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 combineClusters(self,startwert='',node='Cluster'):
#combine clusters
#create lists for cartesian product
if self.clusterTree.baum.get_children(node) == ():
#am Ende eines Astes
#print(startwert)
elements, charge = ITFClusterLib.parseFormula(startwert)
#print(elements)
oneString = ITFClusterLib.oneString(elements, charge)
#print(oneString)
if oneString in self.combinedClusters.keys():
print('Cluster already in list')
else:
#create cluster
knoten = self.nodes[node]
temp = knoten.createClusters(elements)
#multiply charged ions: divide masses by charge
temp[:,0] = temp[:,0]/float(charge)
self.combinedClusters[oneString] = temp
# speichern in IFC
self.dataIFC.addDist(temp,oneString)
return
for child in self.clusterTree.baum.get_children(node):
knoten = self.nodes[child]
if node == 'Cluster': #äusserster Knoten
temp = self.clusterTree.baum.item(child,'text')
temp = temp.split('{')
startwert = temp[3].strip('}')
for j in knoten.elements:
#print(j)
if j > 1:
self.combineClusters(startwert+'['+
knoten.sumFormula+']'+str(j),child)
elif j == 1:
self.combineClusters(startwert+'['+knoten.sumFormula+']',child)
else:
self.combineClusters(startwert,child)
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')
def __init__(self,nlist,name,clist,mmd,th,folder):
if '[' in nlist:
self.elements = list(map(int,nlist.strip('[]').split(',')))
else:
temp = list(map(int,nlist.split(':')))
if len(temp) > 2: #step is given
self.elements = range(temp.pop(0),temp.pop()+1,temp.pop(0))
else:
self.elements = range(temp.pop(0),temp.pop()+1)
#print(self.elements)
self.name = name
self.sumformula = clist
self.mindist = mmd
self.thresh = th
self.multiMers = []
distribution, elements = ITFClusterLib.parseMolecule(clist,mmd,th)
self.multiMers.append(distribution)
self.createMultiMers()