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Updated iterative_fitter.py

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titusquah
2020-07-15 20:27:49 -06:00
parent 12723eed6b
commit 10da06937e
4 changed files with 40 additions and 31 deletions
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4
.idea/workspace.xml generated
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@@ -415,10 +415,10 @@
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</state>
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<screen x="-1920" y="2" width="1920" height="1040" />
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8
data/csvs/zeroes_removed_min_h0_pitzer_lin_params.csv Normal file
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@@ -0,0 +1,8 @@
,species,slope,intercept
0,Nd,3.000419727896623,-795340.4205623841
1,Pr,2.9947634514300585,-812098.2612992612
2,Ce,2.9999638712218615,-797736.0628337285
3,La,2.999891115669218,-796947.1165858557
4,Dy,3.0047799810800417,-797942.4465453301
5,Sm,3.004641443857438,-788584.0264811738
6,Y,3.0034812142034917,-808803.511500664
1 species slope intercept
2 0 Nd 3.000419727896623 -795340.4205623841
3 1 Pr 2.9947634514300585 -812098.2612992612
4 2 Ce 2.9999638712218615 -797736.0628337285
5 3 La 2.999891115669218 -796947.1165858557
6 4 Dy 3.0047799810800417 -797942.4465453301
7 5 Sm 3.004641443857438 -788584.0264811738
8 6 Y 3.0034812142034917 -808803.511500664

1
data/jsons/min_h0_guess_ext_h0.txt Normal file
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@@ -0,0 +1 @@
{"(HA)2(org)_h0": {"upper_element_name": "species", "upper_attrib_name": "name", "upper_attrib_value": "(HA)2(org)", "lower_element_name": "h0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": "{0}", "input_value": -1376877.1544988335}}

58
docs/Examples/outputs/temp.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 8:38 7-15-2020">-1459198.8844613198</h0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-1376877.1544988335</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 8:38 7-15-2020">-5175444.519388912</h0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4926549.797810851</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@@ -67,7 +67,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 23:12 7-14-2020">-5177400.0</h0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4935519.640701385</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@@ -85,7 +85,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 23:48 7-14-2020">-5177400.0</h0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4928317.781440989</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@@ -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 1:32 7-15-2020">-5177400.0</h0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4927428.65973482</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>
@@ -120,7 +120,7 @@
<const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:1 7-15-2020">-5177400.0</h0>
<h0 units="J/mol" updated="Updated at 20:24 7-15-2020">-4935155.356789877</h0>
<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 3:3 7-15-2020">-5178028.571428572</h0>
<h0 units="J/mol" updated="Updated at 20:24 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 2:24 7-15-2020">-5177400.0</h0>
<h0 units="J/mol" updated="Updated at 20:24 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 23:15 7-14-2020"> 1.229318338775545, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 23:15 7-14-2020"> 7.705236327609295, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 23:15 7-14-2020"> -0.020355000251503143, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 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 8:38 7-15-2020"> 0.5877002957806856, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 8:38 7-15-2020"> 5.206006553934264, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 8:38 7-15-2020"> -0.019689999106840612, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 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 1:35 7-15-2020"> 1.199616118936196, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 1:35 7-15-2020"> 13.377018086968107, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 1:35 7-15-2020"> -0.023995730879246852, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 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 2:4 7-15-2020"> 0.6129037619837437, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 2:4 7-15-2020"> 5.359070120380359, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 2:4 7-15-2020"> -0.01969999915450973, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 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 23:50 7-14-2020"> 0.4845924897449592, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 23:50 7-14-2020"> 0.49100000000000005, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 23:50 7-14-2020"> -0.026227452256417736, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 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 3:3 7-15-2020"> 0.6248, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 3:3 7-15-2020"> 5.66, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 3:3 7-15-2020"> -0.01563, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 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 2:25 7-15-2020"> 0.5977999158894437, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 2:25 7-15-2020"> 5.278997937589517, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 2:25 7-15-2020"> -0.019920000010410537, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 20:24 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>