diff options
Diffstat (limited to 'Simulator/Databases/Databases.py')
| -rw-r--r-- | Simulator/Databases/Databases.py | 433 |
1 files changed, 433 insertions, 0 deletions
diff --git a/Simulator/Databases/Databases.py b/Simulator/Databases/Databases.py new file mode 100644 index 0000000..000b6ba --- /dev/null +++ b/Simulator/Databases/Databases.py @@ -0,0 +1,433 @@ +# -*- coding: utf-8 -*- +""" +Created on Wed Dec 25 17:41:56 2019 + +@author: Eshika Mahajan +""" + +import xml.dom.minidom +import os +DOMTree = xml.dom.minidom.parse("chemsep1.xml") +compounds = DOMTree.documentElement +compound = compounds.getElementsByTagName("compound") + +class ChemsepDatabase(): + + def __init__(self): + self.comp_name_list=list() + self.name = 'chemsep' + for comp in compound: + self.compName=comp.getElementsByTagName('CompoundID')[0].getAttribute('value') + self.comp_name_list.append(self.compName+'(' + self.name + ')') + self.comp_prop_list=list() + + def get_comp_name_list(self): + return self.comp_name_list + + #attrib: + #CAS fro CAS Number + #CompoundID for Name + #Smiles for Molecular Formula + #MolecularWeight for Molecular Weight + + +#GETTING 'ATTRIBUTE''S VALUE OF THE COMPOUND 'COMPS' +#COMP IS AN ITERATING VALUE IN THE XML TAG COMPOUND + def get_value(self,comps,attrib): + self.comps=comps + self.x='' + for comp in compound: + compName = comp.getElementsByTagName("CompoundID")[0].getAttribute("value") + if compName==comps: + try: + self.x=comp.getElementsByTagName(attrib)[0].getAttribute("value") + except IndexError: + self.x = "-" + return (self.x) + +#CREATING comp_prop_list LIST OF THE COMPOUND SELECTED + + def get_comp_prop(self,comps): + #i=1 + self.comps = comps + for comp in compound: + compName = comp.getElementsByTagName("CompoundID")[0].getAttribute("value") + if compName==self.comps: + CompName = compName.replace(" ","") + CompName = CompName.replace("-","") + CompName = CompName.replace(",","") + CompName = CompName.replace("1","One") + CompName = CompName.replace("2","Two") + CompName = CompName.replace("3","Three") + CompName = CompName.replace("4","Four") + CompName = CompName.replace("5","Five") + + CAS = comp.getElementsByTagName("CAS")[0].getAttribute("value") + CriticalTemp = comp.getElementsByTagName("CriticalTemperature")[0].getAttribute("value") + CriticalPres = comp.getElementsByTagName("CriticalPressure")[0].getAttribute("value") + CriticalVol = comp.getElementsByTagName("CriticalVolume")[0].getAttribute("value") + CriticalComp = comp.getElementsByTagName("CriticalCompressibility")[0].getAttribute("value") + + try: + NormalBoilPoint = comp.getElementsByTagName("NormalBoilingPointTemperature")[0].getAttribute("value") + except IndexError: + NormalBoilPoint = "0" + try: + NormalMeltingPoint = comp.getElementsByTagName("NormalMeltingPointTemperature")[0].getAttribute("value") + except IndexError: + NormalMeltingPoint = "0" + try: + TripPntTemp = comp.getElementsByTagName("TriplePointTemperature")[0].getAttribute("value") + except IndexError: + TripPntTemp = "0" + try: + TripPntPres = comp.getElementsByTagName("TriplePointPressure")[0].getAttribute("value") + except IndexError: + TripPntPres = "0" + MolWt = comp.getElementsByTagName("MolecularWeight")[0].getAttribute("value") + try: + LiqVolAtBoilPnt = comp.getElementsByTagName("LiquidVolumeAtNormalBoilingPoint")[0].getAttribute("value") + except IndexError: + LiqVolAtBoilPnt = "0" + try: + AcenFactor = comp.getElementsByTagName("AcentricityFactor")[0].getAttribute("value") + except IndexError: + AcenFactor = "0" + try: + SolParam = comp.getElementsByTagName("SolubilityParameter")[0].getAttribute("value") + except IndexError: + SolParam = "0" + try: + DipoleMoment = comp.getElementsByTagName("DipoleMoment")[0].getAttribute("value") + except IndexError: + DipoleMoment = "0" + try: + IGHF = comp.getElementsByTagName("HeatOfFormation")[0].getAttribute("value") + except IndexError: + IGHF = "0" + try: + GEF = comp.getElementsByTagName("GibbsEnergyOfFormation")[0].getAttribute("value") + except IndexError: + GEF = "0" + try: + AbsEntropy = comp.getElementsByTagName("AbsEntropy")[0].getAttribute("value") + except IndexError: + AbsEntropy = "0" + try: + HeatFusionMeltPnt = comp.getElementsByTagName("HeatOfFusionAtMeltingPoint")[0].getAttribute("value") + except IndexError: + HeatFusionMeltPnt = "0" + try: + HOC = comp.getElementsByTagName("HeatOfCombustion")[0].getAttribute("value") + except IndexError: + HOC = "0" + try: + UniquacR = comp.getElementsByTagName("UniquacR")[0].getAttribute("value") + except IndexError: + UniquacR = "0" + try: + UniquacQ = comp.getElementsByTagName("UniquacQ")[0].getAttribute("value") + except IndexError: + UniquacQ = "0" + try: + RacketParam = comp.getElementsByTagName("RacketParameter")[0].getAttribute("value") + except IndexError: + RacketParam = "0" + + try: + LiqDen = comp.getElementsByTagName("LiquidDensity")[0] + LiqDenEqn = LiqDen.getElementsByTagName("eqno")[0].getAttribute("value") + A=LiqDen.getElementsByTagName("A")[0].getAttribute("value") + B=LiqDen.getElementsByTagName("B")[0].getAttribute("value") + C=LiqDen.getElementsByTagName("C")[0].getAttribute("value") + D=LiqDen.getElementsByTagName("D")[0].getAttribute("value") + try: + E=LiqDen.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + E = "0" + except IndexError: + LiqDenEqn = "0" + A = "0" + B = "0" + C = "0" + D = "0" + E = "0" + try: + VapPres = comp.getElementsByTagName("VaporPressure")[0] + VapPresEqn = VapPres.getElementsByTagName("eqno")[0].getAttribute("value") + VA=VapPres.getElementsByTagName("A")[0].getAttribute("value") + VB=VapPres.getElementsByTagName("B")[0].getAttribute("value") + VC=VapPres.getElementsByTagName("C")[0].getAttribute("value") + try: + VD=VapPres.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VD = "0" + try: + VE=VapPres.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VE = "0" + except IndexError: + VapPresEqn = "0" + VA = "0" + VB = "0" + VC = "0" + VD = "0" + VE = "0" + try: + LiqCp = comp.getElementsByTagName("LiquidHeatCapacityCp")[0] + LiqCpEqn = LiqCp.getElementsByTagName("eqno")[0].getAttribute("value") + LCpA=LiqCp.getElementsByTagName("A")[0].getAttribute("value") + LCpB=LiqCp.getElementsByTagName("B")[0].getAttribute("value") + LCpC=LiqCp.getElementsByTagName("C")[0].getAttribute("value") + try: + LCpD=LiqCp.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + LCpD = "0" + try: + LCpE=LiqCp.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + LCpE = "0" + except IndexError: + LiqCpEqn = "0" + LCpA = "0" + LCpB = "0" + LCpC = "0" + LCpD = "0" + LCpE = "0" + try: + HOV = comp.getElementsByTagName("HeatOfVaporization")[0] + HOVEqn = HOV.getElementsByTagName("eqno")[0].getAttribute("value") + HOVA=HOV.getElementsByTagName("A")[0].getAttribute("value") + HOVB=HOV.getElementsByTagName("B")[0].getAttribute("value") + HOVC=HOV.getElementsByTagName("C")[0].getAttribute("value") + try: + HOVD=HOV.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + HOVD = "0" + try: + HOVE=HOV.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + HOVE = "0" + except IndexError: + HOVEqn = "0" + HOVA = "0" + HOVB = "0" + HOVC = "0" + HOVD = "0" + HOVE = "0" + if (float(NormalBoilPoint) > 298.15 ): + HA = float(HOVA) + HB = float(HOVB) + HC = float(HOVC) + HD = float(HOVD) + HE = float(HOVE) + Tr = 298.15/float(CriticalTemp) + SHOV = HA*(pow((1-Tr),(HB + HC*Tr + HD*pow(Tr,2) + HE*pow(Tr,3)))) + AbsEnthalpy = float(IGHF) - SHOV + else: + AbsEnthalpy = float(IGHF) + SH = str(AbsEnthalpy) + try: + VapCp = comp.getElementsByTagName("IdealGasHeatCapacityCp")[0] + VapCpEqn = VapCp.getElementsByTagName("eqno")[0].getAttribute("value") + VCpA=VapCp.getElementsByTagName("A")[0].getAttribute("value") + VCpB=VapCp.getElementsByTagName("B")[0].getAttribute("value") + VCpC=VapCp.getElementsByTagName("C")[0].getAttribute("value") + try: + VCpD=VapCp.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VCpD = "0" + try: + VCpE=VapCp.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VCpE = "0" + except IndexError: + VapCpEqn = "0" + VCpA = "0" + VCpB = "0" + VCpC = "0" + VCpD = "0" + VCpE = "0" + + try: + LiqVis = comp.getElementsByTagName("LiquidViscosity")[0] + LiqVisEqn = LiqVis.getElementsByTagName("eqno")[0].getAttribute("value") + LiqVisA=LiqVis.getElementsByTagName("A")[0].getAttribute("value") + LiqVisB=LiqVis.getElementsByTagName("B")[0].getAttribute("value") + LiqVisC=LiqVis.getElementsByTagName("C")[0].getAttribute("value") + try: + LiqVisD=LiqVis.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + LiqVisD = "0" + try: + LiqVisE=LiqVis.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + LiqVisE = "0" + except IndexError: + LiqVisEqn = "0" + LiqVisA = "0" + LiqVisB = "0" + LiqVisC = "0" + LiqVisD = "0" + LiqVisE = "0" + + try: + VapVis = comp.getElementsByTagName("VaporViscosity")[0] + VapVisEqn = VapVis.getElementsByTagName("eqno")[0].getAttribute("value") + VapVisA = VapVis.getElementsByTagName("A")[0].getAttribute("value") + VapVisB = VapVis.getElementsByTagName("B")[0].getAttribute("value") + VapVisC = VapVis.getElementsByTagName("C")[0].getAttribute("value") + try: + VapVisD = VapVis.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VapVisD = "0" + try: + VapVisE = VapVis.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VapVisE = "0" + except IndexError: + VapVisEqn = "0" + VapVisA = "0" + VapVisB = "0" + VapVisC = "0" + VapVisD = "0" + VapVisE = "0" + + try: + LiqK = comp.getElementsByTagName("LiquidThermalConductivity")[0] + LiqKEqn = LiqK.getElementsByTagName("eqno")[0].getAttribute("value") + LiqKA = LiqK.getElementsByTagName("A")[0].getAttribute("value") + LiqKB = LiqK.getElementsByTagName("B")[0].getAttribute("value") + LiqKC = LiqK.getElementsByTagName("C")[0].getAttribute("value") + try: + LiqKD = LiqK.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + LiqKD = "0" + try: + LiqKE=LiqK.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + LiqKE = "0" + except IndexError: + iqKEqn = "0" + LiqKA = "0" + LiqKB = "0" + LiqKC = "0" + LiqKD = "0" + LiqKE = "0" + + try: + VapK = comp.getElementsByTagName("VaporThermalConductivity")[0] + VapKEqn = VapK.getElementsByTagName("eqno")[0].getAttribute("value") + VapKA=VapK.getElementsByTagName("A")[0].getAttribute("value") + VapKB=VapK.getElementsByTagName("B")[0].getAttribute("value") + VapKC=VapK.getElementsByTagName("C")[0].getAttribute("value") + try: + VapKD=VapK.getElementsByTagName("D")[0].getAttribute("value") + except IndexError: + VapKD = "0" + try: + VapKE=VapK.getElementsByTagName("E")[0].getAttribute("value") + except IndexError: + VapKE = "0" + except IndexError: + VapKEqn = "0" + VapKA = "0" + VapKB = "0" + VapKC = "0" + VapKD = "0" + VapKE = "0" + + try: + ChaoSeadAF = comp.getElementsByTagName("ChaoSeaderAcentricFactor")[0].getAttribute("value") + except IndexError: + ChaoSeadAF = 0 + try: + ChaoSeadSP = comp.getElementsByTagName("ChaoSeaderSolubilityParameter")[0].getAttribute("value") + except IndexError: + ChaoSeadSP = 0 + try: + ChaoSeadLV = comp.getElementsByTagName("ChaoSeaderLiquidVolume")[0].getAttribute("value") + except IndexError: + ChaoSeadLV = 0 + + #f.write('Package database') + self.comp_prop_list.append('model '+CompName) + #f.write('\n') + self.comp_prop_list.append(' extends Simulator.Files.ChemsepDatabase.GeneralProperties(') + #f.write('\n') + #self.comp_prop_list.append(' SN ' + '= ' + str(i) +', ') + # f.write('\n') + self.comp_prop_list.append('name ' + '= ' + '"'+ CompName + '", ') + # f.write('\n') + self.comp_prop_list.append('CAS = "' + str(CAS) + '", ') + # f.write(format(' CAS = "{CAS}"')) + self.comp_prop_list.append('Tc ' + '= ' + CriticalTemp + ', ') + # f.write('\n') + self.comp_prop_list.append('Pc ' + '= ' + CriticalPres + ', ') + # f.write('\n') + self.comp_prop_list.append('Vc ' + '= ' + CriticalVol + ', ') + # f.write('\n') + self.comp_prop_list.append('Cc ' + '= ' + CriticalComp + ', ') + # f.write('\n') + self.comp_prop_list.append('Tb ' + '= ' + NormalBoilPoint + ', ') + # f.write('\n') + self.comp_prop_list.append('Tm ' + '= ' + NormalMeltingPoint + ', ') + # f.write('\n') + self.comp_prop_list.append('TT ' + '= ' + TripPntTemp + ', ') + # f.write('\n') + self.comp_prop_list.append('TP ' + '= ' + TripPntPres + ', ') + # f.write('\n') + self.comp_prop_list.append('MW ' + '= ' + MolWt + ', ') + # f.write('\n') + self.comp_prop_list.append('LVB ' + '= ' + LiqVolAtBoilPnt + ', ') + # f.write('\n') + self.comp_prop_list.append('AF ' + '= ' + AcenFactor + ', ') + # f.write('\n') + self.comp_prop_list.append('SP ' + '= ' + SolParam + ', ') + # f.write('\n') + self.comp_prop_list.append('DM ' + '= ' + DipoleMoment + ', ') + # f.write('\n') + # f.write('SH ' + '= ' + SH + ', ') + # f.write('\n') + self.comp_prop_list.append('IGHF ' + '= ' + IGHF + ', ') + # f.write('\n') + self.comp_prop_list.append('GEF ' + '= ' + GEF + ', ') + # f.write('\n') + self.comp_prop_list.append('AS ' + '= ' + AbsEntropy + ', ') + # f.write('\n') + self.comp_prop_list.append('HFMP ' + '= ' + HeatFusionMeltPnt + ', ') + # f.write('\n') + self.comp_prop_list.append('HOC ' + '= ' + HOC + ', ') + # f.write('\n') + self.comp_prop_list.append('LiqDen = {'+LiqDenEqn+","+A+","+B+","+C+","+D+","+E+'}, ') + # f.write('\n') + self.comp_prop_list.append('VP = {'+VapPresEqn+","+VA+","+VB+","+VC+","+VD+","+VE+'}, ') + # f.write('\n') + self.comp_prop_list.append('LiqCp = {'+LiqCpEqn+","+LCpA+","+LCpB+","+LCpC+","+LCpD+","+LCpE+'}, ') + # f.write('\n') + self.comp_prop_list.append('HOV = {'+HOVEqn+","+HOVA+","+HOVB+","+HOVC+","+HOVD+","+HOVE+'}, ') + # f.write('\n') + self.comp_prop_list.append('VapCp = {'+VapCpEqn+","+VCpA+","+VCpB+","+VCpC+","+VCpD+","+VCpE+'}, ') + # f.write('\n') + self.comp_prop_list.append('LiqVis = {'+LiqVisEqn+","+LiqVisA+","+LiqVisB+","+LiqVisC+","+LiqVisD+","+LiqVisE+'}, ') + # f.write('\n') + self.comp_prop_list.append('VapVis = {'+VapVisEqn+","+VapVisA+","+VapVisB+","+VapVisC+","+VapVisD+","+VapVisE+'}, ') + # f.write('\n') + self.comp_prop_list.append('LiqK = {'+LiqKEqn+","+LiqKA+","+LiqKB+","+LiqKC+","+LiqKD+","+LiqKE+'}, ') + # f.write('\n') + self.comp_prop_list.append('VapK = {'+VapKEqn+","+VapKA+","+VapKB+","+VapKC+","+VapKD+","+VapKE+'}, ') + # f.write('\n') + self.comp_prop_list.append('Racketparam = '+RacketParam +', ') + # f.write('\n') + self.comp_prop_list.append('UniquacR = '+ UniquacR + ', ') + # f.write('\n') + self.comp_prop_list.append('UniquacQ = '+ UniquacQ + ', ') + # f.write('\n') + self.comp_prop_list.append('ChaoSeadAF = ' + str(ChaoSeadAF) + ', ') + self.comp_prop_list.append('ChaoSeadSP = ' + str(ChaoSeadSP) + ', ') + self.comp_prop_list.append('ChaoSeadLV = ' + str(ChaoSeadLV) + ');\n') + self.comp_prop_list.append('end '+CompName+';') + + #return self.comp_prop_list + return self.comp_prop_list +
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