from CCP4ReportParser import * import sys from lxml import etree import math class ShelxCDEBaseReport(Report): def __init__(self, *args, **kws): Report.__init__(self, *args, **kws) self.outputXml = self.jobStatus is not None and self.jobStatus.lower() == 'running' if self.jobStatus is None or self.jobStatus.lower() is 'nooutput': return self.addDiv(style='clear:both;') self.defaultReport() def shelXCReport(self,parent=None,initiallyOpen = False): if parent is None: parent = self tagsAndKeys = {'N(data)':'NData','':'IOverSig','%Complete':'Completeness','':'AnomalousSignal'} keysAndTags = {} for tag in tagsAndKeys: keysAndTags[tagsAndKeys[tag]] = tag shelxcFolder = parent.addFold(label='Shelxc data analysis', initiallyOpen = initiallyOpen) shelxcFolder.addText(text='Analysis of the different datasets provided') datasetNodes = self.xmlnode.xpath('//Dataset') if len(datasetNodes) > 0: galleryObject = shelxcFolder.addObjectGallery(contentWidth='600px',height='214px',tableWidth='50px',style='border:1px solid black;float:left;width:660px;height:224px;') for iDataset, datasetNode in enumerate(datasetNodes): if len(datasetNode.xpath('DataAnalysis'))>0: try: title=datasetNode.xpath('Name')[0].text except: title = 'Dataset' datasetDiv = galleryObject.addDiv(style='border:0px solid white;width:590px;height:210px;float:left;',label=title) tableDiv = datasetDiv.addDiv(style='border:0px solid white;width:200px;height:210px;float:left;') table = tableDiv.addTable(transpose=True,xmlnode=datasetNode,internalId='ShelxCDataset_Table_'+str(iDataset), outputXml=True) table.addData(title='<|E^2-1|>',select='eSquaredMinus1') table.addData(title='Refl. read',select='ReflectionsRead') table.addData(title='Unique refl.',select='UniqueReflections') table.addData(title='Highest res.',select='HighestResolution') graph = datasetDiv.addFlotGraph(xmlnode=datasetNode, select = 'DataAnalysis/Bin',style='width:300px;height:200px;border:0px solid white;float:left;',title=title,internalId='ShelxCDataset_Graph_'+str(iDataset), outputXml=True) resNodes = datasetNode.xpath('DataAnalysis/Bin/HighRes') resData = [1./math.pow(float(resNode.text),2.0) for resNode in resNodes] graph.addData(title='Resolution',data=resData) iKey = 2 for key in keysAndTags: graph.addData(select = key, title=keysAndTags[key]) plot = graph.addPlotObject() plot.append('title',keysAndTags[key]) plot.append('plottype','xy') plot.append('xintegral','false') plot.append('xscale','oneoversqrt') plotLine = plot.append('plotline',xcol=1,ycol=iKey) iKey += 1 parent.addDiv(style='clear:both;') def shelXDReport(self, parent=None, initiallyOpen=False): if parent is None: parent = self shelXDNode = self.xmlnode.xpath0('//Shelxd') if shelXDNode is not None: shelxdFold = parent.addFold(label='ShelxD solutions',initiallyOpen=initiallyOpen) shelxdFold.addText(text='Quality metrics of different solutions') graphsDiv = shelxdFold.addDiv(style='width:620px; height:350px; border:1px solid black;float:left;') graph = graphsDiv.addFlotGraph(xmlnode=shelXDNode,select='Try',style='width:300px;height:300px;border:0px solid white;float:left;',title='Figures of merit',outputXml=True,internalId="FiguresOfMerit") plot = graph.addPlotObject() plot.append('title','Scores for each solution') iProperty = 1 for property in ['Number','CCAll','CCWeak','CFOM','PATFOM']: graph.addData(select=property, title=property) if iProperty > 1: plot.append('plottype','xy') plot.append('xintegral','true') plotLine = plot.append('plotline',xcol=1,ycol=iProperty) iProperty += 1 graph = graphsDiv.addFlotGraph(xmlnode=shelXDNode,select='Try',style='width:300px;height:300px;border:0px solid white;float:left;',title='CCall vs CCweak',outputXml=True,internalId="CCAllVsCCWeak") plot = graph.addPlotObject() plot.append('title','CCall vs CCweak') iProperty = 1 for property in ['CCAll','CCWeak']: graph.addData(select=property, title=property) if iProperty > 1: plot.append('title',property) plot.append('plottype','xy') plot.append('xintegral','true') plotLine = plot.append('plotline',xcol=1,ycol=iProperty) plotLine.append('linestyle','.') iProperty += 1 shelxdFold.addDiv(style='clear:both;') lstNodes = shelXDNode.xpath('LstText') if len(lstNodes) > 0: lstFold = shelxdFold.addFold(label='Text of result_fa.lst file', initiallyOpen=False) for lstNode in lstNodes: lstFold.addPre(outputXml=self.outputXml, internalId="ShelxDLstText", text = lstNode.text) def shelXEReport(self, parent=None, initiallyOpen=False, idRoot=""): if parent is None: parent = self globalTraceNodes = self.xmlnode.xpath('Shelxe/GlobalAutotracingCycle') if len(globalTraceNodes) >0: shelxeFold = parent.addFold(label='ShelxE progress',initiallyOpen=initiallyOpen) shelxeFold.addText(text='Progress of density modification for each cycle of autobuild') galleryObject = shelxeFold.addObjectGallery(contentWidth='600px',height='230px',tableWidth='50px',style='border:1px solid black;float:left;width:660px;height:230px;') for globalTraceNode in reversed(globalTraceNodes): cycleNumber = globalTraceNode.xpath('Number')[0].text cycleDiv = galleryObject.addDiv(style='border:1px solid green;height:230px; width:600px;',label=cycleNumber) summaryText = '' fomNodes = globalTraceNode.xpath('OverallFOMs/FOM') if len(fomNodes) > 0: summaryText += ('FOM: ' + fomNodes[-1].text) ccNodes = globalTraceNode.xpath('OverallFOMs/PseudoFreeCC') if len(ccNodes) > 0: summaryText += (', Pseudo Free-CC: ' + ccNodes[-1].text) contrastNodes = globalTraceNode.xpath('Cycle/Contrast') if len(contrastNodes) > 0: summaryText += (', Contrast: ' + contrastNodes[-1].text) connectNodes = globalTraceNode.xpath('Cycle/Connect') if len(connectNodes) > 0: summaryText += (', Connect: ' + connectNodes[-1].text) cycleDiv.append(''+summaryText+'') if len(connectNodes) > 0 or len(contrastNodes) > 0: graph = cycleDiv.addFlotGraph(xmlnode=globalTraceNode,select='Cycle',style='width:450px;height:200px;border:0px solid white;',outputXml=True, title='ShelXE', internalId=idRoot+'ShelXEStats_BuildCycle_'+cycleNumber) plot = graph.addPlotObject() iProperty = 1 for property in ['Number','Wt','Contrast','Connect']: graph.addData(select=property, title=property) if iProperty > 1: plot.append('title',property) plot.append('plottype','xy') plot.append('xintegral','true') plotLine = plot.append('plotline',xcol=1,ycol=iProperty) iProperty += 1 lstNodes = self.xmlnode.xpath('Shelxe/LstText') if len(lstNodes) > 0: shelxeFold.addDiv(style='clear:both;') lstFold = shelxeFold.addFold(label='Text of ".lst" file', initiallyOpen=False) for lstNode in lstNodes: lstFold.addPre(outputXml=self.outputXml, internalId=idRoot+"ShelxELstText", text = lstNode.text)