Merge pull request #63 from brenda-br/Fix-35HEADmaster

Restructure Project and Deployment

1 files changed, 434 insertions, 0 deletions

diff --git a/src/main/Simulator/Databases/Databases.py b/src/main/Simulator/Databases/Databases.py
new file mode 100644
index 0000000..f6e6584
--- /dev/null
+++ b/src/main/Simulator/Databases/Databases.py
@@ -0,0 +1,434 @@
+# -*- coding: utf-8 -*-
+"""
+Created on Wed Dec 25 17:41:56 2019
+
+@author: Eshika Mahajan
+"""
+
+import xml.dom.minidom
+import os
+current = os.path.dirname(os.path.realpath(__file__))
+DOMTree = xml.dom.minidom.parse(current+"/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
+                
\ No newline at end of file