def generalIsoPlot(self, formula, charge, mplCanvas, dataTable=None, curIter=None): boolAns, elemList, elemComp = getAtoms(formula) print elemList, elemComp if boolAns: isoAns = isoCalc(elemList, elemComp, charge) if isoAns[0]: isoCentroids = [] if dataTable != None and curIter != None: self.setTableVal(dataTable, curIter, 2, str(isoAns[1][0][0])) isoCentroids.append(isoAns[1][0]) isoCentroids.append(isoAns[1][1]) isoTraces = [] if self.plotGaussCB.isChecked(): ANS = self.calcGaussIsos(isoCentroids[0], isoCentroids[1], self.isoResCalc_SB.value()) boolAns, peakListX, peakListY = ANS if boolAns: for i, peakX in enumerate(peakListX): peakY = peakListY[i] isoTraces.append([peakX, peakY]) self.generalPlotHelper(isoCentroids, isoTraces, formula, charge, mplCanvas) else: self.cmpdListWidget.setItem( i, 2, QtGui.QTableWidgetItem('Formula Error'))
def calcIsotopeB(self, formula, plotGauss = True): ''' calculates isotope pattern from formula B ''' boolAns, elemList, elemComp = getAtoms(formula) print elemList, elemComp if boolAns: if plotGauss: isoAns = isoCalc(elemList, elemComp, charge = self.chargeB.value()) if isoAns[0]: self.plotWidget.canvas.ax.cla() self.isoCentroidsB = [] if not self.formulaA_CB.isChecked(): self.isoCentroidsA = [] self.isoTracesA = [] self.isoCentroidsB.append(isoAns[1][0]) self.isoCentroidsB.append(isoAns[1][1]) ANS = self.calcGaussIsos(self.isoCentroidsB[0], self.isoCentroidsB[1], self.isoResCalc_SB.value()) boolAns, peakListX, peakListY = ANS self.isoTracesB = [] if boolAns: for i,peakX in enumerate(peakListX): peakY = peakListY[i] self.isoTracesB.append([peakX, peakY]) self.plotIsos() else: print elemList print "Element List Wonky"
def calcIsotopeB(self, formula, plotGauss=True): ''' calculates isotope pattern from formula B ''' boolAns, elemList, elemComp = getAtoms(formula) print elemList, elemComp if boolAns: if plotGauss: isoAns = isoCalc(elemList, elemComp, charge=self.chargeB.value()) if isoAns[0]: self.plotWidget.canvas.ax.cla() self.isoCentroidsB = [] if not self.formulaA_CB.isChecked(): self.isoCentroidsA = [] self.isoTracesA = [] self.isoCentroidsB.append(isoAns[1][0]) self.isoCentroidsB.append(isoAns[1][1]) ANS = self.calcGaussIsos(self.isoCentroidsB[0], self.isoCentroidsB[1], self.isoResCalc_SB.value()) boolAns, peakListX, peakListY = ANS self.isoTracesB = [] if boolAns: for i, peakX in enumerate(peakListX): peakY = peakListY[i] self.isoTracesB.append([peakX, peakY]) self.plotIsos() else: print elemList print "Element List Wonky"
def generalIsoPlot(self, formula, charge, mplCanvas, dataTable = None, curIter = None): boolAns, elemList, elemComp = getAtoms(formula) print elemList, elemComp if boolAns: isoAns = isoCalc(elemList, elemComp, charge) if isoAns[0]: isoCentroids = [] if dataTable != None and curIter != None: self.setTableVal(dataTable, curIter, 2, str(isoAns[1][0][0])) isoCentroids.append(isoAns[1][0]) isoCentroids.append(isoAns[1][1]) isoTraces = [] if self.plotGaussCB.isChecked(): ANS = self.calcGaussIsos(isoCentroids[0], isoCentroids[1], self.isoResCalc_SB.value()) boolAns, peakListX, peakListY = ANS if boolAns: for i,peakX in enumerate(peakListX): peakY = peakListY[i] isoTraces.append([peakX, peakY]) self.generalPlotHelper(isoCentroids, isoTraces, formula, charge, mplCanvas) else: self.cmpdListWidget.setItem(i,2,QtGui.QTableWidgetItem('Formula Error'))