def OnwallIneffectiveCollision(self, mole, oldMol, index):
operator = Operators()
newMol = operator.OnWall(oldMol)
PEnew = CRO().CalculatePE(mole, newMol)
KEnew = 0.0
mole.numHit[index] = mole.numHit[index] + 1
t = mole.PE1[index] + mole.KE1[index]
if (t >= PEnew):
a = (random.uniform(0, 1) *
(1 - self.KELossRate)) + self.KELossRate
KEnew = (mole.PE1[index] - PEnew + mole.KE1[index]) * a
mole.moleculeTable[index] = newMol
mole.PE1[index] = PEnew
mole.KE1[index] = KEnew
if (mole.PE1[index] < mole.minPE[index]):
mole.minStruct[index] = mole
mole.minPE[index] = mole.PE1[index]
mole.minHit[index] = mole.numHit[index]
def OnwallIneffectiveCollision(self,mole,oldMol, index,shiftcost,flowcost,N): operator = Operators() newMol = operator.OnWall(oldMol) PEnew = CRO().CalculatePE(newMol,shiftcost,flowcost,N) KEnew = 0.0 #mole.numHit[index] = mole.numHit[index] + 1 t = mole.PE[index] + mole.KE1[index] if (t>=PEnew): a = (random.uniform(0,1) * (1-self.KELossRate))+self.KELossRate #KEnew = (mole.PE[index] - PEnew + mole.KE[index])*a ''' #mole.KE1[index] = KEnew if(mole.PE[index]<mole.minPE[index]): mole.minStruct.append(mole) #mole.minPE[index] = mole.PE[index] #mole.minHit[index] = mole.numHit[index] #endif ''' mole.moleculeTable.append(newMol) mole.KE1.append(KEnew) #print(mole.moleculeTable) mole.PE.append(PEnew) mole.KE1.append(KEnew)
