class EDPluginControlCharacterisationv10(EDPluginControl):
"""
The Plugin that controls the whole characterisation.
"""
def __init__ (self):
EDPluginControl.__init__(self)
self.setXSDataInputClass(XSDataCollection)
self.__strPluginIndexingName = "EDPluginControlIndexingv10"
self.__edPluginIndexing = None
self.__strPluginIntegrationName = "EDPluginControlIntegrationv10"
self.__edPluginIntegration = None
self.__strPluginStrategyName = "EDPluginControlStrategyv10"
self.__edPluginStrategy = None
self.__xsDataCharacterisation = None
def checkParameters(self):
"""
Checks the mandatory parameters
"""
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.checkParameters")
self.checkMandatoryParameters(self.getDataInput(), "Data Input is None")
self.checkMandatoryParameters(self.getDataInput().getDiffractionPlan(), "diffractionPlan")
def preProcess(self, _edObject=None):
"""
Gets the Configuration Parameters, if found, overrides default parameters
"""
EDPluginControl.preProcess(self, _edObject)
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.preProcess...")
self.__edPluginIndexing = self.loadPlugin(self.__strPluginIndexingName , "Indexing")
self.__edPluginIntegration = self.loadPlugin(self.__strPluginIntegrationName, "Integration")
self.__edPluginStrategy = self.loadPlugin(self.__strPluginStrategyName , "Strategy")
if (self.__edPluginIndexing is not None):
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.preProcess: " + self.__strPluginIndexingName + " Found... setting Data Input")
# create Data Input for indexing
xsDataCollection = self.getDataInput()
xsDataSample = xsDataCollection.getSample()
xsDataSubWedgeList = xsDataCollection.getSubWedge()
xsDataExperimentalCondition = xsDataSubWedgeList[0].getExperimentalCondition()
xsDataIndexingInput = XSDataIndexingInput()
xsDataIndexingInput.setDataCollection(xsDataCollection)
xsDataIndexingInput.setExperimentalCondition(xsDataExperimentalCondition)
xsDataDiffractionPlan = xsDataCollection.getDiffractionPlan()
xsDataStringForcedSpaceGroup = xsDataDiffractionPlan.getForcedSpaceGroup()
if (xsDataStringForcedSpaceGroup is not None):
xsDataCrystal = XSDataCrystal()
xsDataSpaceGroup = XSDataSpaceGroup()
xsDataSpaceGroup.setName(xsDataStringForcedSpaceGroup)
xsDataCrystal.setSpaceGroup(xsDataSpaceGroup)
xsDataIndexingInput.setCrystal(xsDataCrystal)
self.__edPluginIndexing.setDataInput(xsDataIndexingInput)
# Populate characterisation object
self.__xsDataCharacterisation = XSDataCharacterisation()
self.__xsDataCharacterisation.setDataCollection(XSDataCollection.parseString(xsDataCollection.marshal()))
def process(self, _edObject=None):
EDPluginControl.process(self, _edObject)
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.process")
self.connectProcess(self.__edPluginIndexing.executeSynchronous)
self.__edPluginIndexing.connectSUCCESS(self.doIndexingToIntegrationTransition)
self.__edPluginIndexing.connectFAILURE(self.doFailureActionIndexing)
self.__edPluginIntegration.connectSUCCESS(self.doIntegrationToStrategyTransition)
self.__edPluginIntegration.connectFAILURE(self.doFailureActionIntegration)
self.__edPluginStrategy.connectFAILURE(self.doFailureActionStrategy)
self.__edPluginStrategy.connectSUCCESS(self.doSuccessActionStrategy)
def postProcess(self, _edObject=None):
EDPluginControl.postProcess(self, _edObject)
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.postProcess")
if (self.__xsDataCharacterisation is not None):
self.setDataOutput(self.__xsDataCharacterisation)
def doIndexingToIntegrationTransition(self, _edPlugin=None):
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.doIndexingToIntegrationTransition")
self.retrieveSuccessMessages(_edPlugin, "EDPluginControlCharacterisationv10.doIntegrationToStrategyTransition")
xsDataIndexingResult = self.__edPluginIndexing.getDataOutput()
self.__xsDataCharacterisation.setIndexingResult(xsDataIndexingResult)
xsDataIntegrationInput = XSDataIntegrationInput()
xsDataIntegrationInput.setDataCollection(self.__xsDataCharacterisation.getDataCollection())
xsDataIntegrationInput.setExperimentalConditionRefined(xsDataIndexingResult.getSelectedSolution().getExperimentalConditionRefined())
xsDataIntegrationInput.setSelectedIndexingSolution(xsDataIndexingResult.getSelectedSolution())
self.__edPluginIntegration.setDataInput(xsDataIntegrationInput)
self.__edPluginIntegration.executeSynchronous()
def doIntegrationToStrategyTransition(self, _edPlugin=None):
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.doIntegrationToStrategyTransition")
self.retrieveSuccessMessages(_edPlugin, "EDPluginControlCharacterisationv10.doIntegrationToStrategyTransition")
xsDataIntegrationOutput = self.__edPluginIntegration.getDataOutput()
self.__xsDataCharacterisation.setIntegrationResult(xsDataIntegrationOutput)
#EDVerbose.DEBUG( self.__xsDataExperimentCharacterisation.marshal() )
xsDataStrategyInput = XSDataStrategyInput()
xsDataSolutionSelected = self.__xsDataCharacterisation.getIndexingResult().getSelectedSolution()
xsDataStrategyInput.setCrystalRefined(xsDataSolutionSelected.getCrystal())
xsDataStrategyInput.setSample(self.__xsDataCharacterisation.getDataCollection().getSample())
xsDataIntegrationSubWedgeResultList = xsDataIntegrationOutput.getIntegrationSubWedgeResult()
xsDataStrategyInput.setBestFileContentDat(xsDataIntegrationSubWedgeResultList[0].getBestfileDat())
xsDataStrategyInput.setBestFileContentPar(xsDataIntegrationSubWedgeResultList[0].getBestfilePar())
xsDataStrategyInput.setExperimentalCondition(xsDataIntegrationSubWedgeResultList[0].getExperimentalConditionRefined())
for xsDataIntegrationSubWedgeResult in xsDataIntegrationSubWedgeResultList:
xsDataStrategyInput.addBestFileContentHKL(xsDataIntegrationSubWedgeResult.getBestfileHKL())
xsDataStrategyInput.setDiffractionPlan(self.__xsDataCharacterisation.getDataCollection().getDiffractionPlan())
#print xsDataStrategyInput.marshal()
self.__edPluginStrategy.setDataInput(xsDataStrategyInput)
self.__edPluginStrategy.executeSynchronous()
def doFailureActionIndexing(self, _edPlugin=None):
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.doFailureActionIndexing")
self.retrieveFailureMessages(_edPlugin, "EDPluginControlCharacterisationv10.doFailureActionIndexing")
def doFailureActionIntegration(self, _edPlugin=None):
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.doFailureActionIntegration")
self.retrieveFailureMessages(_edPlugin, "EDPluginControlCharacterisationv10.doFailureActionIntegration")
def doFailureActionStrategy(self, _edPlugin=None):
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.doFailureActionStrategy")
self.retrieveFailureMessages(_edPlugin, "EDPluginControlCharacterisationv10.doFailureActionStrategy")
def doSuccessActionStrategy(self, _edPlugin):
"""
retrieve the potential warning messages
"""
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.doSuccessActionStrategy")
self.retrieveSuccessMessages(_edPlugin, "EDPluginControlCharacterisationv10.doSuccessActionStrategy")
xsDataStrategyResult = self.__edPluginStrategy.getDataOutput()
self.__xsDataCharacterisation.setStrategyResult(xsDataStrategyResult)
def configure(self):
EDPluginControl.configure(self)
EDVerbose.DEBUG("EDPluginControlCharacterisationv01.configure")
pluginConfiguration = self.getConfiguration()
if(pluginConfiguration == None):
strWarningMessage = EDMessage.WARNING_NO_PLUGIN_CONFIGURATION_ITEM_FOUND_02 % ('EDPluginControlCharacterisationv01.configure', self.getPluginName())
EDVerbose.DEBUG(strWarningMessage)
else:
strSymopHome = EDConfiguration.getStringParamValue(pluginConfiguration, "KAPPA")
if(strSymopHome == None or strSymopHome != "ON"):
self.__strPluginStrategyName = "EDPluginControlStrategyv10"
else:
self.__strPluginStrategyName = "EDPluginControlKappaStrategyv10"
strSymopHome = EDConfiguration.getStringParamValue(pluginConfiguration, "POINTLESS")
if(strSymopHome == None or strSymopHome != "ON"):
self.__strPluginIntegrationName = "EDPluginControlIntegrationv10"
else:
self.__strPluginIntegrationName = "EDPluginControlIntegrationPointlessv10"
def generateExecutiveSummary(self, _edPlugin):
"""
Generates a summary of the execution of the plugin.
"""
EDVerbose.DEBUG("EDPluginControlCharacterisationv10.generateExecutiveSummary")
self.addExecutiveSummaryLine("Summary of characterisation:")
self.addErrorWarningMessagesToExecutiveSummary("Characterisation failure! Error messages: ")
self.addExecutiveSummarySeparator()
xsDataCollection = self.getDataInput()
xsDataDiffractionPlan = xsDataCollection.getDiffractionPlan()
self.addExecutiveSummaryLine("Diffraction plan:")
if (xsDataDiffractionPlan.getComplexity() is not None):
self.addExecutiveSummaryLine("BEST complexity : %s" % xsDataDiffractionPlan.getComplexity().getValue())
if (xsDataDiffractionPlan.getAimedCompleteness() is not None):
self.addExecutiveSummaryLine("Aimed completeness : %6.1f [%%]" % (100.0 * xsDataDiffractionPlan.getAimedCompleteness().getValue()))
if (xsDataDiffractionPlan.getRequiredCompleteness() is not None):
self.addExecutiveSummaryLine("Required completeness : %6.1f [%%]" % (100.0 * xsDataDiffractionPlan.getRequiredCompleteness().getValue()))
if (xsDataDiffractionPlan.getAimedIOverSigmaAtHighestResolution() is not None):
self.addExecutiveSummaryLine("Aimed I/sigma at highest resolution : %6.1f" % xsDataDiffractionPlan.getAimedIOverSigmaAtHighestResolution().getValue())
if (xsDataDiffractionPlan.getAimedResolution() is not None):
self.addExecutiveSummaryLine("Aimed resolution : %6.1f [A]" % xsDataDiffractionPlan.getAimedResolution().getValue())
if (xsDataDiffractionPlan.getRequiredResolution() is not None):
self.addExecutiveSummaryLine("Required resolution : %6.1f [A]" % xsDataDiffractionPlan.getRequiredResolution().getValue())
if (xsDataDiffractionPlan.getAimedMultiplicity() is not None):
self.addExecutiveSummaryLine("Aimed multiplicity : %6.1f" % xsDataDiffractionPlan.getAimedMultiplicity().getValue())
if (xsDataDiffractionPlan.getRequiredMultiplicity() is not None):
self.addExecutiveSummaryLine("Required multiplicity : %6.1f" % xsDataDiffractionPlan.getRequiredMultiplicity().getValue())
if (xsDataDiffractionPlan.getForcedSpaceGroup() is not None):
self.addExecutiveSummaryLine("Forced space group : %6s" % xsDataDiffractionPlan.getForcedSpaceGroup().getValue())
if (xsDataDiffractionPlan.getMaxExposureTimePerDataCollection() is not None):
self.addExecutiveSummaryLine("Max exposure time per data collection : %6.1f [s]" % xsDataDiffractionPlan.getMaxExposureTimePerDataCollection().getValue())
self.addExecutiveSummarySeparator()
if (self.__edPluginIndexing is not None):
self.appendExecutiveSummary(self.__edPluginIndexing, "Indexing : ")
if (self.__edPluginIntegration is not None):
self.appendExecutiveSummary(self.__edPluginIntegration, "Integration : ")
if (self.__edPluginStrategy is not None):
self.appendExecutiveSummary(self.__edPluginStrategy, "Strategy : ")
