def calculateEquilibria(self, gmStat, setverb, T, P, x0):
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(setverb)
# set pressure
oc.setPressure(P)
# set temperature
oc.setTemperature(T)
# set initial molar amounts
oc.setElementMolarAmounts(x0)
#Equilibrium
if gmStat == 'Off':
oc.calculateEquilibrium(gmstat.Off)
elif gmStat == 'On':
oc.calculateEquilibrium(gmstat.On)
else:
raise ValueError(
'No suitable parameter for gmstat found: Choose from On/Off')
self.gibbs = oc.getGibbsEnergy()
self.mu = oc.getChemicalPotentials()
self.cd = oc.getConstituentsDescription()
self.mass = oc.getScalarResult('B')
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
self.pec = phasesAtEquilibrium.getPhaseElementComposition()
self.pcc = phasesAtEquilibrium.getPhaseConstituentComposition()
self.ps = phasesAtEquilibrium.getPhaseSites()
self.ma = phasesAtEquilibrium.getPhaseMolarAmounts()
def Gm_bulkphase(temperature, elementMolarAmounts):
# set temperature
oc.setTemperature(temperature)
oc.setElementMolarAmounts(elementMolarAmounts)
Gm_bulkphase = {}
Gm_bulkphase = oc.calculateEquilibrium(gmStat.On)
G = oc.getScalarResult('G')
phase_description = oc.getPhasesAtEquilibrium(
).getPhaseConstituentComposition()
chemicalpotential = oc.getComponentAssociatedResult('MU')
def __eqfunc(self, x, phasesSuspended=True):
if (phasesSuspended):
# suspend all other phases
oc.setPhasesStatus(('* ',), phStat.Suspended)
oc.setPhasesStatus(tuple(self.__phasenames), phStat.Entered, 1.0)
else:
oc.setPhasesStatus(('* ',), phStat.Entered, 1.0)
# set temperature and pressure
oc.setTemperature(self.__T)
oc.setPressure(self.__P)
# set initial molar amounts
oc.setElementMolarAmounts(self.__calculateMolarAmounts(x))
# calculate equilibrium
oc.calculateEquilibrium(self.__gridMinimizerStatus)
def eqfunc(self, x, calc_value):
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(self.setverb)
# set pressure
oc.setPressure(self.P)
# set temperature
oc.setTemperature(self.T)
# set initial molar amounts
oc.setElementMolarAmounts(x)
#Equilibrium
oc.calculateEquilibrium(gmstat.Off)
if calc_value == 'gibbs':
self.eq_val = oc.getGibbsEnergy()
elif calc_value == 'mu':
self.eq_val = oc.getChemicalPotentials()
elif calc_value == 'cd':
self.eq_val = oc.getConstituentsDescription()
elif calc_value == 'mass':
self.eq_val = oc.getScalarResult('B')
elif calc_value == 'pec':
self.eq_val = oc.getPhasesAtEquilibrium(
).getPhaseElementComposition()
elif calc_value == 'pcc':
self.eq_val = oc.getPhasesAtEquilibrium(
).getPhaseConstituentComposition()
elif calc_value == 'ps':
self.eq_val = oc.getPhasesAtEquilibrium().getPhaseSites()
elif calc_value == 'ma':
self.eq_val = oc.getPhasesAtEquilibrium().getPhaseMolarAmounts()
return self.eq_val
def calculatePartialMolarVolume(self,elementMolarAmounts,endmemberMassDensityLaws, epsilon, constituentToEndmembersConverter=None):
#print(elementMolarAmounts, epsilon)
# suspend all other phases
oc.setPhasesStatus(('* ',), phStat.Suspended)
oc.setPhasesStatus(tuple(self.__phasenames), phStat.Entered, 1.0)
# set pressure
oc.setPressure(self.__P)
# set temperature
oc.setTemperature(self.__T)
# evaluate volume
oc.setElementMolarAmounts(elementMolarAmounts)
oc.calculateEquilibrium(gmStat.Off)
exactVolume = self.__calculateVolume(oc.getPhasesAtEquilibrium().getPhaseConstituentComposition(),oc.getConstituentsDescription(),endmemberMassDensityLaws, constituentToEndmembersConverter)
# evaluate (elementwise) partial molar volume (approximation of first order volume derivative by a second-order finite difference formula)
partialMolarVolumes={}
for element in elementMolarAmounts:
# evaluate volume for n[element]+epsilone
modifiedElementMolarAmounts=elementMolarAmounts.copy()
modifiedElementMolarAmounts[element] += epsilon
#print(element, modifiedElementMolarAmounts)
oc.setElementMolarAmounts(modifiedElementMolarAmounts)
oc.calculateEquilibrium(gmStat.Off)
volumePlus = self.__calculateVolume(oc.getPhasesAtEquilibrium().getPhaseConstituentComposition(),oc.getConstituentsDescription(),endmemberMassDensityLaws, constituentToEndmembersConverter)
# evaluate volume for n[element]-epsilone
modifiedElementMolarAmounts[element] -= 2.0*epsilon
#print(element, modifiedElementMolarAmounts)
oc.setElementMolarAmounts(modifiedElementMolarAmounts)
oc.calculateEquilibrium(gmStat.Off)
volumeMinus = self.__calculateVolume(oc.getPhasesAtEquilibrium().getPhaseConstituentComposition(),oc.getConstituentsDescription(),endmemberMassDensityLaws, constituentToEndmembersConverter)
partialMolarVolumes[element]=(volumePlus-volumeMinus)/(2.0*epsilon)
# calculate approximate volume from partial volumes
approxVolume = 0.0
for element, molarAmount in oc.getPhasesAtEquilibrium().getPhaseElementComposition()[list(oc.getPhasesAtEquilibrium().getPhaseElementComposition())[0]].items():
approxVolume+=molarAmount*partialMolarVolumes[element]
return partialMolarVolumes,exactVolume,approxVolume
def eqfunc(self, x):
"""Calculate Phase Equilibrium"""
# setting verbosity (True or False - default), if set to yes, in particular, when getters are called the returned values are displayed in a comprehensive way
oc.setVerbosity(self.setverb)
# tdb filepath
tdbFile=self.pathname+self.db
#print(tdbFile)
# reading tdb
oc.readtdb(tdbFile,self.comps)
oc.setPhasesStatus((self.phasename[0],self.phasename[1]),phStat.Entered)
#Equilibrium
variable = oc.setElementMolarAmounts(self.x)+ [oc.setTemperature(self.T), oc.setPressure(self.P)]
xs = [v.X(each) for each in self.comps if each != "VA"]
xxs = [xs[i] for i in range(1, len(xs))]
xxxs = xxs + [v.T, v.P]
var = {xxxs[i]: variable[i] for i in range(len(variable))}
eq_result = oc.calculateEquilibrium(self.db, self.comps, self.phasename, var)
return eq_result
## tdb filepath
tdbFile = os.environ.get('OCDATA') + '/feouzr.tdb'
## reading tdb
elems = ('O', 'U', 'ZR')
oc.readtdb(tdbFile, elems)
# set pressure
oc.setPressure(1E5)
# set temperature
oc.setTemperature(2800)
## suspend all phases except the liquid one
oc.setPhasesStatus(('* ', ), phStat.Suspended)
oc.setPhasesStatus(('LIQUID', ), phStat.Entered)
oc.setElementMolarAmounts(x0)
# calculate equilibrium
oc.changeEquilibriumRecord('eq2')
oc.calculateEquilibrium(gmStat.Off)
# retrieving mu data
phasesAtEquilibrium = oc.getPhasesAtEquilibrium()
phaseConstituentComposition = phasesAtEquilibrium.getPhaseConstituentComposition(
)
mueq_inf = oc.getChemicalPotentials()
# calculate equilibrium with the grid-minimizer (equilibrium record = default equilibrium)
oc.changeEquilibriumRecord()
oc.calculateEquilibrium()