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Updated iterative_fitter.py

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titusquah
2020-07-16 07:13:02 -06:00
parent e275b50e2c
commit 23f4a466eb
3 changed files with 25 additions and 16 deletions
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15
.idea/workspace.xml generated
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@@ -3,9 +3,7 @@
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<list default="true" id="f4439dc0-6756-4612-8f7d-596d8949f300" name="Default Changelist" comment=""> <list default="true" id="f4439dc0-6756-4612-8f7d-596d8949f300" name="Default Changelist" comment="">
<change beforePath="$PROJECT_DIR$/.idea/workspace.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/workspace.xml" afterDir="false" /> <change beforePath="$PROJECT_DIR$/.idea/workspace.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/workspace.xml" afterDir="false" />
<change beforePath="$PROJECT_DIR$/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml" beforeDir="false" afterPath="$PROJECT_DIR$/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml" afterDir="false" />
<change beforePath="$PROJECT_DIR$/docs/examples/iterative_fitter.py" beforeDir="false" afterPath="$PROJECT_DIR$/docs/examples/iterative_fitter.py" afterDir="false" /> <change beforePath="$PROJECT_DIR$/docs/examples/iterative_fitter.py" beforeDir="false" afterPath="$PROJECT_DIR$/docs/examples/iterative_fitter.py" afterDir="false" />
<change beforePath="$PROJECT_DIR$/docs/examples/iterative_fitter_monitor.py" beforeDir="false" afterPath="$PROJECT_DIR$/docs/examples/iterative_fitter_monitor.py" afterDir="false" />
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<option name="HIGHLIGHT_CONFLICTS" value="true" /> <option name="HIGHLIGHT_CONFLICTS" value="true" />
@@ -373,7 +371,14 @@
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<updated>1594875465079</updated> <updated>1594875465079</updated>
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<option name="project" value="LOCAL" />
<updated>1594904686321</updated>
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<component name="Vcs.Log.Tabs.Properties"> <component name="Vcs.Log.Tabs.Properties">
@@ -433,11 +438,11 @@
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8
docs/Examples/iterative_fitter.py
View File

@@ -192,6 +192,7 @@ while rel_diff > 1e-4:
pitzer_guess_dict['species'].append(species) pitzer_guess_dict['species'].append(species)
lin_guess_dict['species'].append(species) lin_guess_dict['species'].append(species)
for pitzer_param in pitzer_param_list: for pitzer_param in pitzer_param_list:
pitzer_str = '{0}_{1}'.format(species, pitzer_param)
value_list = output_dict['{0}_{1}'.format(species, pitzer_param)] value_list = output_dict['{0}_{1}'.format(species, pitzer_param)]
value = value_list[-1] value = value_list[-1]
pitzer_guess_dict[pitzer_param].append(value) pitzer_guess_dict[pitzer_param].append(value)
@@ -202,8 +203,10 @@ while rel_diff > 1e-4:
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / ( mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
np.abs(value_list[-3])) np.abs(value_list[-3]))
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps: if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
ignore_list.append('{0}_{1}'.format(species, pitzer_param)) if pitzer_str not in ignore_list:
ignore_list.append(pitzer_str)
for lin_param in lin_param_list: for lin_param in lin_param_list:
lin_str = '{0}_{1}'.format(species, lin_param)
value_list = output_dict['{0}_{1}'.format(species, lin_param)] value_list = output_dict['{0}_{1}'.format(species, lin_param)]
value = value_list[-1] value = value_list[-1]
lin_guess_dict[lin_param].append(value) lin_guess_dict[lin_param].append(value)
@@ -214,7 +217,8 @@ while rel_diff > 1e-4:
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / ( mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
np.abs(value_list[-3])) np.abs(value_list[-3]))
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps: if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
ignore_list.append('{0}_{1}'.format(species, lin_param)) if lin_str not in ignore_list:
ignore_list.append(lin_str)
pitzer_guess_df = pd.DataFrame(pitzer_guess_dict) pitzer_guess_df = pd.DataFrame(pitzer_guess_dict)
lin_guess_df = pd.DataFrame(lin_guess_dict) lin_guess_df = pd.DataFrame(lin_guess_dict)

18
docs/Examples/outputs/temp.xml
View File

@@ -33,7 +33,7 @@
<thermo> <thermo>
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-1376877.154483614</h0> <h0 units="J/mol" updated="Updated at 7:6 7-16-2020">-1376877.154483614</h0>
<s0 units="J/mol/K"> 558.9824 </s0> <s0 units="J/mol/K"> 558.9824 </s0>
<cp0 units="J/mol/K"> 0.0</cp0> <cp0 units="J/mol/K"> 0.0</cp0>
</const_cp> </const_cp>
@@ -50,7 +50,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4933435.73807457</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4926549.797810851</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -67,7 +67,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4936620.461887979</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4935519.640701385</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -85,7 +85,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4932173.388635787</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4928317.781440989</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -103,7 +103,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4991281.90783811</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4927428.65973482</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -120,7 +120,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4935739.024047113</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4935155.356789877</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -138,7 +138,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4944084.986155681</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4944228.17930387</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -157,7 +157,7 @@
<const_cp Tmax="300.0" Tmin="298.0"> <const_cp Tmax="300.0" Tmin="298.0">
<t0 units="K">298.14999999999998</t0> <t0 units="K">298.14999999999998</t0>
<h0 units="J/mol" updated="Updated at 2:49 7-16-2020">-4924682.918862937</h0> <h0 units="J/mol" updated="Updated at 23:0 7-15-2020">-4925606.187988869</h0>
<s0 units="J/mol/K"> 1117.965 </s0> <s0 units="J/mol/K"> 1117.965 </s0>
<cp0 units="J/mol/K">0.0</cp0> <cp0 units="J/mol/K">0.0</cp0>
</const_cp> </const_cp>
@@ -341,7 +341,7 @@
</binarySaltParameters> </binarySaltParameters>
<binarySaltParameters anion="Cl-" cation="Sm+++"> <binarySaltParameters anion="Cl-" cation="Sm+++">
<beta0 updated="Updated at 2:49 7-16-2020"> 0.6989806463779159, 0.0, 0.0, 0.0, 0.0 </beta0> <beta0 updated="Updated at 7:6 7-16-2020"> 0.6989806463779159, 0.0, 0.0, 0.0, 0.0 </beta0>
<beta1 updated="Updated at 1:25 7-16-2020"> 6.8744371885601625, 0.0, 0.0, 0.0, 0.0 </beta1> <beta1 updated="Updated at 1:25 7-16-2020"> 6.8744371885601625, 0.0, 0.0, 0.0, 0.0 </beta1>
<beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2> <beta2> 0.0, 0.0, 0.0, 0.0, 0.0 </beta2>
<Cphi updated="Updated at 23:0 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi> <Cphi updated="Updated at 23:0 7-15-2020"> -0.019920000110321332, 0.0, 0.0, 0.0, 0.0 </Cphi>