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# -*- 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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