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Added new feature to include custom_object_dicts where user can optimize parameters in the dependent_params_dict.

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pull/1/head
titusquah 5 years ago
parent 9c61bb90ab
commit 1ad6d8e925
7 changed files with 198 additions and 102 deletions
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126
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1
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<t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 9:15 7-14-2020">-1979518.3587197603</h0>
<h0 units="J/mol" updated="Updated at 2:1 7-15-2020">-5177400.0</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 9:15 7-14-2020">-1997266.6892106486</h0>
<h0 units="J/mol" updated="Updated at 3:3 7-15-2020">-5178028.571428572</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 9:15 7-14-2020">-1976678.5252282412</h0>
<h0 units="J/mol" updated="Updated at 2:24 7-15-2020">-5177400.0</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 9:15 7-14-2020"> 0.5278102798121455, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 4.785988176310507, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.020676879473540816, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 23:15 7-14-2020"> -0.020355000251503143, 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 17:50 7-14-2020"> 0.5877, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 17:50 7-14-2020"> 5.206, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta0 updated="Updated at 8:35 7-15-2020"> 0.5877, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 8:35 7-15-2020"> 5.206, 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 17:50 7-14-2020"> -0.01969, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 8:35 7-15-2020"> -0.01969, 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 9:15 7-14-2020"> 0.5899801656939334, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 5.2501373713255015, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.024346940036902652, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 1:35 7-15-2020"> -0.023995730879246852, 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 9:15 7-14-2020"> 0.5596867100821611, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 10.342085390765986, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.019685111861351003, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 2:4 7-15-2020"> -0.01969999915450973, 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 9:15 7-14-2020"> 0.6810742399099214, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 5.317778808636538, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.026217518942691358, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 23:50 7-14-2020"> -0.026227452256417736, 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 9:15 7-14-2020"> 0.8868493033190087, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 9.868500461244988, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.03051604910307843, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 3:3 7-15-2020"> -0.01563, 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 9:15 7-14-2020"> 0.5872950937394924, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 6.850703030567289, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.020035536849683018, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 2:25 7-15-2020"> -0.019920000010410537, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>

2
data/xmls/twophase.xml
Unescape View File

@ -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 10:50 7-14-2020">-4704699.156668724</h0>
<h0 units="J/mol" updated="Updated at 15:42 7-15-2020">-4704699.156668724</h0>
<s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0>
</const_cp>

2
docs/Examples/iterative_fitter_monitor.py
Unescape View File

@ -5,6 +5,8 @@ go = 'y'
parameters = 'slope,intercept,beta0,beta1,Cphi'.split(',')
while go == 'y':
go = input('continue? ')
if go != 'y':
break
plt.close('all')
df = pd.read_csv('outputs/iterative_fitter_output_df.csv')
info_cols = {parameter: [] for parameter in parameters}

58
docs/Examples/outputs/temp.xml
Unescape View File

@ -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 17:50 7-14-2020">-1459500.0</h0>
<h0 units="J/mol" updated="Updated at 8:38 7-15-2020">-1459198.8844613198</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 17:50 7-14-2020">-5178500.0</h0>
<h0 units="J/mol" updated="Updated at 8:38 7-15-2020">-5175444.519388912</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 9:15 7-14-2020">-1987389.753778593</h0>
<h0 units="J/mol" updated="Updated at 23:12 7-14-2020">-5177400.0</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 9:15 7-14-2020">-1979346.232242925</h0>
<h0 units="J/mol" updated="Updated at 23:48 7-14-2020">-5177400.0</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 9:15 7-14-2020">-1979095.7087687952</h0>
<h0 units="J/mol" updated="Updated at 1:32 7-15-2020">-5177400.0</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 9:15 7-14-2020">-1979518.3587197603</h0>
<h0 units="J/mol" updated="Updated at 2:1 7-15-2020">-5177400.0</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 9:15 7-14-2020">-1997266.6892106486</h0>
<h0 units="J/mol" updated="Updated at 3:3 7-15-2020">-5178028.571428572</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 9:15 7-14-2020">-1976678.5252282412</h0>
<h0 units="J/mol" updated="Updated at 2:24 7-15-2020">-5177400.0</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 9:15 7-14-2020"> 0.5278102798121455, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 4.785988176310507, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.020676879473540816, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 23:15 7-14-2020"> -0.020355000251503143, 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 17:50 7-14-2020"> 0.5877, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 17:50 7-14-2020"> 5.206, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 17:50 7-14-2020"> -0.01969, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 8:38 7-15-2020"> -0.019689999106840612, 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 9:15 7-14-2020"> 0.5899801656939334, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 5.2501373713255015, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.024346940036902652, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 1:35 7-15-2020"> -0.023995730879246852, 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 9:15 7-14-2020"> 0.5596867100821611, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 10.342085390765986, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.019685111861351003, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 2:4 7-15-2020"> -0.01969999915450973, 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 9:15 7-14-2020"> 0.6810742399099214, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 5.317778808636538, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.026217518942691358, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 23:50 7-14-2020"> -0.026227452256417736, 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 9:15 7-14-2020"> 0.8868493033190087, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 9.868500461244988, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.03051604910307843, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 3:3 7-15-2020"> -0.01563, 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 9:15 7-14-2020"> 0.5872950937394924, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 9:15 7-14-2020"> 6.850703030567289, 0.0, 0.0, 0.0, 0.0 </beta1>
<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>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 9:15 7-14-2020"> -0.020035536849683018, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Cphi updated="Updated at 2:25 7-15-2020"> -0.019920000010410537, 0.0, 0.0, 0.0, 0.0 </Cphi>
<Alpha1> 2 </Alpha1>
<Alpha2> 0 </Alpha2>
<source>

53
llepe/llepe.py
Unescape View File

@ -261,6 +261,8 @@ class LLEPE:
dependent_param is a function of.
See example code for usage.
:param custom_objects_dict: (dict) dictionary containing custom objects
format: {<object_name_string>: <object>,...}
"""
def __init__(self,
@ -281,6 +283,7 @@ class LLEPE:
optimizer='scipy_minimize',
temp_xml_file_path=None,
dependant_params_dict=None,
custom_objects_dict=None
):
self._built_in_obj_list = ['Log-MSE']
self._built_in_opt_list = ['scipy_minimize']
@ -305,6 +308,7 @@ class LLEPE:
temp_xml_file_path = r'{0}/temp.xml'.format(os.getenv('TEMP'))
self._temp_xml_file_path = temp_xml_file_path
self._dependant_params_dict = dependant_params_dict
self._custom_objects_dict = custom_objects_dict
# Try and except for adding package data to path.
# This only works for sdist, not bdist
# If bdist is needed, research "manifest.in" python setup files
@ -893,6 +897,23 @@ class LLEPE:
self._dependant_params_dict = dependant_params_dict
return None
def get_custom_objects_dict(self):
"""
Returns the custom_objects_dict
:return: custom_objects_dict: (dict) dictionary containing
information about custom objects from user
"""
return self._custom_objects_dict
def set_custom_objects_dict(self, custom_objects_dict):
"""
Sets the custom_objects_dict
:param custom_objects_dict: (dict) dictionary containing information
about about custom objects from user
"""
self._custom_objects_dict = custom_objects_dict
return None
def update_predicted_dict(self,
phases_xml_filename=None,
phase_names=None):
@ -985,6 +1006,7 @@ class LLEPE:
objective_function = self._objective_function
opt_dict = copy.deepcopy(self._opt_dict)
dep_dict = copy.deepcopy(self._dependant_params_dict)
custom_objects_dict = copy.deepcopy(self._custom_objects_dict)
x = np.array(x)
if len(x.shape) == 1:
@ -1000,6 +1022,8 @@ class LLEPE:
x[ind]): # if nan, do not update xml with nan
opt_dict[param_name]['input_value'] *= x[ind]
if custom_objects_dict is not None:
self.update_custom_objects_dict(opt_dict)
self.update_xml(opt_dict,
temp_xml_file_path,
dependant_params_dict=dep_dict)
@ -1070,8 +1094,8 @@ class LLEPE:
dependant_params_dict=None):
"""updates xml file with info_dict
:param info_dict: (dict) info in {species_names:{thermo_prop:val}}
Requires an identical structure to opt_dict
:param info_dict: (dict) Requires an identical structure to opt_dict
Ignores items with keys containing "custom_object_name"
:param phases_xml_filename: (str) xml filename if editing other xml
If ``None``, the current xml will be modified and the internal
Cantera phases will be refreshed to the new values.
@ -1110,6 +1134,8 @@ class LLEPE:
for key in list(new_dict.keys()):
d = new_dict[key]
now = datetime.now()
if 'custom_object_name' in list(d.keys()):
continue
if (d['upper_attrib_name'] is not None
and d['lower_attrib_name'] is not None):
for child1 in root.iter(d['upper_element_name']):
@ -1166,6 +1192,29 @@ class LLEPE:
self.set_phases(self._phases_xml_filename, self._phase_names)
return None
def update_custom_objects_dict(self, info_dict):
"""
updates internal custom_objects_dict with info_dict
:param info_dict: Requires an identical structure to opt_dict
Ignores items with keys containing "custom_object_name"
:return: None.
"""
custom_objects_dict = copy.deepcopy(self._custom_objects_dict)
for key in list(info_dict.keys()):
d = info_dict[key]
if 'upper_element_name' in list(d.keys()):
continue
func = d['function']
value = d['input_value']
kwargs = d['kwargs']
object_name = d['custom_object_name']
new_object = func(custom_objects_dict[object_name],
value,
**kwargs)
custom_objects_dict[object_name] = new_object
self._custom_objects_dict = custom_objects_dict
return None
def parity_plot(self,
compared_value=None,
c_data=None,

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