diff options
Diffstat (limited to 'Simulator/Databases/Databases.py')
| -rw-r--r-- | Simulator/Databases/Databases.py | 432 |
1 files changed, 0 insertions, 432 deletions
diff --git a/Simulator/Databases/Databases.py b/Simulator/Databases/Databases.py deleted file mode 100644 index d6e0b46..0000000 --- a/Simulator/Databases/Databases.py +++ /dev/null @@ -1,432 +0,0 @@ -# -*- coding: utf-8 -*- -""" -Created on Wed Dec 25 17:41:56 2019 - -@author: Eshika Mahajan -""" - -import xml.dom.minidom -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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