mirror of
https://github.com/ANL-CEEESA/LLEPE.git
synced 2025-12-06 01:48:53 -06:00
Changed iterative fit to only fit to multicomponent data.
This commit is contained in:
titusquah
42
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42
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@@ -2,29 +2,10 @@
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@@ -454,7 +435,14 @@
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@@ -493,7 +481,8 @@
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<MESSAGE value="Updated iterative_fitter.py to fix slopes to 3, stop after minimal change in best objective. ALso added last results from iteration_fitter.py" />
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<MESSAGE value="Updated iterative_fitter.py to calculate error for all species. Added new test with mean squared error." />
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21
data/csvs/multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
21
data/csvs/multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv
Normal file
@@ -0,0 +1,21 @@
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label,Feed H+[M],Feed H+[M].1,PC88A[M],PC88A[M].1,Feed Nd[M],Xaq Nd,D Nd,Feed Pr[M],Xaq Pr,D Pr,Feed Ce[M],Xaq Ce,D Ce,Feed La[M],Xaq La,D La,Feed Dy[M],Xaq Dy,D Dy,Feed Sm[M],Xaq Sm,D Sm,Feed Y[M],Xaq Y,D Y
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Lyon (2016),0.02,0.02,1,1,0.048530227,0.029263727,0.658374793,0.04967791,0.035072604,0.416430595,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Lyon (2016),0.05,0.05,1,1,0.048530227,0.032127011,0.510574018,0.04967791,0.037506822,0.324503311,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Lyon (2016),0.1,0.1,1,1,0.048530227,0.039018303,0.243781095,0.04967791,0.043070748,0.153402537,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Lyon (2016),0.3,0.3,1,1,0.048530227,0.046443428,0.044932079,0.04967791,0.048535318,0.023541453,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Banda (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.017097653,0.33,0.008303308,0.006642646,0.25,0,0,0,0.054425491,0.050393973,0.08,0,0,0,0,0,0,0,0,0
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Banda (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.013298174,0.71,0.008303308,0.005462702,0.52,0,0,0,0.054425491,0.048594188,0.12,0,0,0,0,0,0,0,0,0
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Banda (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010932634,1.08,0.008303308,0.004537327,0.83,0,0,0,0.054425491,0.048164151,0.13,0,0,0,0,0,0,0,0,0
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Banda (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.009396644,1.42,0.008303308,0.003972875,1.09,0,0,0,0.054425491,0.047326514,0.15,0,0,0,0,0,0,0,0,0
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Banda (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.008209342,1.77,0.008303308,0.002997584,1.77,0,0,0,0.054425491,0.045735706,0.19,0,0,0,0,0,0,0,0,0
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Liu (2014),1.00E-05,1.00E-05,0.1,0.1,0.022739878,0.018928042,0.201385664,0.008303308,0.007354823,0.128960943,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Liu (2014),1.00E-05,1.00E-05,0.3,0.3,0.022739878,0.014333115,0.586527247,0.008303308,0.005999476,0.384005473,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Liu (2014),1.00E-05,1.00E-05,0.5,0.5,0.022739878,0.010952454,1.076235839,0.008303308,0.004805359,0.727926764,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Liu (2014),1.00E-05,1.00E-05,0.7,0.7,0.022739878,0.008786058,1.588177405,0.008303308,0.003974007,1.089404412,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Liu (2014),1.00E-05,1.00E-05,0.9,0.9,0.022739878,0.00700602,2.245762712,0.008303308,0.00322327,1.576050934,0,0,0,0,0,0,0,0,0,0,0,0,0,0,0
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Kim (2012),0.01023293,0.01023293,0.1,0.1,0.009359401,0.007999488,0.17,0.003371001,0.003064546,0.1,0.038539496,0.037783819,0.02,0.022461314,0.022020896,0.02,0,0,0,0,0,0,0,0,0
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Kim (2012),0.01023293,0.01023293,0.3,0.3,0.009359401,0.006881912,0.36,0.003371001,0.002763116,0.22,0.038539496,0.035357336,0.09,0.022461314,0.021597417,0.04,0,0,0,0,0,0,0,0,0
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Kim (2012),0.01023293,0.01023293,0.5,0.5,0.009359401,0.005813293,0.61,0.003371001,0.002340973,0.44,0.038539496,0.032386131,0.19,0.022461314,0.02060671,0.09,0,0,0,0,0,0,0,0,0
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Kim (2012),0.01023293,0.01023293,0.7,0.7,0.009359401,0.005638193,0.66,0.003371001,0.002147134,0.57,0.038539496,0.03034606,0.27,0.022461314,0.019877269,0.13,0,0,0,0,0,0,0,0,0
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Kim (2012),0.01023293,0.01023293,1,1,0.009359401,0.005005027,0.87,0.003371001,0.001862432,0.81,0.038539496,0.028547775,0.35,0.022461314,0.019702907,0.14,0,0,0,0,0,0,0,0,0
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Kim (2012),0.01023293,0.01023293,2,2,0.009359401,0.003109436,2.01,0.003371001,0.001404584,1.4,0.038539496,0.021059834,0.83,0.022461314,0.018261231,0.23,0,0,0,0,0,0,0,0,0
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@@ -32,6 +32,20 @@
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"```pip install -e.```<br/>"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"## Moving neccessary files for example"
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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"source": [
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"Copy and paste the xml file named 'elementz.xml' from the 'data/xmls' folder to the Cantera data file located in 'Anaconda3/envs/thermo_env/Lib/site-packages/cantera' "
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]
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},
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{
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"cell_type": "markdown",
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"metadata": {},
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