From 23f4a466ebfa780165d13f91e8eab6031f357ca3 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Thu, 16 Jul 2020 07:13:02 -0600
Subject: [PATCH] Updated iterative_fitter.py

---
 .idea/workspace.xml               | 15 ++++++++++-----
 docs/Examples/iterative_fitter.py |  8 ++++++--
 docs/Examples/outputs/temp.xml    | 18 +++++++++---------
 3 files changed, 25 insertions(+), 16 deletions(-)

diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index e87437a..f75d372 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -3,9 +3,7 @@
   <component name="ChangeListManager">
     <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="$PROJECT_DIR$/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_monitor.py" beforeDir="false" afterPath="$PROJECT_DIR$/docs/examples/iterative_fitter_monitor.py" afterDir="false" />
     </list>
     <option name="SHOW_DIALOG" value="false" />
     <option name="HIGHLIGHT_CONFLICTS" value="true" />
@@ -373,7 +371,14 @@
       <option name="project" value="LOCAL" />
       <updated>1594875465079</updated>
     </task>
-    <option name="localTasksCounter" value="30" />
+    <task id="LOCAL-00030" summary="Updated iterative_fitter.py">
+      <created>1594904686321</created>
+      <option name="number" value="00030" />
+      <option name="presentableId" value="LOCAL-00030" />
+      <option name="project" value="LOCAL" />
+      <updated>1594904686321</updated>
+    </task>
+    <option name="localTasksCounter" value="31" />
     <servers />
   </component>
   <component name="Vcs.Log.Tabs.Properties">
@@ -433,11 +438,11 @@
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
     <state x="-1213" y="379" key="ANALYSIS_DLG_com.intellij.analysis.BaseAnalysisAction$1/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590787657711" />
-    <state x="662" y="155" key="CommitChangelistDialog2" timestamp="1594875463744">
+    <state x="662" y="155" key="CommitChangelistDialog2" timestamp="1594904684951">
       <screen x="0" y="0" width="1920" height="1040" />
     </state>
     <state x="-1364" y="117" key="CommitChangelistDialog2/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1594866466867" />
-    <state x="662" y="155" key="CommitChangelistDialog2/0.0.1920.1040@0.0.1920.1040" timestamp="1594875463744" />
+    <state x="662" y="155" key="CommitChangelistDialog2/0.0.1920.1040@0.0.1920.1040" timestamp="1594904684951" />
     <state x="-1828" y="94" width="1736" height="856" key="DiffContextDialog" timestamp="1591048879404">
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
diff --git a/docs/Examples/iterative_fitter.py b/docs/Examples/iterative_fitter.py
index 70196d6..3308d96 100644
--- a/docs/Examples/iterative_fitter.py
+++ b/docs/Examples/iterative_fitter.py
@@ -192,6 +192,7 @@ while rel_diff > 1e-4:
         pitzer_guess_dict['species'].append(species)
         lin_guess_dict['species'].append(species)
         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 = value_list[-1]
             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]) / (
                     np.abs(value_list[-3]))
                 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:
+            lin_str = '{0}_{1}'.format(species, lin_param)
             value_list = output_dict['{0}_{1}'.format(species, lin_param)]
             value = value_list[-1]
             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]) / (
                     np.abs(value_list[-3]))
                 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)
     lin_guess_df = pd.DataFrame(lin_guess_dict)
 
diff --git a/docs/Examples/outputs/temp.xml b/docs/Examples/outputs/temp.xml
index a71d992..265abf2 100644
--- a/docs/Examples/outputs/temp.xml
+++ b/docs/Examples/outputs/temp.xml
@@ -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 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>
           <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 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>
           <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 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>
           <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 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>
           <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 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>
           <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 2:49 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>
           <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 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>
           <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 2:49 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>
           <cp0 units="J/mol/K">0.0</cp0>
         </const_cp>
@@ -341,7 +341,7 @@
         </binarySaltParameters>
 		
 		<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>
           <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>