from CCP4TaskWidget import CTaskWidget from PyQt4 import QtCore,QtGui import CCP4XtalData,CCP4XtalWidgets from CCP4ErrorHandling import * #------------------------------------------------------------------- class CTaskimport_merged(CTaskWidget): #------------------------------------------------------------------- # Subclass CTaskWidget to give specific task window TASKNAME = 'import_merged' TASKVERSION = 0.1 TASKMODULE='data_entry' TASKTITLE='Import merged reflection data' SHORTTASKTITLE='Import merged' DESCRIPTION = 'Import reflection data in any format, report on contents and create CCP4i2 data objects' def __init__(self,parent): CTaskWidget.__init__(self,parent) def drawContents(self): self.openFolder(folderFunction='inputData',followFrom=False) self.createLine ( [ 'subtitle','Select a merged data file' ] ) self.createLine ( [ 'widget','HKLIN' ] ) self.openSubFrame(toggle=[ 'HKLINISMTZ', 'open', [ False ] ] ) self.createLine ( [ 'subtitle','Enter additional information' ] ) self.createLine ( [ 'widget', 'SPACEGROUPCELL' ] ) self.createLine ( [ 'label','Wavelength','widget', 'WAVELENGTH' ] ) self.createLine ( [ 'label', 'Crystal name','widget','CRYSTALNAME','label', 'Dataset name','widget','DATASETNAME' ] ) self.closeSubFrame() self.createLine (['subtitle','Any FreeR in the input file will be automatically read and completed']) # We almost certainly want to keep whatever was set when the data was saved so dont call updateFromFile #self.updateFromFile(force=False) # Beware connecting to any dataChanged from HKLIN got a signal at run time when dbFileId set on the HKLIN self.connect(self.container.inputData.HKLIN,QtCore.SIGNAL('dataChanged'),self.updateFromFile) self.getWidget('SPACEGROUPCELL').validate() def fix(self): # disconnect updateFromFile() cos that and unSetAll() were being called by processing of the HKLIN file (ef setDbFileId()) self.disconnect(self.container.inputData.HKLIN,QtCore.SIGNAL('dataChanged'),self.updateFromFile) if self.container.guiParameters.HKLINISMTZ: for item in [ 'SPACEGROUPCELL' , 'WAVELENGTH', 'CRYSTALNAME', 'DATASETNAME' ]: self.container.inputData.get(item).setQualifiers( { 'allowUndefined' : True } ) self.getWidget(item).validate() return CErrorReport() def updateFromFile(self,force=True): # Explicit call to CGenericREflnDataFile.getFileContent() otherwise CData properties code gets it wrong self.unSetAll() #print '***CTaskimport_merged.updateFromFile1', self.container.inputData.HKLIN self.container.inputData.HKLIN.loadFile() self.container.guiParameters.HKLINISMTZ = (self.container.inputData.HKLIN.getFormat() == 'mtz') fileContent = self.container.inputData.HKLIN.getFileContent() #print '***CTaskimport_merged.updateFromFile2',type(fileContent),fileContent,self.container.inputData.HKLIN.getMerged() #import traceback; traceback.print_stack(limit=6) if self.container.inputData.HKLIN.getMerged() == 'unmerged': mess = QtGui.QMessageBox.warning(self,'Importing merged file','This apppears to be an unmerged file - please use the Data Reduction task to import it') self.container.inputData.HKLIN.unSet() self.container.inputData.SPACEGROUPCELL.unSet() return else: #print 'CTaskimport_merged.updateFromFile fileContent',type(fileContent),fileContent.get() #print "fileContent", fileContent.wavelengths, fileContent.datasets, fileContent.crystalNames if force or fileContent.cell.isSet(): self.container.inputData.SPACEGROUPCELL.cell.set(fileContent.cell.fix(fileContent.cell.get())) if force or fileContent.spaceGroup.isSet(): self.container.inputData.SPACEGROUPCELL.spaceGroup.set(fileContent.spaceGroup) print '***CTaskimport_merged.updateFromFile wavelengths ',fileContent.contents('wavelengths') if fileContent.contents('wavelengths') is not None and fileContent.wavelengths.isSet() and len(fileContent.wavelengths)>0: # extract relevant wavelength for wavelength, dataset in zip(fileContent.wavelengths, fileContent.datasets): if dataset != 'HKL_base': break print "wavelength, dataset", wavelength, dataset self.container.inputData.WAVELENGTH.set(self.container.inputData.WAVELENGTH.fix(wavelength.__float__())) elif fileContent.contents('wavelength') is not None and fileContent.wavelength.isSet(): self.container.inputData.WAVELENGTH.set(self.container.inputData.WAVELENGTH.fix(fileContent.wavelength.__float__())) elif force: self.container.inputData.WAVELENGTH.unSet() if self.container.inputData.HKLIN.getFormat() == 'mtz': self.selectObsColumns() else: try: if fileContent.datasetName.isSet() and len(fileContent.datasetName)>=1: self.container.inputData.DATASETNAME.set(str(fileContent.datasetName)) elif force: self.container.inputData.DATASETNAME.unSet() except: pass try: if fileContent.crystalName.isSet() and len(fileContent.crystalName)>=1: self.container.inputData.CRYSTALNAME.set(str(fileContent.crystalName)) elif force: self.container.inputData.CRYSTALNAME.unSet() except: pass def selectObsColumns(self): hklin = self.container.inputData.HKLIN mtzModel = self.container.inputData.get('HKLIN_OBS') mtzModel.setFullPath(str(hklin)) mtzModel.loadFile() errors = mtzModel.validColumns() if errors.maxSeverity()>SEVERITY_WARNING: #print errors.report() if errors.count(cls=mtzModel.__class__,code=203)>0: QtGui.QMessageBox.warning(self,'Error in selected MTZ file','Selected MTZ file does not contain correct type of data') hklin.unSet() return elif errors.count(cls=mtzModel.__class__,code=204)>0 or errors.count(cls=mtzModel.__class__,code=205)>0: applyNow = (errors.count(cls=mtzModel.__class__,code=205)>0) #print 'handleBrowserOpenFile applyNow',applyNow,hklin self.selColDialog=CCP4XtalWidgets.CSelectColumnsWidget(parent=self,model=mtzModel,applyNow=applyNow,filename=str(hklin)) self.connect(self.selColDialog,QtCore.SIGNAL('apply'),self.handleSelColDialogApply) self.connect(self.selColDialog,QtCore.SIGNAL('cancel'),self.handleSelColDialogCancel) else: pass def handleSelColDialogApply(self): contentFlag,i2Names,dataset,colLabels = self.selColDialog.getSelection() #print 'handleSelColDialogApply getSelection',contentFlag,i2Names,dataset,colLabels try: self.selColDialog.hide() except: pass jobId = self.jobId() projectId = self.projectId() mtzModel = self.container.inputData.HKLIN_OBS mtzModel.setFullPath(str(self.container.inputData.HKLIN)) #print 'handleSelColDialogApply',contentFlag,i2Names,dataset,colLabels error = mtzModel.splitMtz(jobId=jobId,projectId=projectId,contentFlag=None,i2Labels=i2Names,columnLabels=colLabels) sourceFileName = mtzModel.__dict__.get('sourceFileName','') if sourceFileName is None: sourceFileName = '' #print 'handleSelColDialogApply',error.report(),sourceFileName if error.maxSeverity()==SEVERITY_WARNING and error[0]['code']==212: mess = QtGui.QMessageBox.warning(self,self.windowTitle(),'This data is already imported as\n'+error[0]['details']) elif error.maxSeverity()>=SEVERITY_WARNING: if error[0]['code']==211: mess = QtGui.QMessageBox.warning(self,self.windowTitle(),'No column data selected') else: error.warningMessage(windowTitle='Splitting MTZ: '+sourceFileName,jobId=jobId,parent=self) self.container.inputData.HKLIN.unSet() else: mtzModel.loadFile() # columnGroup.get() is dict of form {'SIGF': 'SIGFNAT', 'F': 'FNAT'} columnGroup = mtzModel.__dict__['columnGroupList'][contentFlag-1].get() #print 'columnGroup',content_flag,columnGroup,mtzModel.CONTENT_SIGNATURE_LIST[content_flag-1] columns = '' ok = True for colName in mtzModel.CONTENT_SIGNATURE_LIST[contentFlag-1]: #print 'handleSelColDialogApply',colName,columnGroup[colName] if columnGroup[colName] is None or columnGroup[colName] in ['']: ok = False else: columns = columns+str(columnGroup[colName])+',' #print 'CMiniMtzDataFileView.handleDialogApply HKLIN_OBS',self.container.inputData.HKLIN_OBS,self.container.inputData.HKLIN_OBS.exists() #print 'CMiniMtzDataFileView.handleDialogApply contentFlag',ok,contentFlag,columns self.selColDialog.deleteLater() if not ok: self.unSetAll(ifHklin=True) else: self.container.inputData.HKLIN_OBS_CONTENT_FLAG = contentFlag self.container.inputData.HKLIN_OBS_COLUMNS = columns[0:-1] #print 'HKLIN_OBS_COLUMNS',self.container.inputData.HKLIN_OBS_COLUMNS #print 'handleSelColDialogApply',mtzModel.fileContent.datasets,mtzModel.fileContent.crystalNames # Expect the datasets/cryalNames lists to be HKL_base and possibly the crystal/dataset for the extracted data self.container.inputData.DATASETNAME.set(str(mtzModel.fileContent.datasets[-1])) self.container.inputData.CRYSTALNAME.set(str(mtzModel.fileContent.crystalNames[-1])) self.container.inputData.SPACEGROUPCELL.cell.set(mtzModel.fileContent.datasetCells[-1]) self.getWidget('DATASETNAME').validate() self.getWidget('CRYSTALNAME').validate() def handleSelColDialogCancel(self): self.selColDialog.hide() self.selColDialog.deleteLater() self.unSetAll(ifHklin=True) def unSetAll(self,ifHklin=False): for item in ['HKLIN_OBS','HKLIN_OBS_COLUMNS','HKLIN_OBS_CONTENT_FLAG','CRYSTALNAME','DATASETNAME']: self.container.inputData.get(item).unSet() for item in ['WAVELENGTH','CRYSTALNAME','DATASETNAME']: self.getWidget(item).validate() if ifHklin: self.container.inputData.HKLIN.blockSignals(True) self.container.inputData.HKLIN.unSet() self.container.inputData.HKLIN.blockSignals(False)