFLMOutputIntegration.setBestfileDat(XSDataString(strBestfileDat))
else:
bContinue = False
if bContinue:
strDnaTablesXML = self.readProcessFile(self.getBaseName() + "_dnaTables.xml")
xsDataDnaTables = dna_tables.parseString(strDnaTablesXML)
xsTableIntegrationResults = EDUtilsTable.getTableFromTables(xsDataDnaTables, "integration_results")
xsListFinalResiduals = EDUtilsTable.getListsFromTable(xsTableIntegrationResults, "final_residuals")[0]
strRMSSpotDeviation = EDUtilsTable.getItemFromList(xsListFinalResiduals, "rms").getValueOf_()
xsDataMOSFLMOutputIntegration.setRMSSpotDeviation(XSDataLength(float(strRMSSpotDeviation)))
strBeamPositionX = EDUtilsTable.getItemFromList(xsListFinalResiduals, "xcen").getValueOf_()
strBeamPositionY = EDUtilsTable.getItemFromList(xsListFinalResiduals, "ycen").getValueOf_()
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(XSDataLength(float(strBeamPositionX)))
xsDataMOSFLMBeamPosition.setY(XSDataLength(float(strBeamPositionY)))
xsDataMOSFLMOutputIntegration.setRefinedBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMNewmatMatrix = self.getDataMOSFLMMatrix()
xsDataMOSFLMOutputIntegration.setRefinedNewmat(xsDataMOSFLMNewmatMatrix)
# New results (described in bug #63)
xsTableIntegrationOutput = EDUtilsTable.getTableFromTables(xsDataDnaTables, "integration_output")
xsListOutputFiles = EDUtilsTable.getListsFromTable(xsTableIntegrationOutput, "output_files")[0]
strMTZFilename = EDUtilsTable.getItemFromList(xsListOutputFiles, "hklout").getValueOf_()
strMTZPath = os.path.join(self.getWorkingDirectory(), strMTZFilename)
xsDataFile = XSDataFile()
xsDataFile.setPath(XSDataString(strMTZPath))
xsDataMOSFLMOutputIntegration.setGeneratedMTZFile(xsDataFile)
xsTableSummaryInformation = EDUtilsTable.getTableFromTables(xsDataDnaTables, "summary_information")
xsListSummary = EDUtilsTable.getListsFromTable(xsTableSummaryInformation, "summary")[0]
xsListSpots = EDUtilsTable.getListsFromTable(xsTableSummaryInformation, "spots")[0]
strDistance = EDUtilsTable.getItemFromList(xsListSummary, "distance").getValueOf_()
xsDataMOSFLMOutputIntegration.setRefinedDistance(XSDataLength(float(strDistance)))
strYScale = EDUtilsTable.getItemFromList(xsListSummary, "yscale").getValueOf_()
xsDataMOSFLMOutputIntegration.setRefinedYScale(XSDataFloat(float(strYScale)))
strOverallIOverSigma = EDUtilsTable.getItemFromList(xsListSummary, "isigall").getValueOf_()
xsDataMOSFLMOutputIntegration.setOverallIOverSigma(XSDataFloat(float(strOverallIOverSigma)))
strHighestResolutionIOverSigma = EDUtilsTable.getItemFromList(xsListSummary, "isigout").getValueOf_()
xsDataMOSFLMOutputIntegration.setHighestResolutionIOverSigma(XSDataFloat(float(strHighestResolutionIOverSigma)))
strNumberOfBadReflections = EDUtilsTable.getItemFromList(xsListSpots, "bad_spots").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfBadReflections(XSDataInteger(int(strNumberOfBadReflections)))
strNumberOfFullyRecordedReflections = EDUtilsTable.getItemFromList(xsListSpots, "full").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfFullyRecordedReflections(XSDataInteger(int(strNumberOfFullyRecordedReflections)))
strNumberOfNegativeReflections = EDUtilsTable.getItemFromList(xsListSpots, "negative").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfNegativeReflections(XSDataInteger(int(strNumberOfNegativeReflections)))
strNumberOfOverlappedReflections = EDUtilsTable.getItemFromList(xsListSpots, "overlap").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfOverlappedReflections(XSDataInteger(int(strNumberOfOverlappedReflections)))
strNumberOfPartialReflections = EDUtilsTable.getItemFromList(xsListSpots, "partial").getValueOf_()
xsDataMOSFLMOutputIntegration.setNumberOfPartialReflections(XSDataInteger(int(strNumberOfPartialReflections)))
# Fill in the statistics
xsDataMOSFLMOutputIntegration.setOverallStatistics(self.getMOSFLMIntegrationStatisticsPerResolutionBin(xsDataDnaTables, "bin_0"))
iIndex = 1
bContinue = True
fMinResolution = None
while (bContinue == True):
strBin = "bin_%d" % iIndex
# I don't know how many intensity bins there are. Since the EDUtilsTable.getListsFromTable
# method crashes if the list is not present, I had to wrap the calls to this method in
# try - except:
try:
xsDataMOSFLMIntegrationStatisticsPerResolutionBin = self.getMOSFLMIntegrationStatisticsPerResolutionBin(xsDataDnaTables, strBin, fMinResolution)
fMinResolution = xsDataMOSFLMIntegrationStatisticsPerResolutionBin.getMaxResolution().getValue()
xsDataMOSFLMOutputIntegration.addStatisticsPerResolutionBin(xsDataMOSFLMIntegrationStatisticsPerResolutionBin)
iIndex += 1
except:
bContinue = False
# Path to log file
xsDataMOSFLMOutputIntegration.setPathToLogFile(XSDataFile(XSDataString(os.path.join(self.getWorkingDirectory(), self.getScriptLogFileName()))))
return xsDataMOSFLMOutputIntegration
def createDataMOSFLMOutputIndexing(self):
EDVerbose.DEBUG("EDPluginMOSFLMIndexingv10.createDataMOSFLMOutputIndexing")
xsDataMOSFLMOutputIndexing = XSDataMOSFLMOutputIndexing()
# Read Newmat file
xsDataMOSFLMNewmat = self.getDataMOSFLMNewmat()
if (xsDataMOSFLMNewmat is None):
strError = "MOSFLM indexing error : No solution was obtained!"
EDVerbose.ERROR(strError)
self.setFailure()
else:
xsDataMOSFLMOutputIndexing.setRefinedNewmat(xsDataMOSFLMNewmat)
# Then read the XML file
strDnaTablesXML = self.readProcessFile(self.getScriptBaseName() + "_dnaTables.xml")
xsDataDnaTables = dna_tables.parseString(strDnaTablesXML)
listXSTableMosaicityEstimation = EDUtilsTable.getTableListFromTables(xsDataDnaTables, "mosaicity_estimation")
dMosaicityValueSum = 0.0
nValues = 0
for xsTableMosaicityEstimation in listXSTableMosaicityEstimation:
for xsListMosaicity in EDUtilsTable.getListsFromTable(xsTableMosaicityEstimation, "mosaicity"):
dMosaicityValue = float(EDUtilsTable.getItemFromList(xsListMosaicity, "value").getValueOf_())
dMosaicityValueSum += dMosaicityValue
nValues += 1
xsDataFloatMosaicityEstimation = XSDataFloat()
xsDataFloatMosaicityEstimation.setValue(dMosaicityValueSum / nValues)
xsDataMOSFLMOutputIndexing.setMosaicityEstimation(xsDataFloatMosaicityEstimation)
xsTableRefinement = EDUtilsTable.getTableFromTables(xsDataDnaTables, "refinement")
if (xsTableRefinement is None):
strError = "MOSFLM indexing error : No solution was refined!"
EDVerbose.ERROR(strError)
self.setFailure()
else:
xsListDeviations = EDUtilsTable.getListsFromTable(xsTableRefinement, "deviations")[0]
dDeviationAngular = float(EDUtilsTable.getItemFromList(xsListDeviations, "angular").getValueOf_())
dDeviationPositional = float(EDUtilsTable.getItemFromList(xsListDeviations, "positional").getValueOf_())
xsDataMOSFLMOutputIndexing.setDeviationAngular(XSDataAngle(dDeviationAngular))
xsDataMOSFLMOutputIndexing.setDeviationPositional(XSDataLength(dDeviationPositional))
xsListResults = EDUtilsTable.getListsFromTable(xsTableRefinement, "results")[0]
dDetectorDistance = float(EDUtilsTable.getItemFromList(xsListResults, "detector_distance").getValueOf_())
xsDataMOSFLMOutputIndexing.setRefinedDistance(XSDataLength(dDetectorDistance))
xsListParameters = EDUtilsTable.getListsFromTable(xsTableRefinement, "parameters")[0]
iSpotsUsed = int(EDUtilsTable.getItemFromList(xsListParameters, "used").getValueOf_())
iSpotsTotal = int(EDUtilsTable.getItemFromList(xsListParameters, "out_of").getValueOf_())
xsDataMOSFLMOutputIndexing.setSpotsUsed(XSDataInteger(iSpotsUsed))
xsDataMOSFLMOutputIndexing.setSpotsTotal(XSDataInteger(iSpotsTotal))
xsTableSolutionRefinement = EDUtilsTable.getTableFromTables(xsDataDnaTables, "solution_refinement")
xsListParameters = EDUtilsTable.getListsFromTable(xsTableSolutionRefinement, "selection")[0]
iSelectedSolutionNumber = int(EDUtilsTable.getItemFromList(xsListParameters, "number").getValueOf_())
xsDataMOSFLMOutputIndexing.setSelectedSolutionNumber(XSDataInteger(iSelectedSolutionNumber))
strSelectedSolutionSpaceGroup = (EDUtilsTable.getItemFromList(xsListParameters, "spacegroup").getValueOf_())
xsDataMOSFLMOutputIndexing.setSelectedSolutionSpaceGroup(XSDataString(strSelectedSolutionSpaceGroup))
iSelectedSolutionSpaceGroupNumber = int(EDUtilsTable.getItemFromList(xsListParameters, "spacegroup_number").getValueOf_())
xsDataMOSFLMOutputIndexing.setSelectedSolutionSpaceGroupNumber(XSDataInteger(iSelectedSolutionSpaceGroupNumber))
xsTableAutoIndexSolutions = EDUtilsTable.getTableFromTables(xsDataDnaTables, "autoindex_solutions")
xsListsSolution = xsTableAutoIndexSolutions.getList()
for xsListSolution in xsListsSolution:
xsDataMOSFLMIndexingSolution = XSDataMOSFLMIndexingSolution()
xsDataCell = XSDataCell()
iSolutionNumber = int(EDUtilsTable.getItemFromList(xsListSolution, "index").getValueOf_())
xsDataMOSFLMIndexingSolution.setIndex(XSDataInteger(iSolutionNumber))
iPenalty = int(EDUtilsTable.getItemFromList(xsListSolution, "penalty").getValueOf_())
xsDataMOSFLMIndexingSolution.setPenalty(XSDataInteger(iPenalty))
strLattice = (EDUtilsTable.getItemFromList(xsListSolution, "lattice").getValueOf_())
xsDataMOSFLMIndexingSolution.setLattice(XSDataString(strLattice))
dA = float(EDUtilsTable.getItemFromList(xsListSolution, "a").getValueOf_())
xsDataCell.setLength_a(XSDataLength(dA))
dB = float(EDUtilsTable.getItemFromList(xsListSolution, "b").getValueOf_())
xsDataCell.setLength_b(XSDataLength(dB))
dC = float(EDUtilsTable.getItemFromList(xsListSolution, "c").getValueOf_())
xsDataCell.setLength_c(XSDataLength(dC))
dAlpha = float(EDUtilsTable.getItemFromList(xsListSolution, "alpha").getValueOf_())
xsDataCell.setAngle_alpha(XSDataAngle(dAlpha))
dBeta = float(EDUtilsTable.getItemFromList(xsListSolution, "beta").getValueOf_())
xsDataCell.setAngle_beta(XSDataAngle(dBeta))
dGamma = float(EDUtilsTable.getItemFromList(xsListSolution, "gamma").getValueOf_())
xsDataCell.setAngle_gamma(XSDataAngle(dGamma))
xsDataMOSFLMIndexingSolution.setCell(xsDataCell)
xsDataMOSFLMOutputIndexing.addPossibleSolutions(xsDataMOSFLMIndexingSolution)
xsTableBeamRefinement = EDUtilsTable.getTableFromTables(xsDataDnaTables, "beam_refinement")
xsDataMOSFLMBeamPositionRefined = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPositionShift = XSDataMOSFLMBeamPosition()
dInitialBeamX = 0.0
dInitialBeamY = 0.0
dRefinedBeamX = 0.0
dRefinedBeamY = 0.0
xsListInitialBeam = EDUtilsTable.getListsFromTable(xsTableBeamRefinement, "initial_beam")[0]
fInitialBeamPositionX = float(EDUtilsTable.getItemFromList(xsListInitialBeam, "x").getValueOf_())
fInitialBeamPositionY = float(EDUtilsTable.getItemFromList(xsListInitialBeam, "y").getValueOf_())
xsListRefinedBeam = EDUtilsTable.getListsFromTable(xsTableBeamRefinement, "refined_beam")[0]
fRefinedBeamPositionX = float(EDUtilsTable.getItemFromList(xsListRefinedBeam, "x").getValueOf_())
fRefinedBeamPositionY = float(EDUtilsTable.getItemFromList(xsListRefinedBeam, "y").getValueOf_())
xsDataMOSFLMBeamPositionRefined.setX(XSDataLength(fRefinedBeamPositionX))
xsDataMOSFLMBeamPositionRefined.setY(XSDataLength(fRefinedBeamPositionY))
xsDataMOSFLMBeamPositionShift.setX(XSDataLength(fInitialBeamPositionX - fRefinedBeamPositionX))
xsDataMOSFLMBeamPositionShift.setY(XSDataLength(fInitialBeamPositionY - fRefinedBeamPositionY))
xsDataMOSFLMOutputIndexing.setRefinedBeam(xsDataMOSFLMBeamPositionRefined)
xsDataMOSFLMOutputIndexing.setBeamShift(xsDataMOSFLMBeamPositionShift)
return xsDataMOSFLMOutputIndexing
def createDataMOSFLMOutputIndexing(self):
self.DEBUG("EDPluginMOSFLMIndexingv10.createDataMOSFLMOutputIndexing")
xsDataMOSFLMOutputIndexing = XSDataMOSFLMOutputIndexing()
# Read Newmat file
xsDataMOSFLMNewmat = self.getDataMOSFLMNewmat()
if (xsDataMOSFLMNewmat is None):
strError = "MOSFLM indexing error : No solution was obtained!"
self.ERROR(strError)
self.setFailure()
else:
xsDataMOSFLMOutputIndexing.setRefinedNewmat(xsDataMOSFLMNewmat)
# Then read the XML file
strDnaTablesXML = self.readProcessFile(self.getScriptBaseName() +
"_dnaTables.xml")
xsDataDnaTables = dna_tables.parseString(strDnaTablesXML)
listXSTableMosaicityEstimation = EDUtilsTable.getTableListFromTables(
xsDataDnaTables, "mosaicity_estimation")
dMosaicityValueSum = 0.0
nValues = 0
for xsTableMosaicityEstimation in listXSTableMosaicityEstimation:
for xsListMosaicity in EDUtilsTable.getListsFromTable(
xsTableMosaicityEstimation, "mosaicity"):
dMosaicityValue = float(
EDUtilsTable.getItemFromList(xsListMosaicity,
"value").getValueOf_())
dMosaicityValueSum += dMosaicityValue
nValues += 1
xsDataFloatMosaicityEstimation = XSDataFloat()
xsDataFloatMosaicityEstimation.setValue(dMosaicityValueSum /
nValues)
xsDataMOSFLMOutputIndexing.setMosaicityEstimation(
xsDataFloatMosaicityEstimation)
xsTableRefinement = EDUtilsTable.getTableFromTables(
xsDataDnaTables, "refinement")
if (xsTableRefinement is None):
strError = "MOSFLM indexing error : No solution was refined!"
self.ERROR(strError)
self.setFailure()
else:
xsListDeviations = EDUtilsTable.getListsFromTable(
xsTableRefinement, "deviations")[0]
dDeviationAngular = float(
EDUtilsTable.getItemFromList(xsListDeviations,
"angular").getValueOf_())
dDeviationPositional = float(
EDUtilsTable.getItemFromList(xsListDeviations,
"positional").getValueOf_())
xsDataMOSFLMOutputIndexing.setDeviationAngular(
XSDataAngle(dDeviationAngular))
xsDataMOSFLMOutputIndexing.setDeviationPositional(
XSDataLength(dDeviationPositional))
xsListResults = EDUtilsTable.getListsFromTable(
xsTableRefinement, "results")[0]
dDetectorDistance = float(
EDUtilsTable.getItemFromList(
xsListResults, "detector_distance").getValueOf_())
xsDataMOSFLMOutputIndexing.setRefinedDistance(
XSDataLength(dDetectorDistance))
xsListParameters = EDUtilsTable.getListsFromTable(
xsTableRefinement, "parameters")[0]
iSpotsUsed = int(
EDUtilsTable.getItemFromList(xsListParameters,
"used").getValueOf_())
iSpotsTotal = int(
EDUtilsTable.getItemFromList(xsListParameters,
"out_of").getValueOf_())
xsDataMOSFLMOutputIndexing.setSpotsUsed(
XSDataInteger(iSpotsUsed))
xsDataMOSFLMOutputIndexing.setSpotsTotal(
XSDataInteger(iSpotsTotal))
xsTableSolutionRefinement = EDUtilsTable.getTableFromTables(
xsDataDnaTables, "solution_refinement")
xsListParameters = EDUtilsTable.getListsFromTable(
xsTableSolutionRefinement, "selection")[0]
iSelectedSolutionNumber = int(
EDUtilsTable.getItemFromList(xsListParameters,
"number").getValueOf_())
xsDataMOSFLMOutputIndexing.setSelectedSolutionNumber(
XSDataInteger(iSelectedSolutionNumber))
strSelectedSolutionSpaceGroup = (EDUtilsTable.getItemFromList(
xsListParameters, "spacegroup").getValueOf_())
xsDataMOSFLMOutputIndexing.setSelectedSolutionSpaceGroup(
XSDataString(strSelectedSolutionSpaceGroup))
iSelectedSolutionSpaceGroupNumber = int(
EDUtilsTable.getItemFromList(
xsListParameters, "spacegroup_number").getValueOf_())
xsDataMOSFLMOutputIndexing.setSelectedSolutionSpaceGroupNumber(
XSDataInteger(iSelectedSolutionSpaceGroupNumber))
xsTableAutoIndexSolutions = EDUtilsTable.getTableFromTables(
xsDataDnaTables, "autoindex_solutions")
xsListsSolution = xsTableAutoIndexSolutions.getList()
for xsListSolution in xsListsSolution:
xsDataMOSFLMIndexingSolution = XSDataMOSFLMIndexingSolution(
)
xsDataCell = XSDataCell()
iSolutionNumber = int(
EDUtilsTable.getItemFromList(xsListSolution,
"index").getValueOf_())
xsDataMOSFLMIndexingSolution.setIndex(
XSDataInteger(iSolutionNumber))
iPenalty = int(
EDUtilsTable.getItemFromList(xsListSolution,
"penalty").getValueOf_())
xsDataMOSFLMIndexingSolution.setPenalty(
XSDataInteger(iPenalty))
strLattice = (EDUtilsTable.getItemFromList(
xsListSolution, "lattice").getValueOf_())
xsDataMOSFLMIndexingSolution.setLattice(
XSDataString(strLattice))
dA = float(
EDUtilsTable.getItemFromList(xsListSolution,
"a").getValueOf_())
xsDataCell.setLength_a(XSDataLength(dA))
dB = float(
EDUtilsTable.getItemFromList(xsListSolution,
"b").getValueOf_())
xsDataCell.setLength_b(XSDataLength(dB))
dC = float(
EDUtilsTable.getItemFromList(xsListSolution,
"c").getValueOf_())
xsDataCell.setLength_c(XSDataLength(dC))
dAlpha = float(
EDUtilsTable.getItemFromList(xsListSolution,
"alpha").getValueOf_())
xsDataCell.setAngle_alpha(XSDataAngle(dAlpha))
dBeta = float(
EDUtilsTable.getItemFromList(xsListSolution,
"beta").getValueOf_())
xsDataCell.setAngle_beta(XSDataAngle(dBeta))
dGamma = float(
EDUtilsTable.getItemFromList(xsListSolution,
"gamma").getValueOf_())
xsDataCell.setAngle_gamma(XSDataAngle(dGamma))
xsDataMOSFLMIndexingSolution.setCell(xsDataCell)
xsDataMOSFLMOutputIndexing.addPossibleSolutions(
xsDataMOSFLMIndexingSolution)
xsTableBeamRefinement = EDUtilsTable.getTableFromTables(
xsDataDnaTables, "beam_refinement")
xsDataMOSFLMBeamPositionRefined = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPositionShift = XSDataMOSFLMBeamPosition()
dInitialBeamX = 0.0
dInitialBeamY = 0.0
dRefinedBeamX = 0.0
dRefinedBeamY = 0.0
xsListInitialBeam = EDUtilsTable.getListsFromTable(
xsTableBeamRefinement, "initial_beam")[0]
fInitialBeamPositionX = float(
EDUtilsTable.getItemFromList(xsListInitialBeam,
"x").getValueOf_())
fInitialBeamPositionY = float(
EDUtilsTable.getItemFromList(xsListInitialBeam,
"y").getValueOf_())
xsListRefinedBeam = EDUtilsTable.getListsFromTable(
xsTableBeamRefinement, "refined_beam")[0]
fRefinedBeamPositionX = float(
EDUtilsTable.getItemFromList(xsListRefinedBeam,
"x").getValueOf_())
fRefinedBeamPositionY = float(
EDUtilsTable.getItemFromList(xsListRefinedBeam,
"y").getValueOf_())
xsDataMOSFLMBeamPositionRefined.setX(
XSDataLength(fRefinedBeamPositionX))
xsDataMOSFLMBeamPositionRefined.setY(
XSDataLength(fRefinedBeamPositionY))
xsDataMOSFLMBeamPositionShift.setX(
XSDataLength(fInitialBeamPositionX -
fRefinedBeamPositionX))
xsDataMOSFLMBeamPositionShift.setY(
XSDataLength(fInitialBeamPositionY -
fRefinedBeamPositionY))
xsDataMOSFLMOutputIndexing.setRefinedBeam(
xsDataMOSFLMBeamPositionRefined)
xsDataMOSFLMOutputIndexing.setBeamShift(
xsDataMOSFLMBeamPositionShift)
# Path to log file
xsDataMOSFLMOutputIndexing.setPathToLogFile(
XSDataFile(
XSDataString(
os.path.join(self.getWorkingDirectory(),
self.getScriptLogFileName()))))
return xsDataMOSFLMOutputIndexing
def generateXSDataMOSFLMInputIndexing(_xsDataIndexingInput):
"""
Translation from XSDataIndexingInput to XSDataMOSFLMInputIndexing.
"""
EDFactoryPluginStatic.loadModule("XSDataMOSFLMv10")
from XSDataMOSFLMv10 import XSDataMOSFLMInputIndexing
from XSDataMOSFLMv10 import XSDataMOSFLMBeamPosition
from XSDataMOSFLMv10 import XSDataMOSFLMImage
EDVerbose.DEBUG("EDHandlerXSDataMOSFLMv10.generateXSDataMOSFLMInputIndexing")
xsDataCollection = _xsDataIndexingInput.getDataCollection()
xsDataExperimentalCondition = _xsDataIndexingInput.getExperimentalCondition()
xsDataCrystal = _xsDataIndexingInput.getCrystal()
xsDataSubWedgeList = xsDataCollection.getSubWedge()
xsDataMOSFLMInputIndexing = XSDataMOSFLMInputIndexing()
if (xsDataExperimentalCondition is None):
xsDataExperimentalCondition = xsDataSubWedgeList[0].getExperimentalCondition()
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataDetector = xsDataExperimentalCondition.getDetector()
xsDataGoniostat = xsDataExperimentalCondition.getGoniostat()
dWavelength = xsDataBeam.getWavelength().getValue()
dDistance = xsDataDetector.getDistance().getValue()
dBeamPositionX = xsDataDetector.getBeamPositionX().getValue()
dBeamPositionY = xsDataDetector.getBeamPositionY().getValue()
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(XSDataLength(dBeamPositionX))
xsDataMOSFLMBeamPosition.setY(XSDataLength(dBeamPositionY))
xsDataMOSFLMInputIndexing.setBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMDetector = EDHandlerXSDataMOSFLMv10.getXSDataMOSFLMDetector(xsDataDetector)
xsDataMOSFLMInputIndexing.setDetector(xsDataMOSFLMDetector)
xsDataMOSFLMInputIndexing.setWavelength(XSDataWavelength(dWavelength))
xsDataMOSFLMInputIndexing.setDistance(XSDataLength(dDistance))
xsDataSubWedgeFirst = xsDataSubWedgeList[0]
xsDataImageFirst = xsDataSubWedgeFirst.getImage()[0]
strPath = xsDataImageFirst.getPath().getValue()
strFileName = os.path.basename(strPath)
strDirectory = os.path.dirname(strPath)
strMOSFLMTemplate = EDUtilsImage.getTemplate(strFileName, "#")
xsDataMOSFLMInputIndexing.setTemplate(XSDataString(strMOSFLMTemplate))
xsDataMOSFLMInputIndexing.setDirectory(XSDataString(strDirectory))
if (xsDataCrystal is not None):
xsDataSpaceGroup = xsDataCrystal.getSpaceGroup()
if (xsDataSpaceGroup is not None):
xsDataStringName = xsDataSpaceGroup.getName()
if (xsDataStringName is not None):
xsDataMOSFLMInputIndexing.setSymmetry(XSDataString(xsDataStringName.getValue()))
# Loop through the list of sub wedges
for xsDataSubWedge in xsDataSubWedgeList:
xsDataImageList = xsDataSubWedge.getImage()
xsDataGoniostat = xsDataSubWedge.getExperimentalCondition().getGoniostat()
fGonioStatOscillationStart = xsDataGoniostat.getRotationAxisStart().getValue()
fGonioStatOscillationRange = xsDataGoniostat.getOscillationWidth().getValue()
# First find the lowest image number
iLowestImageNumber = None
for xsDataImage in xsDataImageList:
iImageNumber = xsDataImage.getNumber().getValue()
if (iLowestImageNumber is None):
iLowestImageNumber = iImageNumber
elif (iImageNumber < iLowestImageNumber):
iLowestImageNumber = iImageNumber
# Loop through the list of images
for xsDataImage in xsDataImageList:
# Create the MOSFLM image object
xsDataMOSFLMImage = XSDataMOSFLMImage()
iImageNumber = xsDataImage.getNumber().getValue()
xsDataMOSFLMImage.setNumber(XSDataInteger(iImageNumber))
fImageOscillationStart = fGonioStatOscillationStart + (iImageNumber - iLowestImageNumber) * fGonioStatOscillationRange
xsDataMOSFLMImage.setRotationAxisStart(XSDataAngle(fImageOscillationStart))
xsDataMOSFLMImage.setRotationAxisEnd(XSDataAngle(fImageOscillationStart + fGonioStatOscillationRange))
xsDataMOSFLMInputIndexing.addImage(xsDataMOSFLMImage)
return xsDataMOSFLMInputIndexing
def generateXSDataMOSFLMInputGeneratePrediction(xsDataGeneratePredictionInput):
"""
Translation from XSDataGeneratePredictionInput to XSDataMOSFLMInputGeneratePrediction.
"""
EDVerbose.DEBUG("EDHandlerXSDataMOSFLMv10.generateXSDataMOSFLMInputGeneratePrediction")
EDFactoryPluginStatic.loadModule("XSDataMOSFLMv10")
from XSDataMOSFLMv10 import XSDataMOSFLMBeamPosition
from XSDataMOSFLMv10 import XSDataMOSFLMImage
from XSDataMOSFLMv10 import XSDataMOSFLMNewmat
from XSDataMOSFLMv10 import XSDataMOSFLMMissettingsAngles
from XSDataMOSFLMv10 import XSDataMOSFLMInputGeneratePrediction
xsDataIndexingSolutionSelected = xsDataGeneratePredictionInput.getSelectedIndexingSolution()
xsDataCollection = xsDataGeneratePredictionInput.getDataCollection()
xsDataSubWedge = xsDataCollection.getSubWedge()[0]
xsDataImageList = xsDataSubWedge.getImage()
xsDataImageFirst = xsDataImageList[0]
xsDataCrystal = xsDataIndexingSolutionSelected.getCrystal()
xsDataOrientation = xsDataIndexingSolutionSelected.getOrientation()
xsDataExperimentalCondition = xsDataIndexingSolutionSelected.getExperimentalConditionRefined()
xsDataDetector = xsDataExperimentalCondition.getDetector()
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataMatrixA = xsDataOrientation.getMatrixA()
xsDataMatrixU = xsDataOrientation.getMatrixU()
xsDataCell = xsDataCrystal.getCell()
xsDataMOSFLMInputGeneratePrediction = XSDataMOSFLMInputGeneratePrediction()
xsDataMOSFLMNewmat = XSDataMOSFLMNewmat()
xsDataMOSFLMNewmat.setRefinedCell(xsDataCell)
xsDataMOSFLMNewmat.setAMatrix(xsDataMatrixA)
xsDataMOSFLMNewmat.setUMatrix(xsDataMatrixU)
xsDataMOSFLMInputGeneratePrediction.setMatrix(xsDataMOSFLMNewmat)
xsDataMOSFLMMissettingsAngles = XSDataMOSFLMMissettingsAngles()
xsDataMOSFLMMissettingsAngles.setPhix(XSDataAngle(0.0))
xsDataMOSFLMMissettingsAngles.setPhiy(XSDataAngle(0.0))
xsDataMOSFLMMissettingsAngles.setPhiz(XSDataAngle(0.0))
xsDataMOSFLMNewmat.setMissettingAngles(xsDataMOSFLMMissettingsAngles)
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(xsDataDetector.getBeamPositionX())
xsDataMOSFLMBeamPosition.setY(xsDataDetector.getBeamPositionY())
xsDataMOSFLMInputGeneratePrediction.setBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMInputGeneratePrediction.setMosaicity(xsDataCrystal.getMosaicity())
xsDataMOSFLMInputGeneratePrediction.setSymmetry(xsDataCrystal.getSpaceGroup().getName())
strPathFirst = xsDataImageFirst.getPath().getValue()
strDirectoryFirst = os.path.dirname(strPathFirst)
strFilenameFirst = os.path.basename(strPathFirst)
xsDataMOSFLMInputGeneratePrediction.setWavelength(xsDataBeam.getWavelength())
xsDataMOSFLMInputGeneratePrediction.setDistance(xsDataDetector.getDistance())
xsDataMOSFLMInputGeneratePrediction.setDirectory(XSDataString(strDirectoryFirst))
xsDataMOSFLMDetector = EDHandlerXSDataMOSFLMv10.getXSDataMOSFLMDetector(xsDataDetector)
xsDataMOSFLMInputGeneratePrediction.setDetector(xsDataMOSFLMDetector)
strMOSFLMTemplate = EDUtilsImage.getTemplate(strFilenameFirst, "#")
xsDataMOSFLMInputGeneratePrediction.setTemplate(XSDataString(strMOSFLMTemplate))
# The MOSFLM plugin can only handle one image
xsDataImage = xsDataSubWedge.getImage()[0]
xsDataGoniostat = xsDataSubWedge.getExperimentalCondition().getGoniostat()
xsDataMOSFLMImage = XSDataMOSFLMImage()
iImageNumber = xsDataImage.getNumber().getValue()
xsDataMOSFLMImage.setNumber(XSDataInteger(iImageNumber))
fOscillationStart = xsDataGoniostat.getRotationAxisStart().getValue()
fOscillationRange = xsDataGoniostat.getOscillationWidth().getValue()
xsDataMOSFLMImage.setRotationAxisStart(XSDataAngle(fOscillationStart))
xsDataMOSFLMImage.setRotationAxisEnd(XSDataAngle(fOscillationStart + fOscillationRange))
xsDataMOSFLMInputGeneratePrediction.setImage(xsDataMOSFLMImage)
return xsDataMOSFLMInputGeneratePrediction
def generateXSDataMOSFLMInputIntegration(_xsDataIntegrationInput):
"""
Translation from XSDataIntegrationInput to XSDataMOSFLMInputIntegration.
"""
EDVerbose.DEBUG(
"EDHandlerXSDataMOSFLMv10.generateXSDataMOSFLMInputIntegration")
EDFactoryPluginStatic.loadModule("XSDataMOSFLMv10")
from XSDataMOSFLMv10 import XSDataMOSFLMBeamPosition
from XSDataMOSFLMv10 import XSDataMOSFLMInputIntegration
from XSDataMOSFLMv10 import XSDataMOSFLMNewmat
from XSDataMOSFLMv10 import XSDataMOSFLMMissettingsAngles
xsDataCrystalRefined = _xsDataIntegrationInput.getCrystalRefined()
xsDataIndexingSolutionSelected = _xsDataIntegrationInput.getSelectedIndexingSolution(
)
if (xsDataCrystalRefined is None):
xsDataCrystalRefined = xsDataIndexingSolutionSelected.getCrystal()
xsDataCollection = _xsDataIntegrationInput.getDataCollection()
xsDataSubWedge = xsDataCollection.getSubWedge()[0]
xsDataImageList = xsDataSubWedge.getImage()
xsDataImageFirst = xsDataImageList[0]
xsDataGoniostat = xsDataSubWedge.getExperimentalCondition(
).getGoniostat()
xsDataCrystal = xsDataIndexingSolutionSelected.getCrystal()
xsDataOrientation = xsDataIndexingSolutionSelected.getOrientation()
xsDataExperimentalCondition = xsDataIndexingSolutionSelected.getExperimentalConditionRefined(
)
xsDataDetector = xsDataExperimentalCondition.getDetector()
xsDataBeam = xsDataExperimentalCondition.getBeam()
xsDataMatrixA = xsDataOrientation.getMatrixA()
xsDataMatrixU = xsDataOrientation.getMatrixU()
xsDataCell = xsDataCrystal.getCell()
xsDataMOSFLMInputIntegration = XSDataMOSFLMInputIntegration()
xsDataMOSFLMNewmat = XSDataMOSFLMNewmat()
xsDataMOSFLMNewmat.setRefinedCell(xsDataCell)
xsDataMOSFLMNewmat.setAMatrix(xsDataMatrixA)
xsDataMOSFLMNewmat.setUMatrix(xsDataMatrixU)
xsDataMOSFLMInputIntegration.setMatrix(xsDataMOSFLMNewmat)
xsDataMOSFLMMissettingsAngles = XSDataMOSFLMMissettingsAngles()
xsDataMOSFLMMissettingsAngles.setPhix(XSDataAngle(0.0))
xsDataMOSFLMMissettingsAngles.setPhiy(XSDataAngle(0.0))
xsDataMOSFLMMissettingsAngles.setPhiz(XSDataAngle(0.0))
xsDataMOSFLMNewmat.setMissettingAngles(xsDataMOSFLMMissettingsAngles)
xsDataMOSFLMBeamPosition = XSDataMOSFLMBeamPosition()
xsDataMOSFLMBeamPosition.setX(xsDataDetector.getBeamPositionX())
xsDataMOSFLMBeamPosition.setY(xsDataDetector.getBeamPositionY())
xsDataMOSFLMInputIntegration.setBeam(xsDataMOSFLMBeamPosition)
xsDataMOSFLMInputIntegration.setMosaicity(xsDataCrystal.getMosaicity())
xsDataMOSFLMInputIntegration.setSymmetry(
xsDataCrystal.getSpaceGroup().getName())
strPathFirst = xsDataImageFirst.getPath().getValue()
strDirectoryFirst = os.path.dirname(strPathFirst)
strFilenameFirst = os.path.basename(strPathFirst)
fOscillationRange = xsDataGoniostat.getOscillationWidth().getValue()
xsDataMOSFLMInputIntegration.setWavelength(xsDataBeam.getWavelength())
xsDataMOSFLMInputIntegration.setDistance(xsDataDetector.getDistance())
xsDataMOSFLMInputIntegration.setDirectory(
XSDataString(strDirectoryFirst))
xsDataMOSFLMInputIntegration.setOscillationWidth(
XSDataAngle(fOscillationRange))
xsDataMOSFLMDetector = EDHandlerXSDataMOSFLMv10.getXSDataMOSFLMDetector(
xsDataDetector)
xsDataMOSFLMInputIntegration.setDetector(xsDataMOSFLMDetector)
strMOSFLMTemplate = EDUtilsImage.getTemplate(strFilenameFirst, "#")
xsDataMOSFLMInputIntegration.setTemplate(
XSDataString(strMOSFLMTemplate))
iImageStart = None
iImageEnd = None
for xsDataImage in xsDataImageList:
iImageNumber = xsDataImage.getNumber().getValue()
if (iImageStart is None):
iImageStart = iImageNumber
elif (iImageStart > iImageNumber):
iImageStart = iImageNumber
if (iImageEnd is None):
iImageEnd = iImageNumber
elif (iImageEnd < iImageNumber):
iImageEnd = iImageNumber
xsDataMOSFLMInputIntegration.setImageStart(XSDataInteger(iImageStart))
xsDataMOSFLMInputIntegration.setImageEnd(XSDataInteger(iImageEnd))
xsDataMOSFLMInputIntegration.setRotationAxisStart(
xsDataGoniostat.getRotationAxisStart())
# print xsDataMOSFLMInputIntegration.marshal()
return xsDataMOSFLMInputIntegration