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Changed iterative fit to only fit to multicomponent data.

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pull/1/head
titusquah 5 years ago
parent af71a2c208
commit 9fef8b78fb
3 changed files with 51 additions and 26 deletions
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42
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21
data/csvs/multicomponent_PC88A_HCL_NdPrCeLaDySmY.csv
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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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
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
1 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
2 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
3 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
4 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
5 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
6 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
7 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
8 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
9 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
10 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
11 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
12 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
13 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
14 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
15 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
16 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
17 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
18 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
19 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
20 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
21 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

14
docs/Examples/1_getting_started.ipynb
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@ -32,6 +32,20 @@
"```pip install -e.```<br/>"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"## Moving neccessary files for example"
]
},
{
"cell_type": "markdown",
"metadata": {},
"source": [
"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' "
]
},
{
"cell_type": "markdown",
"metadata": {},

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