constants = util.Constants() nMax = 10 O = species.Species('O') #He = species.Species('He') use = O NIST = spectra.readNISTSpectra(use) theory = spectra.calculateExpectedStates(use, nMax) completeLevels = spectra.calculateEnergies(nMax, use, NIST, theory) tempRange = range(300, 50000, 50) asdf = thermo.Thermo(O, NIST, tempRange, 250) CpRange = asdf.getCpRange() #print(CpRange) #print(len(CpRange), len(tempRange)) Capitelli2005oi = [[ 100, 200, 500, 700, 1000, 2000, 3000, 5000, 10000, 12000, 13000, 14000, 15000, 16000, 17000, 18000, 19000, 20000, 22000, 23000, 24000, 25000, 26000, 27000, 28000, 30000, 34000, 40000, 44000, 50000 ], [ 23.70, 22.74, 21.26, 21.04, 20.91, 20.83, 20.94, 21.80, 23.29, 24.35, 25.74, 28.15, 31.89, 37.19, 44.04, 52.19, 61.11, 70.00, 84.37, 88.54, 90.36, 89.94, 87.66, 84.00, 79.46, 69.37, 51.52, 35.92, 30.6, 26.30
NIST = spectra.readNISTSpectra(use) theory = spectra.calculateExpectedStates(use, nMax) calcEnergy = spectra.CalcEnergy(nMax, use, NIST, theory, allSpecies) completeLevels, calculatedLevels = calcEnergy.populateTheory() calculatedLevels = spectra.sortSpectra(calculatedLevels, 'calculated') completeLevels = spectra.sortSpectra(completeLevels, 'complete') NISTSorted = spectra.sortSpectra(NIST, 'NIST') if 1: tempRange = range(300, 50000, 50) asdf = thermo.Thermo(use, completeLevels, tempRange, 1000) CpRange = asdf.getCpRange() Capitelli2005oi = [[ 100, 200, 500, 700, 1000, 2000, 3000, 5000, 10000, 12000, 13000, 14000, 15000, 16000, 17000, 18000, 19000, 20000, 22000, 23000, 24000, 25000, 26000, 27000, 28000, 30000, 34000, 40000, 44000, 50000 ], [ 23.70, 22.74, 21.26, 21.04, 20.91, 20.83, 20.94, 21.80, 23.29, 24.35, 25.74, 28.15, 31.89, 37.19, 44.04, 52.19, 61.11, 70.00, 84.37, 88.54, 90.36, 89.94, 87.66, 84.00, 79.46, 69.37, 51.52, 35.92, 30.6, 26.30 ]]
allSpecies = [] for speciesStr in speciesList: speciesObj = species.Species(speciesStr) allSpecies.append([speciesObj, spectra.readNISTSpectra(speciesObj)]) O = species.Species('O') N = species.Species('N') OI = species.Species('O+') NI = species.Species('N+') use = NI NIST = spectra.readNISTSpectra(use) theory = spectra.calculateExpectedStates(use, nMax) calcEnergy = spectra.CalcEnergy(nMax, use, NIST, theory, allSpecies) completeLevels, calculatedLevels = calcEnergy.populateTheory() calculatedLevels = spectra.sortSpectra(calculatedLevels, None) completeLevels = spectra.sortSpectra(completeLevels, None) NISTSorted = spectra.sortSpectra(NIST, None) tempRange = range(300, 50000, 50) ionizationLowering = 500 #ionizationLowering = 'DebyeHuckel' numberDensity = 3E23 asdf = thermo.Thermo(use, completeLevels, tempRange, ionizationLowering, numberDensity) plotter.plotCp(use, tempRange, asdf, ionizationLowering, True, False)