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'))
