def DAA03(massAcid, emf, tempK, massSample, concAcid, concTotals, eqConstants):
"""Solve for alkalinity and f using the Dickson CRM method [DAA03]."""
alkGuess, emf0Guess, hGuess, pHGuess = guessGran(massAcid, emf, tempK,
massSample, concAcid)
L = logical_and(pHGuess > 3, pHGuess < 3.5)
concTotalsL, eqConstantsL = _eqConcL(concTotals, eqConstants, L)
optResult = olsq(lambda alk_f:
_lsqfun_DAA03(massAcid[L], hGuess[L], massSample, concAcid, alk_f[1],
alk_f[0], concTotalsL, eqConstantsL),
[alkGuess, 1], x_scale=[1e-3, 1], method='lm')
optResult['L'] = L
return optResult
def pH(massAcid, massSample, concAcid, alk0, concTotals, eqConstants):
"""Simulate pH from known total alkalinity and total concentrations."""
pH = full_like(massAcid, nan)
mu = solve.mu(massAcid, massSample)
for i, massAcid_i in enumerate(massAcid):
iConcTotals = {k: v if size(v)==1 else v[i]
for k, v in concTotals.items()}
pH[i] = olsq(lambda pH: alk(10.0**-pH, mu[i], iConcTotals,
eqConstants)[0] - mu[i]*alk0 + massAcid_i*concAcid/
(massAcid_i + massSample),
8.0, method='lm')['x'][0]
return pH
def complete(massAcid, emf, tempK, massSample, concAcid, concTotals,
eqConstants):
"""Solve for alkalinity and EMF0 using the complete calculation method."""
alkGuess, emf0Guess, _, pHGuess = guessGran(massAcid, emf, tempK,
massSample, concAcid)
L = logical_and(pHGuess > 3, pHGuess < 4)
concTotalsL, eqConstantsL = _eqConcL(concTotals, eqConstants, L)
optResult = olsq(lambda alk_emf0: _lsqfunComplete(massAcid[L], emf[L],
tempK[L], massSample, concAcid, alk_emf0[1], alk_emf0[0],
concTotalsL, eqConstantsL),
[alkGuess, emf0Guess], x_scale=[1e-6, 1], method='lm')
optResult['L'] = L
return optResult
def Dickson1981(massAcid, emf, tempK, massSample, concAcid, concTotals,
eqConstants):
"""Solve for alkalinity, DIC and f using the closed-cell method [D81]."""
alkGuess, EMF0g, hGuess, pHGuess = guessGran(massAcid, emf, tempK,
massSample, concAcid)
L = pHGuess > 5
concTotalsL, eqConstantsL = _eqConcL(concTotals, eqConstants, L)
optResult = olsq(lambda alk_totalCarbonate_f:
_lsqfun_Dickson1981(massAcid[L], hGuess[L], massSample, concAcid,
alk_totalCarbonate_f[2], alk_totalCarbonate_f[0],
alk_totalCarbonate_f[1], concTotalsL, eqConstantsL),
[alkGuess, alkGuess*0.95, 1], x_scale=[1e-3, 1e-3, 1], method='lm')
optResult['L'] = L
return optResult
def concAcid(massAcid, emf, tempK, massSample, alkCert, concTotals,
eqConstants, solver='complete', **kwargs):
"""Calibrate the acid concentration using known sample alkalinity."""
if solver.lower() in solve.allSolvers.keys():
solveFunc = solve.allSolvers[solver.lower()]
concAcidOptResult = olsq(lambda concAcid: solveFunc(massAcid, emf,
tempK, massSample, concAcid, concTotals, eqConstants,
**kwargs)['x'][0] - alkCert, 0.1, method='lm')
else:
print('calkulate.calibrate.concAcid: solver not recognised.')
print('Options (case-insensitive):' +
(len(solve.allSolvers.keys())*' \'{}\'').format(
*solve.allSolvers.keys()))
concAcidOptResult = {'x': [None,]}
return concAcidOptResult
def dotest():
return olsq(lambda x: x - 5.,0)['x']