def mol_cluster(self):
if self.mol_type == 0:
mols0, count0 = cluster(0, self.lattice)
self.mdense = count0
mols1, count1 = cluster(1, self.lattice)
self.m1d = count1
mols2, count2 = cluster(2, self.lattice)
self.m2d = count2
newlist = []
count3 = 0
# mol_list = range(self.num_mol)
for i in range(len(mols0)):
for j in range(len(mols0[i])):
if mols0[i][j] not in newlist:
newlist.append(mols0[i][j])
for i in range(len(mols1)):
for j in range(len(mols1[i])):
if mols1[i][j] not in newlist:
newlist.append(mols1[i][j])
for i in range(len(mols2)):
for j in range(len(mols2[i])):
if mols2[i][j] not in newlist:
newlist.append(mols2[i][j])
for i in range(self.num_mol):
if i not in newlist:
count3 = count3 + 1
self.mdis = count3
elif self.mol_type == 1:
mols0, count0 = cluster(0, self.lattice)
self.mdense= count0
mols1, count1 = cluster(1, self.lattice)
self.m1d = count1
mols2, count2 = cluster(3, self.lattice)
self.m2d = count2
newlist = []
count3 = 0
# mol_list = range(self.num_mol)
for i in range(len(mols0)):
for j in range(len(mols0[i])):
if mols0[i][j] not in newlist:
newlist.append(mols0[i][j])
for i in range(len(mols1)):
for j in range(len(mols1[i])):
if mols1[i][j] not in newlist:
newlist.append(mols1[i][j])
for i in range(len(mols2)):
for j in range(len(mols2[i])):
if mols2[i][j] not in newlist:
newlist.append(mols2[i][j])
for i in range(self.num_mol):
if i not in newlist:
count3 = count3 + 1
self.mdis = count3
self.mtotal = self.mdense + self.m1d + self.m2d + self.mdis
self.mdense_p = self.mdense / self.mtotal
self.m1d_p = self.m1d / self.mtotal
self.m2d_p = self.m2d / self.mtotal
self.mdis_p = self.mdis / self.mtotal
def clustering(self,mode): mols,count = cluster(mode,self.lattice) # mols: list, count: total number return mols,count
