def onSave(self, evt):
"""Save current pattern as doument."""
# check data
if self.currentPatternScan == None or self.currentCompound == None:
wx.Bell()
return
# get ion
if self.currentIon != None:
charge = self.currentIon[3]
ion = self.currentIon[4]
else:
charge = 0
ion = '[M]'
# make document
document = doc.document()
document.dirty = True
document.title = '%s %s' % (self.currentCompound.formula(), ion)
document.spectrum = copy.deepcopy(self.currentPatternScan)
# make annotations
mass = self.currentCompound.mass()
mz = self.currentCompound.mz(
charge=charge,
agentFormula=config.massCalculator['ionseriesAgent'],
agentCharge=config.massCalculator['ionseriesAgentCharge'])
document.annotations.append(
doc.annotation(label='monoisotopic m/z',
mz=mz[0],
ai=config.massCalculator['patternIntensity'],
base=config.massCalculator['patternBaseline']))
document.annotations.append(
doc.annotation(label='average m/z',
mz=mz[1],
ai=config.massCalculator['patternIntensity'],
base=config.massCalculator['patternBaseline']))
# make notes
document.notes = 'Theoretical isotopic pattern.\n'
document.notes += 'FWHM: %s\n\n' % (
config.massCalculator['patternFwhm'])
document.notes += 'Compound: %s\n' % (self.currentCompound.formula())
document.notes += 'Monoisotopic mass: %s\n' % (mass[0])
document.notes += 'Average mass: %s\n\n' % (mass[1])
document.notes += 'Ion: %s\n' % (ion)
document.notes += 'Monoisotopic m/z: %s\n' % (mz[0])
document.notes += 'Average m/z: %s\n' % (mz[1])
# add document
self.parent.onDocumentNew(document=document)
def onSave(self, evt):
"""Save current pattern as doument."""
# check data
if self.currentPatternScan == None or self.currentCompound == None:
wx.Bell()
return
# get ion
if self.currentIon != None:
charge = self.currentIon[3]
ion = self.currentIon[4]
else:
charge = 0
ion = '[M]'
# make document
document = doc.document()
document.dirty = True
document.title = '%s %s' % (self.currentCompound.formula(), ion)
document.spectrum = copy.deepcopy(self.currentPatternScan)
# make annotations
mass = self.currentCompound.mass()
mz = self.currentCompound.mz(charge=charge, agentFormula=config.massCalculator['ionseriesAgent'], agentCharge=config.massCalculator['ionseriesAgentCharge'])
document.annotations.append(doc.annotation(label='monoisotopic m/z', mz=mz[0], ai=config.massCalculator['patternIntensity'], base=config.massCalculator['patternBaseline']))
document.annotations.append(doc.annotation(label='average m/z', mz=mz[1], ai=config.massCalculator['patternIntensity'], base=config.massCalculator['patternBaseline']))
# make notes
document.notes = 'Theoretical isotopic pattern.\n'
document.notes += 'FWHM: %s\n\n' % (config.massCalculator['patternFwhm'])
document.notes += 'Compound: %s\n' % (self.currentCompound.formula())
document.notes += 'Monoisotopic mass: %s\n' % (mass[0])
document.notes += 'Average mass: %s\n\n' % (mass[1])
document.notes += 'Ion: %s\n' % (ion)
document.notes += 'Monoisotopic m/z: %s\n' % (mz[0])
document.notes += 'Average m/z: %s\n' % (mz[1])
# add document
self.parent.onDocumentNew(document=document)
def onAnnotate(self, evt=None):
"""Annotate selected peak."""
# check document and selected peak
if self.currentDocument == None or self.selectedPeak == None:
wx.Bell()
return
# make annotation
peak = self.currentDocument.spectrum.peaklist[self.selectedPeak]
annot = doc.annotation(label='', mz=peak.mz, ai=peak.ai, base=peak.base, charge=peak.charge)
# get annotation label
dlg = dlgNotation(self.parent, annot, button='Add')
if dlg.ShowModal() == wx.ID_OK:
dlg.Destroy()
else:
dlg.Destroy()
return
# add annotation
self.currentDocument.annotations.append(annot)
self.currentDocument.sortAnnotations()
self.parent.onDocumentChanged(items=('annotations'))