From ae6aa4291a982728c62183ceeccfd22536c85919 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Mon, 1 Jun 2020 15:39:52 -0600
Subject: [PATCH] started project

---
 .idea/dictionaries/Titus.xml |  5 ++
 .idea/workspace.xml          | 88 +++++++++++++++++++++++++++---------
 methods.py                   | 25 ----------
 tests/test1.py               |  5 ++
 4 files changed, 77 insertions(+), 46 deletions(-)
 delete mode 100644 methods.py

diff --git a/.idea/dictionaries/Titus.xml b/.idea/dictionaries/Titus.xml
index 2a0a69c..13e0898 100644
--- a/.idea/dictionaries/Titus.xml
+++ b/.idea/dictionaries/Titus.xml
@@ -1,7 +1,12 @@
 <component name="ProjectDictionaryState">
   <dictionary name="Titus">
     <words>
+      <w>diluant</w>
+      <w>dodecane</w>
+      <w>extractant</w>
       <w>kmol</w>
+      <w>ndarray</w>
+      <w>reeps</w>
     </words>
   </dictionary>
 </component>
\ No newline at end of file
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index 4bc89dc..c92cc7b 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -2,10 +2,10 @@
 <project version="4">
   <component name="ChangeListManager">
     <list default="true" id="f4439dc0-6756-4612-8f7d-596d8949f300" name="Default Changelist" comment="">
-      <change afterPath="$PROJECT_DIR$/data/csvs/exp_data.csv" afterDir="false" />
-      <change afterPath="$PROJECT_DIR$/data/xmls/twophase.xml" afterDir="false" />
-      <change afterPath="$PROJECT_DIR$/methods.py" afterDir="false" />
-      <change afterPath="$PROJECT_DIR$/tests/test1.py" afterDir="false" />
+      <change beforePath="$PROJECT_DIR$/.idea/dictionaries/Titus.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/dictionaries/Titus.xml" afterDir="false" />
+      <change beforePath="$PROJECT_DIR$/.idea/workspace.xml" beforeDir="false" afterPath="$PROJECT_DIR$/.idea/workspace.xml" afterDir="false" />
+      <change beforePath="$PROJECT_DIR$/methods.py" beforeDir="false" />
+      <change beforePath="$PROJECT_DIR$/tests/test1.py" beforeDir="false" afterPath="$PROJECT_DIR$/tests/test1.py" afterDir="false" />
     </list>
     <option name="SHOW_DIALOG" value="false" />
     <option name="HIGHLIGHT_CONFLICTS" value="true" />
@@ -35,7 +35,25 @@
     <property name="run.code.analysis.last.selected.profile" value="aDefault" />
     <property name="settings.editor.selected.configurable" value="com.jetbrains.python.configuration.PyActiveSdkModuleConfigurable" />
   </component>
-  <component name="RunManager">
+  <component name="RunManager" selected="Python.fit">
+    <configuration name="fit" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
+      <module name="parameter-estimation" />
+      <option name="INTERPRETER_OPTIONS" value="" />
+      <option name="PARENT_ENVS" value="true" />
+      <option name="SDK_HOME" value="" />
+      <option name="WORKING_DIRECTORY" value="$PROJECT_DIR$/../../parameter estimation/parameter estimation" />
+      <option name="IS_MODULE_SDK" value="false" />
+      <option name="ADD_CONTENT_ROOTS" value="true" />
+      <option name="ADD_SOURCE_ROOTS" value="true" />
+      <option name="SCRIPT_NAME" value="$PROJECT_DIR$/../../parameter estimation/parameter estimation/fit.py" />
+      <option name="PARAMETERS" value="" />
+      <option name="SHOW_COMMAND_LINE" value="true" />
+      <option name="EMULATE_TERMINAL" value="false" />
+      <option name="MODULE_MODE" value="false" />
+      <option name="REDIRECT_INPUT" value="false" />
+      <option name="INPUT_FILE" value="" />
+      <method v="2" />
+    </configuration>
     <configuration name="methods" type="PythonConfigurationType" factoryName="Python" temporary="true" nameIsGenerated="true">
       <module name="parameter-estimation" />
       <option name="INTERPRETER_OPTIONS" value="" />
@@ -59,6 +77,8 @@
     </configuration>
     <recent_temporary>
       <list>
+        <item itemvalue="Python.fit" />
+        <item itemvalue="Python.fit" />
         <item itemvalue="Python.methods" />
       </list>
     </recent_temporary>
@@ -96,7 +116,14 @@
       <option name="project" value="LOCAL" />
       <updated>1590789450060</updated>
     </task>
-    <option name="localTasksCounter" value="2" />
+    <task id="LOCAL-00002" summary="started project">
+      <created>1590789938443</created>
+      <option name="number" value="00002" />
+      <option name="presentableId" value="LOCAL-00002" />
+      <option name="project" value="LOCAL" />
+      <updated>1590789938443</updated>
+    </task>
+    <option name="localTasksCounter" value="3" />
     <servers />
   </component>
   <component name="Vcs.Log.Tabs.Properties">
@@ -104,7 +131,9 @@
       <map>
         <entry key="MAIN">
           <value>
-            <State />
+            <State>
+              <option name="COLUMN_ORDER" />
+            </State>
           </value>
         </entry>
       </map>
@@ -119,6 +148,10 @@
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
     <state x="-1330" y="212" key="#Inspections/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590787654691" />
+    <state x="552" y="179" width="816" height="729" key="#Intentions" timestamp="1591030394128">
+      <screen x="0" y="0" width="1920" height="1040" />
+    </state>
+    <state x="552" y="179" width="816" height="729" key="#Intentions/0.0.1920.1040@0.0.1920.1040" timestamp="1591030394128" />
     <state x="-1506" y="178" width="1092" height="706" key="#com.intellij.execution.impl.EditConfigurationsDialog" timestamp="1590784453144">
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
@@ -139,22 +172,30 @@
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
     <state x="-1180" y="278" key="FileChooserDialogImpl/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590786964173" />
-    <state width="1897" height="281" key="GridCell.Tab.0.bottom" timestamp="1590784657740">
-      <screen x="-1920" y="2" width="1920" height="1040" />
+    <state width="1899" height="281" key="GridCell.Tab.0.bottom" timestamp="1591030130785">
+      <screen x="0" y="0" width="1920" height="1040" />
     </state>
-    <state width="1897" height="281" key="GridCell.Tab.0.bottom/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590784657740" />
-    <state width="1897" height="281" key="GridCell.Tab.0.center" timestamp="1590784657739">
-      <screen x="-1920" y="2" width="1920" height="1040" />
+    <state width="1897" height="281" key="GridCell.Tab.0.bottom/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590790790324" />
+    <state width="1897" height="281" key="GridCell.Tab.0.bottom/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386435" />
+    <state width="1899" height="281" key="GridCell.Tab.0.bottom/0.0.1920.1040@0.0.1920.1040" timestamp="1591030130785" />
+    <state width="1899" height="281" key="GridCell.Tab.0.center" timestamp="1591030130784">
+      <screen x="0" y="0" width="1920" height="1040" />
     </state>
-    <state width="1897" height="281" key="GridCell.Tab.0.center/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590784657739" />
-    <state width="1897" height="281" key="GridCell.Tab.0.left" timestamp="1590784657739">
-      <screen x="-1920" y="2" width="1920" height="1040" />
+    <state width="1897" height="281" key="GridCell.Tab.0.center/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590790790323" />
+    <state width="1897" height="281" key="GridCell.Tab.0.center/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386434" />
+    <state width="1899" height="281" key="GridCell.Tab.0.center/0.0.1920.1040@0.0.1920.1040" timestamp="1591030130784" />
+    <state width="1899" height="281" key="GridCell.Tab.0.left" timestamp="1591030130783">
+      <screen x="0" y="0" width="1920" height="1040" />
     </state>
-    <state width="1897" height="281" key="GridCell.Tab.0.left/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590784657739" />
-    <state width="1897" height="281" key="GridCell.Tab.0.right" timestamp="1590784657739">
-      <screen x="-1920" y="2" width="1920" height="1040" />
+    <state width="1897" height="281" key="GridCell.Tab.0.left/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590790790323" />
+    <state width="1897" height="281" key="GridCell.Tab.0.left/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386433" />
+    <state width="1899" height="281" key="GridCell.Tab.0.left/0.0.1920.1040@0.0.1920.1040" timestamp="1591030130783" />
+    <state width="1899" height="281" key="GridCell.Tab.0.right" timestamp="1591030130784">
+      <screen x="0" y="0" width="1920" height="1040" />
     </state>
-    <state width="1897" height="281" key="GridCell.Tab.0.right/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590784657739" />
+    <state width="1897" height="281" key="GridCell.Tab.0.right/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590790790324" />
+    <state width="1897" height="281" key="GridCell.Tab.0.right/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590795386434" />
+    <state width="1899" height="281" key="GridCell.Tab.0.right/0.0.1920.1040@0.0.1920.1040" timestamp="1591030130784" />
     <state x="-1460" y="164" key="SettingsEditor" timestamp="1590784300386">
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
@@ -163,9 +204,14 @@
       <screen x="-1920" y="2" width="1920" height="1040" />
     </state>
     <state x="-1368" y="256" key="Vcs.Push.Dialog.v2/0.0.1536.824/-1920.2.1920.1040@-1920.2.1920.1040" timestamp="1590789945157" />
-    <state x="463" y="236" key="com.intellij.ide.util.TipDialog" timestamp="1590784072879">
-      <screen x="0" y="0" width="1536" height="824" />
+    <state x="579" y="298" key="com.intellij.ide.util.TipDialog" timestamp="1591037480473">
+      <screen x="0" y="0" width="1920" height="1040" />
     </state>
     <state x="463" y="236" key="com.intellij.ide.util.TipDialog/0.0.1536.824/-1920.2.1920.1040@0.0.1536.824" timestamp="1590784072879" />
+    <state x="579" y="298" key="com.intellij.ide.util.TipDialog/0.0.1920.1040@0.0.1920.1040" timestamp="1591037480473" />
+    <state x="769" y="438" key="com.intellij.openapi.vcs.update.UpdateOrStatusOptionsDialogupdate-v2" timestamp="1591037545358">
+      <screen x="0" y="0" width="1920" height="1040" />
+    </state>
+    <state x="769" y="438" key="com.intellij.openapi.vcs.update.UpdateOrStatusOptionsDialogupdate-v2/0.0.1920.1040@0.0.1920.1040" timestamp="1591037545358" />
   </component>
 </project>
\ No newline at end of file
diff --git a/methods.py b/methods.py
deleted file mode 100644
index 6ecde7e..0000000
--- a/methods.py
+++ /dev/null
@@ -1,25 +0,0 @@
-import cantera as ct
-import pandas as pd
-
-
-class REEGEMParamFit:
-    """Takes in experimental data
-    Returns parameters for GEM
-    :param exp_csv_file: (str) csv file containing experimental data
-    :param param_xml_file: (str) xml file with parameters for equilibrium calc
-    :param x_guess: (float) guess for multiplier variable
-    :param h_guess: (float) initial guess standard enthalpy (J/kmol)
-    :param phase_names: (list) names of phases in xml file
-    """
-
-    def __init__(self,
-                 exp_csv_file,
-                 param_xml_file,
-                 x_guess=1,
-                 h_guess=-4856609.0E3,
-                 phase_names=['HCl_electrolyte', 'PC88A_liquid']
-                 ):
-        self.x_guess = x_guess
-        self.h_guess = h_guess
-        exp_df = pd.read_csv(exp_csv_file)
-        phases = ct.import_phases(param_xml_file, phase_names)
diff --git a/tests/test1.py b/tests/test1.py
index e69de29..de76dc4 100644
--- a/tests/test1.py
+++ b/tests/test1.py
@@ -0,0 +1,5 @@
+import sys
+sys.path.append('../')
+from reeps import REEPS
+
+testing=
\ No newline at end of file