def createMultiMers(self):
d = self.multiMers[0]
dNeu = d
for j in range(2,self.elements[-1]+1):
#print(j)
dNeu = ITFClusterLib.convolute(dNeu,d)
dNeu = ITFClusterLib.combineMasses(dNeu, self.mindist)
dNeu = ITFClusterLib.applyThresh(dNeu, self.thresh)
#print(dNeu)
self.multiMers.append(dNeu)
def createClusters(self,elements):
# create Cluster from elements dictionary
distributions = []
for key in elements.keys():
d = ITFClusterLib.loadAtomicDist(key)
n = elements[key]
temp = ITFClusterLib.selfConvolute(d,n,self.mmd,self.th)
distributions.append(temp)
# combine distributions
dFinal = distributions[0]
for mols in range(len(distributions)-1):
dFinal = ITFClusterLib.convolute(dFinal,distributions[mols+1])
dFinal = ITFClusterLib.combineMasses(dFinal, self.mmd)
dFinal = ITFClusterLib.applyThresh(dFinal, self.th)
return dFinal
def genIFCInput(self):
# define options for selecting IFC-File
# initial directory is folder displayed on screen
selectFileOptions = dict(initialdir=self.ordner.wert.get(),
defaultextension='.ifc',title='Save cluster data',
filetypes=[('IsotopeFit cluster data','*.ifc')],
initialfile='cluster.ifc')
ifcFilename = filedialog.asksaveasfilename(**selectFileOptions)
if ifcFilename == '': # Cancel is clicked
return
# Loading of existing IFC-file omitted as file was deleted
Clusters, numClusters = self.genInputCommon()
dataIFC = IFC()
for combi in numClusters:
dCombi = np.zeros((1,2))
dCombi[0,1] = 1
molname = ''
for j in range(len(combi)):
mmn = Clusters[j].elements[combi[j]]
if mmn > 0:
molname = molname+'['+Clusters[j].sumformula+']'
if mmn > 1:
molname = molname+str(mmn)
for j in range(len(combi)):
mmn = Clusters[j].elements[combi[j]]
if mmn > 0:
dCombi = ITFClusterLib.convolute(dCombi,Clusters[j].multiMers[mmn-1])
dCombi = ITFClusterLib.combineMasses(dCombi, Clusters[j].mindist)
dCombi = ITFClusterLib.applyThresh(dCombi, Clusters[j].thresh)
#multiply charged ions: divide masses by charge
dCombi[:,0] = dCombi[:,0]/float(self.charge.wert.get())
# speichern in IFC
dataIFC.addDist(dCombi,molname)
# speichern der IFC Datei
dataIFC.save(ifcFilename)
print('Done')
