def getExcitedStateOscillationConstants():
# plot spectrum
data = I2Data.fromPath('../data/04_I2_ngg10_10ms.txt')
progression = dict()
for i in range(1, 3 + 1):
progression[i] = I2Data.fromPath('../data/prog%d.txt' % i)
c = TCanvas('c', '', 1280, 720)
g = data.makeGraph('spectrum', 'wavelength #lambda / nm', 'intensity / a.u.')
g.SetMarkerStyle(1)
g.GetXaxis().SetRangeUser(505, 620)
g.SetMinimum(18000)
g.SetMaximum(49000)
myY = TGaxis()
myY.ImportAxisAttributes(g.GetYaxis())
myY.SetMaxDigits(3)
g.Draw('AL')
pg1 = progression[1].makeGraph('prog1')
pg1.SetMarkerColor(2)
pg1.Draw('P')
pg2 = progression[2].makeGraph('prog2')
pg2.SetMarkerColor(3)
pg2.Draw('P')
pg3 = progression[3].makeGraph('prog3')
pg3.SetMarkerColor(4)
pg3.Draw('P')
l = TLegend(0.6, 0.15, 0.85, 0.4)
l.AddEntry('spectrum', 'measurement', 'l')
l.AddEntry('prog1', 'first progression (#nu\'\' = 1)', 'p')
l.AddEntry('prog2', 'second progression (#nu\'\' = 2)', 'p')
l.AddEntry('prog3', 'third progression (#nu\'\' = 3)', 'p')
l.Draw()
c.Update()
c.Print('../img/I2_absorption.pdf', 'pdf')
# calculations
start = [18, 7, 9]
prog1ord = {'a': [], 'ae': [], 'b': [], 'be': []}
for i, prog in progression.iteritems():
# Calculate vacuum wavelength and create Birge-Sponer plot
prog.correctValues()
c = TCanvas('c%d' % i, '', 1280, 720)
g = makeBirgeSponer(prog, start[i - 1]).makeGraph('prog%d_bs' % i, '#nu\' + 1/2', '#Delta G (#nu\' + 1/2) / (cm^{-1})')
g.Draw('AP')
# fit 2nd-order
fit2ord = Fitter('prog%d_2ord' % i, '[0]-[1]*(2*x+2)+[2]*(3*x^2+6*x+13/4)')
fit2ord.setParam(0, 'a', 120)
fit2ord.setParam(1, 'b', 1)
fit2ord.setParam(2, 'c', 0)
fit2ord.fit(g, 4, 50)
fit2ord.saveData('../calc/prog%d_fit2ord.txt' % i, 'w')
l2 = TLegend(0.6, 0.7, 0.95, 0.95)
l2.AddEntry(0, 'Fit 2nd. order', '')
l2.AddEntry(fit2ord.function, 'y = a - b*(2*x+2) + c*(3*x^2+6*x+13/4)', 'l')
fit2ord.addParamsToLegend(l2)
l2.SetTextSize(0.03)
l2.Draw()
# fit 1st-order
fit1ord = Fitter('prog%d_1ord' % i, '[0]-[1]*(2*x+2)')
fit1ord.setParam(0, 'a', 120)
fit1ord.setParam(1, 'b', 1)
fit1ord.fit(g, 4, 50, '+')
g.GetFunction('prog%d_1ord' % i).SetLineColor(4)
fit1ord.saveData('../calc/prog%d_fit1ord.txt' % i, 'w')
prog1ord['a'].append(fit1ord.params[0]['value'])
prog1ord['ae'].append(fit1ord.params[0]['error'])
prog1ord['b'].append(fit1ord.params[1]['value'])
prog1ord['be'].append(fit1ord.params[1]['error'])
l1 = TLegend(0.125, 0.15, 0.5, 0.4)
l1.AddEntry(0, 'Fit 1st. order', '')
l1.AddEntry(g.GetFunction('prog%d_1ord' % i), 'y = a - b*(2*x+2)', 'l')
fit1ord.addParamsToLegend(l1)
l1.SetTextSize(0.03)
l1.Draw()
c.Update()
c.Print('../img/prog%d_birgesponer.pdf' % i, 'pdf')
# save vibrational constants to latex file
nus = [0, 1, 2]
f = TxtFile('../src/ExcitedStateOscillationConstants.tex', 'w')
f.write2DArrayToLatexTable(zip(nus, prog1ord['a'], prog1ord['ae'], prog1ord['b'], prog1ord['be']),
['$\\nu\'\'$', '$\omega_e\' / \\text{cm}^{-1}$', '$s_{\omega_e\'} / \\text{cm}^{-1}$',
'$\omega_e\' x_e\' / \\text{cm}^{-1}$', '$s_{\omega_e\' x_e\'} / \\text{cm}^{-1}$'],
['%0.f', '%3.1f', '%.1f', '%.3f', '%.3f'],
'Oscillation constants for first order fit of Birge-Sponer plots', 'tab:prog1ord')
f.close()
# calculate weighted average for fit 1st- order
with TxtFile.fromRelPath('../calc/ExcitedStateOscillationConstants.txt', 'w') as f:
f.writeline('\t', *map(lambda x: str(x), avgerrors(prog1ord['a'], prog1ord['ae'])))
f.writeline('\t', *map(lambda x: str(x), avgerrors(prog1ord['b'], prog1ord['be'])))
