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Updated iterative_fitter.py

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pull/1/head
titusquah 5 years ago
parent 10da06937e
commit fabec1e7ed
4 changed files with 82 additions and 68 deletions
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30
.idea/workspace.xml
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@ -1,12 +1,9 @@
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@ -356,7 +353,21 @@
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@ -391,7 +402,8 @@
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58
data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
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@ -33,7 +33,7 @@
<thermo>
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-1376877.1544988335</h0>
<h0 units="J/mol" updated="Updated at 22:31 7-15-2020">-1376877.765519179</h0>
<s0 units="J/mol/K"> 558.9824 </s0>
<cp0 units="J/mol/K"> 0.0</cp0>
</const_cp>
@ -50,7 +50,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4926549.797810851</h0>
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@ -67,7 +67,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
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@ -85,7 +85,7 @@
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<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4928317.781440989</h0>
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@ -103,7 +103,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4927428.65973482</h0>
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@ -120,7 +120,7 @@
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@ -157,7 +157,7 @@
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@ -245,10 +245,10 @@
</binarySaltParameters>
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<Alpha1> 2 </Alpha1>
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@ -261,10 +261,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Nd+++">
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@ -277,10 +277,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="La+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5929999713109059, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
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@ -293,10 +293,10 @@
</binarySaltParameters>
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@ -309,10 +309,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Ce+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.6005000182766684, 0.0, 0.0, 0.0, 0.0 </beta0>
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@ -325,10 +325,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Y+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
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<beta1 updated="Updated at 22:31 7-15-2020"> 8.514189357968196, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
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<Alpha1> 2 </Alpha1>
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@ -341,10 +341,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Sm+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:29 7-15-2020"> 0.5977991609880217, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:29 7-15-2020"> 5.278978873123928, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
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4
docs/Examples/iterative_fitter.py
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@ -173,7 +173,7 @@ while rel_diff > 1e-4:
}
lin_guess_dict = {'species': [],
'slope': [],
'intercept:': []}
'intercept': []}
for species in species_list:
pitzer_guess_dict['species'].append(species)
lin_guess_dict['species'].append(species)
@ -205,10 +205,12 @@ while rel_diff > 1e-4:
lin_guess_df = pd.DataFrame(lin_guess_dict)
output_dict['best_obj'].append(best_obj)
output_dict['rel_diff'].append(100)
output_df = pd.DataFrame(output_dict)
old_row = output_df.iloc[-2, :].values[3:]
new_row = output_df.iloc[-1, :].values[3:]
rel_diff = np.sum(np.abs(new_row - old_row) / np.abs(old_row))
del(output_dict['rel_diff'][-1])
output_dict['rel_diff'].append(rel_diff)
output_df = pd.DataFrame(output_dict)
output_df.to_csv('outputs/iterative_fitter_output.csv')

58
docs/Examples/outputs/temp.xml
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@ -33,7 +33,7 @@
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@ -50,7 +50,7 @@
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<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4926549.797810851</h0>
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@ -67,7 +67,7 @@
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@ -85,7 +85,7 @@
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@ -103,7 +103,7 @@
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<s0 units="J/mol/K"> 1117.965 </s0>
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@ -120,7 +120,7 @@
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<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@ -138,7 +138,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4944228.17930387</h0>
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4944228.17930387</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@ -157,7 +157,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4925606.187988869</h0>
<h0 units="J/mol" updated="Updated at 22:11 7-15-2020">-4925606.187988869</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@ -245,10 +245,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Pr+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5879108393945309, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 5.4483234694357385, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:21 7-15-2020"> 0.58791088654164, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:21 7-15-2020"> 5.4483244544866825, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.02066999867229882, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>
@ -261,10 +261,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Nd+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.7459775851223264, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 7.68392131299453, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:19 7-15-2020"> 0.8967941630491562, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:19 7-15-2020"> 9.427003409136933, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.01963615126026457, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>
@ -277,10 +277,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="La+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5929999713109059, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 5.2769992484445485, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:25 7-15-2020"> 0.5930012906158572, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:25 7-15-2020"> 5.277035446184885, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.024339999997603376, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>
@ -293,10 +293,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Dy+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.612950248542597, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 5.3599329374557385, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:27 7-15-2020"> 0.6129503793974099, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:27 7-15-2020"> 5.359935242327716, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.019699989216349984, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>
@ -309,10 +309,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Ce+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.6005000182766684, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 4.910000193972841, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:23 7-15-2020"> 0.6005000281456716, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:23 7-15-2020"> 4.9100000484364354, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.02618999999473301, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>
@ -325,10 +325,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Y+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.9656352678202726, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 8.514180603037651, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:31 7-15-2020"> 0.96563586407358, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:31 7-15-2020"> 8.514189357968196, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.015467323909969704, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>
@ -341,10 +341,10 @@
</binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Sm+++">
<beta0 updated="Updated at 20:24 7-15-2020"> 0.5977991228263208, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 20:24 7-15-2020"> 5.278978156246855, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 22:29 7-15-2020"> 0.5977991609880217, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 22:29 7-15-2020"> 5.278978873123928, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 22:11 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>

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