From d7e9c6fab6b575c7bf72f801280dfbba89473934 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Fri, 29 May 2020 15:57:29 -0600
Subject: [PATCH 01/52] started project
---
data/xmls/elementz.xml | 942 +++++++++++++++++++++++++++++++++++++++++
1 file changed, 942 insertions(+)
create mode 100644 data/xmls/elementz.xml
diff --git a/data/xmls/elementz.xml b/data/xmls/elementz.xml
new file mode 100644
index 0000000..eb2a2c2
--- /dev/null
+++ b/data/xmls/elementz.xml
@@ -0,0 +1,942 @@
+
+
+
+
+
+ The standard entropy (1/2 H2gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and Chemical Reference
+ Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1
+
+
+
+
+
+
+ The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1040.
+
+
+
+
+
+
+ There is no reference state thermodynamic data tabulated
+ for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1361.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1493.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 361.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 177.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 550.
+
+
+
+
+
+
+ The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1621.
+
+
+
+
+
+
+ The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1745.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1099.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1695.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1637.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1529.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 59.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1881.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1817.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1859.
+
+
+
+
+
+
+ The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 811.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 175.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1465.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 703.
+
+
+
+
+
+
+ No reference state data for this element in the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1907.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1917.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 959.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1571.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1221.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 943.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1697.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1005.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1935.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1253.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 88.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 69.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 107
+
+
+
+
+
+
+ The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 470.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1491.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1849.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1891.
+
+
+
+
+
+
+ No reference state data found for Y.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1943.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1675.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1577.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 7-1,
+ p. 127.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 92.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 90.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 84.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 67.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 79.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 64.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 109.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 106.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 111.
+
+
+
+
+
+
+ The standard entropy (1/2 I2) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1413.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1933.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 977.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 319.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 68.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 80.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 85.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 77.
+
+
+
+
+
+
+ There is no handbook standard state thermodynamic data for
+ this element. There are estimates for stability constants
+ of aqueous and solid species in Spahiu and Bruno (1995),
+ A Selected Thermodynamic Database for REE to be Used in
+ HLNW Performance Assessment Exercises. SKB Technical
+ Report 95-35. Stockholm, Sweden: Swedish Nuclear Fuel and
+ Waste Management Company. The compilation of Konings
+ et al. list an estimated standard entropy value for Pm
+ of 158.0 J/K/mol at 298.15 K but with a non-zero enthalpy of
+ formation which is not indicative of a reference state
+ form for this element.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 100.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 52.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 55.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 104.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 50.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 62.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 51.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 109.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 115.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 70.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1363.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1899.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1925.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 89.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 81.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 65.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 103.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 70.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1373.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1907.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1835.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 74.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1857.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1,
+ p. 145.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1,
+ p. 45.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 4-1,
+ p. 81.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 5-1,
+ p. 99.
+
+
+
+
+
+
+ The entropy is zero so as not to overcount. The 1/2 H2(g) entropy
+ is handled elsewhere.
+
+
+
+
+
+
+
+ The entropy is zero so as to make the 'dummy' dodecane phase inert.
+ This phase is used in TBP equilibrium problems as an 'inert' diluent.
+ The atomicWt is that reported for dodecane.
+
+
+
+
+
+
From c29be6afc6a22e27b481bd9b5ef9904238cb3f92 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Fri, 29 May 2020 16:05:38 -0600
Subject: [PATCH 02/52] started project
---
data/csvs/exp_data.csv | 6 ++++++
1 file changed, 6 insertions(+)
create mode 100644 data/csvs/exp_data.csv
diff --git a/data/csvs/exp_data.csv b/data/csvs/exp_data.csv
new file mode 100644
index 0000000..13b95e4
--- /dev/null
+++ b/data/csvs/exp_data.csv
@@ -0,0 +1,6 @@
+HI(m),REeq(m),D(m),ZI(m),Zeq,Heq,REI
+0.01,0.0239,1.0921,1,0.92169643,0.08830357,0.05000119
+0.01,0.0683,0.4641,1,0.90490591,0.10509409,0.09999803
+0.01,0.117,0.2821,1,0.9009829,0.1090171,0.1500057
+0.01,0.168,0.1905,1,0.903988,0.106012,0.200004
+0.01,0.2637,0.1377,1,0.89106553,0.11893447,0.30001149
From 3c0ccc6b303233fd166f47dcb7c1797776a6567a Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Fri, 29 May 2020 16:10:41 -0600
Subject: [PATCH 03/52] added idea xml and iml files
---
.idea/dictionaries/Titus.xml | 7 +
.../inspectionProfiles/profiles_settings.xml | 6 +
.idea/workspace.xml | 171 ++++++++++++
data/xmls/twophase.xml | 256 ++++++++++++++++++
methods.py | 25 ++
tests/test1.py | 0
6 files changed, 465 insertions(+)
create mode 100644 .idea/dictionaries/Titus.xml
create mode 100644 .idea/inspectionProfiles/profiles_settings.xml
create mode 100644 .idea/workspace.xml
create mode 100644 data/xmls/twophase.xml
create mode 100644 methods.py
create mode 100644 tests/test1.py
diff --git a/.idea/dictionaries/Titus.xml b/.idea/dictionaries/Titus.xml
new file mode 100644
index 0000000..2a0a69c
--- /dev/null
+++ b/.idea/dictionaries/Titus.xml
@@ -0,0 +1,7 @@
+
+
+
+ kmol
+
+
+
\ No newline at end of file
diff --git a/.idea/inspectionProfiles/profiles_settings.xml b/.idea/inspectionProfiles/profiles_settings.xml
new file mode 100644
index 0000000..105ce2d
--- /dev/null
+++ b/.idea/inspectionProfiles/profiles_settings.xml
@@ -0,0 +1,6 @@
+
+
+
+
+
+
\ No newline at end of file
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
new file mode 100644
index 0000000..4bc89dc
--- /dev/null
+++ b/.idea/workspace.xml
@@ -0,0 +1,171 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ 1590784044993
+
+
+ 1590784044993
+
+
+ 1590789450060
+
+
+
+ 1590789450060
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
new file mode 100644
index 0000000..c93c1ba
--- /dev/null
+++ b/data/xmls/twophase.xml
@@ -0,0 +1,256 @@
+
+
+
+
+
+
+ Cl O H C P Nd dummy
+
+
+ (HA)2(org) dodecane Nd(H(A)2)3(org)
+
+
+ 298.15
+ 100000.0
+
+ (HA)2(org): 0.25
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ C:16 H:35 O:3 P:1
+
+
+ 298.14999999999998
+ -1302518.58
+ 558.9824
+ 0.0
+
+
+
+ 0.3214
+
+
+
+
+
+ C:48 H:102 O:9 P:3 Nd:1
+
+
+ 298.14999999999998
+
+ -4704700.167611002
+ 1117.965
+ 0.0
+
+
+
+ 1.0073
+
+
+
+
+
+
+ dummy:1
+
+
+
+ 298.14999999999998
+ 0.0
+ 0.0
+ 0.0
+
+
+
+ 0.227113
+
+
+
+
+
+
+
+
+
+ H2O(L) H+ OH- Cl- Nd+++
+
+
+
+ 298.15
+ 100000.0
+
+ Cl-: 1.0E-7
+ H+: 1.0E-7
+
+
+
+
+
+
+
+
+
+
+
+ 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535
+ 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248
+ 0.0, 0.0, 0.0, 0.0, 0.0
+ 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0
+ 2
+ 12
+
+ refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
+ Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
+ to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
+ Thermodynamics, v. 19, p. 863-890.
+
+
+
+
+
+
+ H2O(L)
+
+ O H Nd Cl P E
+
+
+
+
+
+
+
+
+ H:2 O:1
+
+
+
+ 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
+ 2.781789810E-09, -4.188654990E+04, -2.882801370E+02
+
+
+
+
+
+ 0.018068
+
+
+
+
+
+ OH-
+ O:1 H:1
+ -1
+
+
+ -37595
+ -54977
+ -2.56
+
+
+
+ 0.12527
+ 7.38
+ 1.8423
+ -27821
+ 4.15
+ -103460
+ 172460
+
+
+ ref:G9
+
+
+
+
+
+
+ Cl-
+ Cl:1
+ -1
+
+
+ -31379
+ -39933
+ 13.56
+
+
+
+ 0.4032
+ 480.1
+ 5.563
+ -28470
+ -4.4
+ -57140
+ 145600
+ 17.79
+
+ ref:G9
+
+
+
+ H+
+ H:1
+ +1
+
+
+ 0
+ 0
+ 0
+
+
+
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+
+ ref:G9
+
+
+
+
+ Nd+++
+ Nd:1
+ +3
+
+
+ -160600
+ -166500
+ -49.5
+
+
+
+ -0.33707
+ -1454.52
+ 8.3211
+ -21777
+ 1.6236
+ -118344
+ 225500
+
+
+ ref:G9
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/methods.py b/methods.py
new file mode 100644
index 0000000..6ecde7e
--- /dev/null
+++ b/methods.py
@@ -0,0 +1,25 @@
+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
new file mode 100644
index 0000000..e69de29
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 04/52] 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 @@
+ diluant
+ dodecane
+ extractantkmol
+ ndarray
+ reeps
\ 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 @@
-
-
-
-
+
+
+
+
@@ -35,7 +35,25 @@
-
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
@@ -59,6 +77,8 @@
+
+
@@ -96,7 +116,14 @@
1590789450060
-
+
+ 1590789938443
+
+
+
+ 1590789938443
+
+
@@ -104,7 +131,9 @@
@@ -119,6 +148,10 @@
+
+
+
+
@@ -139,22 +172,30 @@
-
-
+
+
-
-
-
+
+
+
+
+
-
-
-
+
+
+
+
+
-
-
-
+
+
+
+
+
-
+
+
+
@@ -163,9 +204,14 @@
-
-
+
+
+
+
+
+
+
\ 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
From 2cf080bf3c703b01ded7800de7f6dfeef7a92d07 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Mon, 1 Jun 2020 15:41:00 -0600
Subject: [PATCH 05/52] started project
---
.idea/workspace.xml | 8 ++++----
1 file changed, 4 insertions(+), 4 deletions(-)
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index c92cc7b..97ba5c8 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -160,10 +160,10 @@
-
+
-
+
@@ -200,10 +200,10 @@
-
+
-
+
From 7bfeaae6836abf78abece61d10fc752bbf86c80f Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Mon, 1 Jun 2020 15:48:03 -0600
Subject: [PATCH 06/52] commit 2
---
reeps.py | 156 +++++++++++++++++++++++++++++++++++++++++++++++++++++++
1 file changed, 156 insertions(+)
create mode 100644 reeps.py
diff --git a/reeps.py b/reeps.py
new file mode 100644
index 0000000..c4cfcb7
--- /dev/null
+++ b/reeps.py
@@ -0,0 +1,156 @@
+import cantera as ct
+import pandas as pd
+import numpy as np
+
+
+class REEPS:
+ """REEPS (Rare earth extraction parameter searcher)
+ Takes in experimental data
+ Returns parameters for GEM
+ :param exp_csv_filename: (str) csv file name with 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
+ :param aq_phase_solvent_names: (list) names of solvents in aqueous phase
+ :param aq_phase_solvent_rhos: (numpy.ndarray) density of solvents in aqueous phase
+ :param org_phase_solvent_names: (list) names of solvents in organic phase [extractant, diluant]
+ :param org_phase_solvent_rhos: (numpy.ndarray) density of solvents in organic phase
+ """
+
+ def __init__(self,
+ exp_csv_filename,
+ param_xml_file,
+ x_guess=1,
+ h_guess=-4856609.0E3,
+ phase_names=None,
+ aq_phase_solvent_names=None,
+ aq_phase_solvent_rhos=None,
+ org_phase_solvent_names=None,
+ org_phase_solvent_rhos=None,
+ ):
+ self._exp_csv_filename = exp_csv_filename
+ self._x_guess = x_guess
+ self._h_guess = h_guess
+ if phase_names is None:
+ phase_names = ['HCl_electrolyte', 'PC88A_liquid', ]
+ if aq_phase_solvent_names is None:
+ aq_phase_solvent_names = ['H2O(L)', ]
+ if aq_phase_solvent_rhos is None:
+ aq_phase_solvent_rhos = np.array([1000, ])
+ if org_phase_solvent_names is None:
+ org_phase_solvent_names = ['(HA)2(org_phase)', 'dodecane', ]
+ if org_phase_solvent_rhos is None:
+ org_phase_solvent_rhos = np.array([960, 750, ])
+ self._aq_phase_solvent_names = aq_phase_solvent_names
+ self._aq_phase_solvent_rhos = aq_phase_solvent_rhos
+ self._org_phase_solvent_names = org_phase_solvent_names
+ self._org_phase_solvent_rhos = org_phase_solvent_rhos
+
+ self._phases = ct.import_phases(param_xml_file, phase_names)
+ self._exp_df = pd.read_csv(self._exp_csv_filename)
+
+ def get_exp_csv_filename(self) -> str:
+ return self._exp_csv_filename
+
+ def set_exp_csv_filename(self, exp_csv_filename):
+ self._exp_csv_filename = exp_csv_filename
+ self._exp_df = pd.read_csv(self._exp_csv_filename)
+ return None
+
+ def get_phases(self) -> list:
+ return self._phases
+
+ def set_phases(self, param_xml_file, phase_names):
+ self._phases = ct.import_phases(param_xml_file, phase_names)
+ return None
+
+ def get_x_guess(self) -> float:
+ return self._x_guess
+
+ def set_x_guess(self, x_guess):
+ self._x_guess = x_guess
+ return None
+
+ def get_h_guess(self) -> float:
+ return self._h_guess
+
+ def set_h_guess(self, h_guess):
+ self._h_guess = h_guess
+ return None
+
+ def get_aq_phase_solvent_names(self) -> list:
+ return self._aq_phase_solvent_names
+
+ def set_aq_phase_solvent_names(self, aq_phase_solvent_names):
+ self._aq_phase_solvent_names = aq_phase_solvent_names
+ return None
+
+ def get_aq_phase_solvent_rhos(self) -> list:
+ return self._aq_phase_solvent_rhos
+
+ def set_aq_phase_solvent_rhos(self, aq_phase_solvent_rhos):
+ self._aq_phase_solvent_rhos = aq_phase_solvent_rhos
+ return None
+
+ def get_org_phase_solvent_names(self) -> list:
+ return self._org_phase_solvent_names
+
+ def set_org_phase_solvent_names(self, org_phase_solvent_names):
+ self._org_phase_solvent_names = org_phase_solvent_names
+ return None
+
+ def get_org_phase_solvent_rhos(self) -> list:
+ return self._org_phase_solvent_rhos
+
+ def set_org_phase_solvent_rhos(self, org_phase_solvent_rhos):
+ self._org_phase_solvent_rhos = org_phase_solvent_rhos
+ return None
+
+ def set_in_moles(self):
+ phases_copy = self._phases.copy()
+ exp_df = self._exp_df.copy()
+ aq_phase_solvent_names = self._aq_phase_solvent_names
+ aq_phase_solvent_rhos = self._aq_phase_solvent_rhos
+ org_phase_solvent_names = self._org_phase_solvent_names
+ org_phase_solvent_rhos = self._org_phase_solvent_rhos
+
+ mixed = ct.Mixture(phases_copy)
+ # phase_names = [phase.name for phase in phases_copy] # expected structure [aq_phase, org_phase]
+ # phase_indices = [mixed.phase_index(phase_name) for phase_name in phase_names]
+ aq_phase_solvent_mws = []
+ for name in aq_phase_solvent_names:
+ aq_phase_solvent_mws.append(mixed.phase(0).molecular_weights[mixed.phase(0).species_index(name)])
+ org_phase_solvent_mws = []
+ for name in org_phase_solvent_names:
+ org_phase_solvent_mws.append(mixed.phase(1).molecular_weights[mixed.phase(1).species_index(name)])
+
+ in_moles = []
+ feed_vol = 1. # g/L
+ aq_phase_solvent_moles = feed_vol*aq_phase_solvent_rhos[0] / aq_phase_solvent_mws[0]
+ for row in exp_df.values:
+ h_plus_moles = feed_vol*row[0]
+ hydroxide_ions = 0
+ rare_earth_moles = feed_vol*row[6]
+ chlorine_moles = 3*rare_earth_moles + h_plus_moles
+ extractant_moles = feed_vol*row[3]
+ extractant_vol = extractant_moles*org_phase_solvent_rhos[0]/org_phase_solvent_mws[0]
+ diluant_vol = feed_vol - extractant_vol
+ diluant_moles= diluant_vol*org_phase_solvent_rhos[1]/org_phase_solvent_mws[1]
+ complex_moles=0
+
+
+ species_moles = [aq_phase_solvent_moles,
+ h_plus_moles,
+ hydroxide_ions,
+ chlorine_moles,
+ rare_earth_moles,
+ extractant_moles,
+ diluant_moles,
+ complex_moles,
+ ]
+ in_moles.append(species_moles)
+ in_moles_df = pd.DataFrame(in_moles, columns=mixed.species_names)
+ return in_moles_df
+
+
From ff5cab12a774c887f445a8f5332be9d8b64856b0 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Mon, 1 Jun 2020 18:26:06 -0600
Subject: [PATCH 07/52] started project
---
.idea/workspace.xml | 124 ++++--
data/xmls/elementz.xml | 942 -----------------------------------------
data/xmls/twophase.xml | 256 -----------
reeps.py | 180 +++++---
tests/__init__.py | 0
tests/test1.py | 5 -
tests/test_reeps.py | 10 +
7 files changed, 219 insertions(+), 1298 deletions(-)
delete mode 100644 data/xmls/elementz.xml
delete mode 100644 data/xmls/twophase.xml
create mode 100644 tests/__init__.py
delete mode 100644 tests/test1.py
create mode 100644 tests/test_reeps.py
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index 97ba5c8..9809174 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -1,11 +1,14 @@
-
-
+
+
+
-
-
+
+
+
+
@@ -35,7 +38,7 @@
-
+
@@ -75,11 +78,66 @@
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
-
-
+
+
+
@@ -123,7 +181,21 @@
1590789938443
-
+
+ 1591047592849
+
+
+
+ 1591047592850
+
+
+ 1591047660677
+
+
+
+ 1591047660677
+
+
@@ -160,50 +232,50 @@
-
+
-
-
+
+
-
+
-
-
+
+
-
+
-
-
+
+
-
+
-
-
+
+
-
+
-
-
+
+
-
+
-
+
-
+
diff --git a/data/xmls/elementz.xml b/data/xmls/elementz.xml
deleted file mode 100644
index eb2a2c2..0000000
--- a/data/xmls/elementz.xml
+++ /dev/null
@@ -1,942 +0,0 @@
-
-
-
-
-
- The standard entropy (1/2 H2gas) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and Chemical Reference
- Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1
-
-
-
-
-
-
- The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1040.
-
-
-
-
-
-
- There is no reference state thermodynamic data tabulated
- for this element.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1361.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1493.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 361.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 177.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 550.
-
-
-
-
-
-
- The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1621.
-
-
-
-
-
-
- The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1745.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1099.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1695.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1637.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1529.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 59.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1881.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1817.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1859.
-
-
-
-
-
-
- The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 811.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 175.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1465.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 703.
-
-
-
-
-
-
- No reference state data for this element in the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1907.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1917.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 959.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1571.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1221.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 943.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1697.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1005.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1935.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1253.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 88.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 69.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 107
-
-
-
-
-
-
- The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 470.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1491.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1849.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1891.
-
-
-
-
-
-
- No reference state data found for Y.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1943.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1675.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1577.
-
-
-
-
-
-
- The standard entropy was taken from the OECD-NEA
- handbook (Guillaumont et al., 2003) "UPDATE ON THE
- CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
- PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 7-1,
- p. 127.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 92.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 90.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 84.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 67.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 79.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 64.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 109.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 106.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 111.
-
-
-
-
-
-
- The standard entropy (1/2 I2) was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1413.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1933.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 977.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 319.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 68.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 80.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 85.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 77.
-
-
-
-
-
-
- There is no handbook standard state thermodynamic data for
- this element. There are estimates for stability constants
- of aqueous and solid species in Spahiu and Bruno (1995),
- A Selected Thermodynamic Database for REE to be Used in
- HLNW Performance Assessment Exercises. SKB Technical
- Report 95-35. Stockholm, Sweden: Swedish Nuclear Fuel and
- Waste Management Company. The compilation of Konings
- et al. list an estimated standard entropy value for Pm
- of 158.0 J/K/mol at 298.15 K but with a non-zero enthalpy of
- formation which is not indicative of a reference state
- form for this element.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 100.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 52.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 55.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 104.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 50.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 62.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 51.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 109.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 115.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 70.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1363.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1899.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1925.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 89.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 81.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1979), Thermodynamic Properties of
- Minerals and Related Substances at 298.15 K
- and 1 bar (10^5 Pascals) Pressure abd at Higher
- Temperatures, USGS Bulletin 1452, p. 65.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 103.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 70.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1373.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1907.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1835.
-
-
-
-
-
-
- The standard entropy was taken from Robie and
- Hemingway (1995), Thermodynamic Properties of
- Minerals and Related Substances, USGS Bulletin
- 2131, p. 74.
-
-
-
-
-
-
- No standard state thermodynamic data for this element.
-
-
-
-
-
-
- No standard state thermodynamic data for this element.
-
-
-
-
-
-
- The standard entropy was taken from the NIST-JANAF
- Handbook (Chase 1998), Journal of Physical and
- Chemical Reference Data, Monograph 9, p. 1857.
-
-
-
-
-
-
- No standard state thermodynamic data for this element.
-
-
-
-
-
-
- No standard state thermodynamic data for this element.
-
-
-
-
-
-
- No standard state thermodynamic data for this element.
-
-
-
-
-
-
- The standard entropy was taken from the OECD-NEA
- handbook (Guillaumont et al., 2003) "UPDATE ON THE
- CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
- PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1,
- p. 145.
-
-
-
-
-
-
- No standard state thermodynamic data for this element.
-
-
-
-
-
-
- The standard entropy was taken from the OECD-NEA
- handbook (Guillaumont et al., 2003) "UPDATE ON THE
- CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
- PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1,
- p. 45.
-
-
-
-
-
-
- The standard entropy was taken from the OECD-NEA
- handbook (Guillaumont et al., 2003) "UPDATE ON THE
- CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
- PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 4-1,
- p. 81.
-
-
-
-
-
-
- The standard entropy was taken from the OECD-NEA
- handbook (Guillaumont et al., 2003) "UPDATE ON THE
- CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
- PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 5-1,
- p. 99.
-
-
-
-
-
-
- The entropy is zero so as not to overcount. The 1/2 H2(g) entropy
- is handled elsewhere.
-
-
-
-
-
-
-
- The entropy is zero so as to make the 'dummy' dodecane phase inert.
- This phase is used in TBP equilibrium problems as an 'inert' diluent.
- The atomicWt is that reported for dodecane.
-
-
-
-
-
-
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
deleted file mode 100644
index c93c1ba..0000000
--- a/data/xmls/twophase.xml
+++ /dev/null
@@ -1,256 +0,0 @@
-
-
-
-
-
-
- Cl O H C P Nd dummy
-
-
- (HA)2(org) dodecane Nd(H(A)2)3(org)
-
-
- 298.15
- 100000.0
-
- (HA)2(org): 0.25
-
-
-
-
-
-
-
-
-
-
-
-
-
-
-
- C:16 H:35 O:3 P:1
-
-
- 298.14999999999998
- -1302518.58
- 558.9824
- 0.0
-
-
-
- 0.3214
-
-
-
-
-
- C:48 H:102 O:9 P:3 Nd:1
-
-
- 298.14999999999998
-
- -4704700.167611002
- 1117.965
- 0.0
-
-
-
- 1.0073
-
-
-
-
-
-
- dummy:1
-
-
-
- 298.14999999999998
- 0.0
- 0.0
- 0.0
-
-
-
- 0.227113
-
-
-
-
-
-
-
-
-
- H2O(L) H+ OH- Cl- Nd+++
-
-
-
- 298.15
- 100000.0
-
- Cl-: 1.0E-7
- H+: 1.0E-7
-
-
-
-
-
-
-
-
-
-
-
- 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535
- 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248
- 0.0, 0.0, 0.0, 0.0, 0.0
- 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0
- 2
- 12
-
- refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
- Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
- to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
- Thermodynamics, v. 19, p. 863-890.
-
-
-
-
-
-
- H2O(L)
-
- O H Nd Cl P E
-
-
-
-
-
-
-
-
- H:2 O:1
-
-
-
- 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
- 2.781789810E-09, -4.188654990E+04, -2.882801370E+02
-
-
-
-
-
- 0.018068
-
-
-
-
-
- OH-
- O:1 H:1
- -1
-
-
- -37595
- -54977
- -2.56
-
-
-
- 0.12527
- 7.38
- 1.8423
- -27821
- 4.15
- -103460
- 172460
-
-
- ref:G9
-
-
-
-
-
-
- Cl-
- Cl:1
- -1
-
-
- -31379
- -39933
- 13.56
-
-
-
- 0.4032
- 480.1
- 5.563
- -28470
- -4.4
- -57140
- 145600
- 17.79
-
- ref:G9
-
-
-
- H+
- H:1
- +1
-
-
- 0
- 0
- 0
-
-
-
- 0
- 0
- 0
- 0
- 0
- 0
- 0
- 0
-
- ref:G9
-
-
-
-
- Nd+++
- Nd:1
- +3
-
-
- -160600
- -166500
- -49.5
-
-
-
- -0.33707
- -1454.52
- 8.3211
- -21777
- 1.6236
- -118344
- 225500
-
-
- ref:G9
-
-
-
-
-
-
-
-
\ No newline at end of file
diff --git a/reeps.py b/reeps.py
index c4cfcb7..3867044 100644
--- a/reeps.py
+++ b/reeps.py
@@ -1,6 +1,5 @@
import cantera as ct
import pandas as pd
-import numpy as np
class REEPS:
@@ -12,43 +11,43 @@ class REEPS:
: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
- :param aq_phase_solvent_names: (list) names of solvents in aqueous phase
- :param aq_phase_solvent_rhos: (numpy.ndarray) density of solvents in aqueous phase
- :param org_phase_solvent_names: (list) names of solvents in organic phase [extractant, diluant]
- :param org_phase_solvent_rhos: (numpy.ndarray) density of solvents in organic phase
+ :param aq_solvent_name: (str) name of aqueous solvent in xml file
+ :param extractant_name: (str) name of extractant
+ :param diluant_name: (str) name of diluant
+ :param aq_solvent_rho: (float) density of solvent (g/L)
+ :param extractant_rho: (float) density of extractant (g/L)
+ :param diluant_rho: (float) density of extractant (g/L)
+ If no density is given, molar volume/molecular weight is used from xml
"""
def __init__(self,
exp_csv_filename,
param_xml_file,
- x_guess=1,
- h_guess=-4856609.0E3,
- phase_names=None,
- aq_phase_solvent_names=None,
- aq_phase_solvent_rhos=None,
- org_phase_solvent_names=None,
- org_phase_solvent_rhos=None,
+ x_guess,
+ h_guess,
+ phase_names,
+ aq_solvent_name,
+ extractant_name,
+ diluant_name,
+ aq_solvent_rho=None,
+ extractant_rho=None,
+ diluant_rho=None,
):
self._exp_csv_filename = exp_csv_filename
self._x_guess = x_guess
self._h_guess = h_guess
- if phase_names is None:
- phase_names = ['HCl_electrolyte', 'PC88A_liquid', ]
- if aq_phase_solvent_names is None:
- aq_phase_solvent_names = ['H2O(L)', ]
- if aq_phase_solvent_rhos is None:
- aq_phase_solvent_rhos = np.array([1000, ])
- if org_phase_solvent_names is None:
- org_phase_solvent_names = ['(HA)2(org_phase)', 'dodecane', ]
- if org_phase_solvent_rhos is None:
- org_phase_solvent_rhos = np.array([960, 750, ])
- self._aq_phase_solvent_names = aq_phase_solvent_names
- self._aq_phase_solvent_rhos = aq_phase_solvent_rhos
- self._org_phase_solvent_names = org_phase_solvent_names
- self._org_phase_solvent_rhos = org_phase_solvent_rhos
+ self._aq_solvent_name = aq_solvent_name
+ self._extractant_name = extractant_name
+ self._diluant_name = diluant_name
+ self._aq_solvent_rho = aq_solvent_rho
+ self._extractant_rho = extractant_rho
+ self._diluant_rho = diluant_rho
self._phases = ct.import_phases(param_xml_file, phase_names)
self._exp_df = pd.read_csv(self._exp_csv_filename)
+ self._in_moles = None
+
+ self.set_in_moles()
def get_exp_csv_filename(self) -> str:
return self._exp_csv_filename
@@ -79,66 +78,108 @@ class REEPS:
self._h_guess = h_guess
return None
- def get_aq_phase_solvent_names(self) -> list:
- return self._aq_phase_solvent_names
+ def get_aq_solvent_name(self) -> str:
+ return self._aq_solvent_name
- def set_aq_phase_solvent_names(self, aq_phase_solvent_names):
- self._aq_phase_solvent_names = aq_phase_solvent_names
+ def set_aq_solvent_name(self, aq_solvent_name):
+ self._aq_solvent_name = aq_solvent_name
return None
- def get_aq_phase_solvent_rhos(self) -> list:
- return self._aq_phase_solvent_rhos
+ def get_extractant_name(self) -> str:
+ return self._extractant_name
- def set_aq_phase_solvent_rhos(self, aq_phase_solvent_rhos):
- self._aq_phase_solvent_rhos = aq_phase_solvent_rhos
+ def set_extractant_name(self, extractant_name):
+ self._extractant_name = extractant_name
return None
- def get_org_phase_solvent_names(self) -> list:
- return self._org_phase_solvent_names
+ def get_diluant_name(self) -> str:
+ return self._diluant_name
+
+ def set_diluant_name(self, diluant_name):
+ self._diluant_name = diluant_name
+ return None
+
+ def get_aq_solvent_rho(self) -> str:
+ return self._aq_solvent_rho
- def set_org_phase_solvent_names(self, org_phase_solvent_names):
- self._org_phase_solvent_names = org_phase_solvent_names
+ def set_aq_solvent_rho(self, aq_solvent_rho):
+ self._aq_solvent_rho = aq_solvent_rho
return None
- def get_org_phase_solvent_rhos(self) -> list:
- return self._org_phase_solvent_rhos
+ def get_extractant_rho(self) -> str:
+ return self._extractant_rho
- def set_org_phase_solvent_rhos(self, org_phase_solvent_rhos):
- self._org_phase_solvent_rhos = org_phase_solvent_rhos
+ def set_extractant_rho(self, extractant_rho):
+ self._extractant_rho = extractant_rho
+ return None
+
+ def get_diluant_rho(self) -> str:
+ return self._diluant_rho
+
+ def set_diluant_rho(self, diluant_rho):
+ self._diluant_rho = diluant_rho
return None
def set_in_moles(self):
phases_copy = self._phases.copy()
exp_df = self._exp_df.copy()
- aq_phase_solvent_names = self._aq_phase_solvent_names
- aq_phase_solvent_rhos = self._aq_phase_solvent_rhos
- org_phase_solvent_names = self._org_phase_solvent_names
- org_phase_solvent_rhos = self._org_phase_solvent_rhos
+ solvent_name = self._aq_solvent_name
+ extractant_name = self._extractant_name
+ diluant_name = self._diluant_name
+ solvent_rho = self._aq_solvent_rho
+ extractant_rho = self._extractant_rho
+ diluant_rho = self._diluant_rho
mixed = ct.Mixture(phases_copy)
- # phase_names = [phase.name for phase in phases_copy] # expected structure [aq_phase, org_phase]
- # phase_indices = [mixed.phase_index(phase_name) for phase_name in phase_names]
- aq_phase_solvent_mws = []
- for name in aq_phase_solvent_names:
- aq_phase_solvent_mws.append(mixed.phase(0).molecular_weights[mixed.phase(0).species_index(name)])
- org_phase_solvent_mws = []
- for name in org_phase_solvent_names:
- org_phase_solvent_mws.append(mixed.phase(1).molecular_weights[mixed.phase(1).species_index(name)])
-
- in_moles = []
+ aq_ind = None
+ solvent_ind = None
+ for ind, phase in enumerate(phases_copy):
+ if solvent_name in phase.species_names:
+ aq_ind = ind
+ solvent_ind = phase.species_names.index(solvent_name)
+ if aq_ind is None:
+ raise Exception('Solvent "{0}" not found \
+ in xml file'.format(solvent_name))
+
+ if aq_ind == 0:
+ org_ind = 1
+ else:
+ org_ind = 0
+ extractant_ind = phases_copy[org_ind].species_names.index(
+ extractant_name)
+ diluant_ind = phases_copy[org_ind].species_names.index(diluant_name)
+
+ mix_aq = mixed.phase(aq_ind)
+ mix_org = mixed.phase(org_ind)
+ solvent_mw = mix_aq.molecular_weights[solvent_ind] # g/mol
+ extractant_mw = mix_org.molecular_weights[extractant_ind]
+ diluant_mw = mix_org.molecular_weights[diluant_ind]
+ if solvent_rho is None:
+ solvent_rho = mix_aq(aq_ind).partial_molar_volumes[
+ solvent_ind]/solvent_mw * 1e6 # g/L
+ self._aq_solvent_rho = solvent_rho
+ if extractant_rho is None:
+ extractant_rho = mix_org(org_ind).partial_molar_volumes[
+ extractant_ind]/extractant_mw * 1e6
+ self._extractant_rho = extractant_rho
+ if diluant_rho is None:
+ diluant_rho = mix_org(org_ind).partial_molar_volumes[
+ extractant_ind] / extractant_mw * 1e6
+ self._diluant_rho = diluant_rho
+
+ in_moles_data = []
feed_vol = 1. # g/L
- aq_phase_solvent_moles = feed_vol*aq_phase_solvent_rhos[0] / aq_phase_solvent_mws[0]
+ aq_phase_solvent_moles = feed_vol * solvent_rho / solvent_mw
for row in exp_df.values:
- h_plus_moles = feed_vol*row[0]
+ h_plus_moles = feed_vol * row[0]
hydroxide_ions = 0
- rare_earth_moles = feed_vol*row[6]
- chlorine_moles = 3*rare_earth_moles + h_plus_moles
- extractant_moles = feed_vol*row[3]
- extractant_vol = extractant_moles*org_phase_solvent_rhos[0]/org_phase_solvent_mws[0]
+ rare_earth_moles = feed_vol * row[6]
+ chlorine_moles = 3 * rare_earth_moles + h_plus_moles
+ extractant_moles = feed_vol * row[3]
+ extractant_vol = extractant_moles * extractant_rho / extractant_mw
diluant_vol = feed_vol - extractant_vol
- diluant_moles= diluant_vol*org_phase_solvent_rhos[1]/org_phase_solvent_mws[1]
- complex_moles=0
-
+ diluant_moles = diluant_vol * diluant_rho / diluant_mw
+ complex_moles = 0
species_moles = [aq_phase_solvent_moles,
h_plus_moles,
@@ -149,8 +190,9 @@ class REEPS:
diluant_moles,
complex_moles,
]
- in_moles.append(species_moles)
- in_moles_df = pd.DataFrame(in_moles, columns=mixed.species_names)
- return in_moles_df
-
+ in_moles_data.append(species_moles)
+ self._in_moles = pd.DataFrame(in_moles_data, columns=mixed.species_names)
+ return None
+ def get_in_moles(self) -> pd.DataFrame:
+ return self._in_moles
diff --git a/tests/__init__.py b/tests/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/tests/test1.py b/tests/test1.py
deleted file mode 100644
index de76dc4..0000000
--- a/tests/test1.py
+++ /dev/null
@@ -1,5 +0,0 @@
-import sys
-sys.path.append('../')
-from reeps import REEPS
-
-testing=
\ No newline at end of file
diff --git a/tests/test_reeps.py b/tests/test_reeps.py
new file mode 100644
index 0000000..28ea44f
--- /dev/null
+++ b/tests/test_reeps.py
@@ -0,0 +1,10 @@
+import sys
+
+sys.path.append('../')
+from reeps import REEPS
+import json
+
+with open('one_comp_settings.txt') as file:
+ testing_params = json.load(file)
+beaker = REEPS(**testing_params)
+print(beaker.get_in_moles()['Nd+++'])
\ No newline at end of file
From 5dd4d37c028673a13aa81c6d0885c1ce287a903a Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Tue, 2 Jun 2020 11:34:13 -0600
Subject: [PATCH 08/52] Completed one composition parameter estimation
---
.idea/dictionaries/Titus.xml | 5 ++
.idea/workspace.xml | 53 ++++++-----
reeps.py | 169 +++++++++++++++++++++++++++++++----
tests/test_reeps.py | 10 ++-
4 files changed, 200 insertions(+), 37 deletions(-)
diff --git a/.idea/dictionaries/Titus.xml b/.idea/dictionaries/Titus.xml
index 13e0898..54115dc 100644
--- a/.idea/dictionaries/Titus.xml
+++ b/.idea/dictionaries/Titus.xml
@@ -1,12 +1,17 @@
+ coeffsdiluantdodecane
+ equilibrateextractantkmolndarray
+ predreeps
+ scipy
+ thermo
\ No newline at end of file
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index 9809174..1edec14 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -1,14 +1,11 @@
-
-
-
+
+
-
-
-
+
@@ -43,6 +40,9 @@
+
+
+
@@ -57,21 +57,18 @@
-
+
-
-
-
-
-
+
+
-
+
-
+
@@ -134,7 +131,7 @@
-
+
@@ -195,7 +192,14 @@
1591047660677
-
+
+ 1591057566877
+
+
+
+ 1591057566877
+
+
@@ -232,10 +236,10 @@
-
+
-
+
@@ -276,14 +280,23 @@
-
-
+
+
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/reeps.py b/reeps.py
index 3867044..c0992e6 100644
--- a/reeps.py
+++ b/reeps.py
@@ -1,5 +1,13 @@
+import time
import cantera as ct
import pandas as pd
+import numpy as np
+from scipy.optimize import minimize
+# noinspection PyPep8Naming
+import xml.etree.ElementTree as ET
+import seaborn as sns
+import matplotlib.pyplot as plt
+sns.set()
class REEPS:
@@ -7,13 +15,15 @@ class REEPS:
Takes in experimental data
Returns parameters for GEM
:param exp_csv_filename: (str) csv file name with experimental data
- :param param_xml_file: (str) xml file with parameters for equilibrium calc
+ :param phases_xml_filename: (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
:param aq_solvent_name: (str) name of aqueous solvent in xml file
- :param extractant_name: (str) name of extractant
- :param diluant_name: (str) name of diluant
+ :param extractant_name: (str) name of extractant in xml file
+ :param diluant_name: (str) name of diluant in xml file
+ :param complex_name: (str) name of complex in xml file
+ :param rare_earth_ion_name: (str) name of rare earth ion in xml file
:param aq_solvent_rho: (float) density of solvent (g/L)
:param extractant_rho: (float) density of extractant (g/L)
:param diluant_rho: (float) density of extractant (g/L)
@@ -22,32 +32,42 @@ class REEPS:
def __init__(self,
exp_csv_filename,
- param_xml_file,
+ phases_xml_filename,
x_guess,
h_guess,
phase_names,
aq_solvent_name,
extractant_name,
diluant_name,
+ complex_name,
+ rare_earth_ion_name,
aq_solvent_rho=None,
extractant_rho=None,
diluant_rho=None,
):
self._exp_csv_filename = exp_csv_filename
+ self._phases_xml_filename = phases_xml_filename
self._x_guess = x_guess
self._h_guess = h_guess
+ self._phase_names = phase_names
self._aq_solvent_name = aq_solvent_name
self._extractant_name = extractant_name
self._diluant_name = diluant_name
+ self._complex_name = complex_name
+ self._rare_earth_ion_name = rare_earth_ion_name
self._aq_solvent_rho = aq_solvent_rho
self._extractant_rho = extractant_rho
self._diluant_rho = diluant_rho
- self._phases = ct.import_phases(param_xml_file, phase_names)
+ self._phases = ct.import_phases(phases_xml_filename, phase_names)
self._exp_df = pd.read_csv(self._exp_csv_filename)
+
self._in_moles = None
- self.set_in_moles()
+ self._aq_ind = None
+ self._org_ind = None
+
+ self.set_in_moles(feed_vol=1)
def get_exp_csv_filename(self) -> str:
return self._exp_csv_filename
@@ -60,8 +80,13 @@ class REEPS:
def get_phases(self) -> list:
return self._phases
- def set_phases(self, param_xml_file, phase_names):
- self._phases = ct.import_phases(param_xml_file, phase_names)
+ def set_phases(self, phases_xml_filename, phase_names):
+ """Change xml and phase names
+ Also runs set_in_mole to set initial moles to 1 g/L"""
+ self._phases_xml_filename = phases_xml_filename
+ self._phase_names = phase_names
+ self._phases = ct.import_phases(phases_xml_filename, phase_names)
+ self.set_in_moles(feed_vol=1)
return None
def get_x_guess(self) -> float:
@@ -98,7 +123,21 @@ class REEPS:
def set_diluant_name(self, diluant_name):
self._diluant_name = diluant_name
return None
-
+
+ def get_complex_name(self) -> str:
+ return self._complex_name
+
+ def set_complex_name(self, complex_name):
+ self._complex_name = complex_name
+ return None
+
+ def get_rare_earth_ion_name(self) -> str:
+ return self._rare_earth_ion_name
+
+ def set_rare_earth_ion_name(self, rare_earth_ion_name):
+ self._rare_earth_ion_name = rare_earth_ion_name
+ return None
+
def get_aq_solvent_rho(self) -> str:
return self._aq_solvent_rho
@@ -120,7 +159,8 @@ class REEPS:
self._diluant_rho = diluant_rho
return None
- def set_in_moles(self):
+ def set_in_moles(self, feed_vol):
+ """:param feed_vol: (float) feed volume of mixture (g/L)"""
phases_copy = self._phases.copy()
exp_df = self._exp_df.copy()
solvent_name = self._aq_solvent_name
@@ -145,6 +185,8 @@ class REEPS:
org_ind = 1
else:
org_ind = 0
+ self._aq_ind = aq_ind
+ self._org_ind = org_ind
extractant_ind = phases_copy[org_ind].species_names.index(
extractant_name)
diluant_ind = phases_copy[org_ind].species_names.index(diluant_name)
@@ -156,19 +198,18 @@ class REEPS:
diluant_mw = mix_org.molecular_weights[diluant_ind]
if solvent_rho is None:
solvent_rho = mix_aq(aq_ind).partial_molar_volumes[
- solvent_ind]/solvent_mw * 1e6 # g/L
+ solvent_ind] / solvent_mw * 1e6 # g/L
self._aq_solvent_rho = solvent_rho
if extractant_rho is None:
extractant_rho = mix_org(org_ind).partial_molar_volumes[
- extractant_ind]/extractant_mw * 1e6
+ extractant_ind] / extractant_mw * 1e6
self._extractant_rho = extractant_rho
if diluant_rho is None:
diluant_rho = mix_org(org_ind).partial_molar_volumes[
- extractant_ind] / extractant_mw * 1e6
+ extractant_ind] / extractant_mw * 1e6
self._diluant_rho = diluant_rho
-
+
in_moles_data = []
- feed_vol = 1. # g/L
aq_phase_solvent_moles = feed_vol * solvent_rho / solvent_mw
for row in exp_df.values:
h_plus_moles = feed_vol * row[0]
@@ -176,7 +217,7 @@ class REEPS:
rare_earth_moles = feed_vol * row[6]
chlorine_moles = 3 * rare_earth_moles + h_plus_moles
extractant_moles = feed_vol * row[3]
- extractant_vol = extractant_moles * extractant_rho / extractant_mw
+ extractant_vol = extractant_moles * extractant_mw / extractant_rho
diluant_vol = feed_vol - extractant_vol
diluant_moles = diluant_vol * diluant_rho / diluant_mw
complex_moles = 0
@@ -196,3 +237,99 @@ class REEPS:
def get_in_moles(self) -> pd.DataFrame:
return self._in_moles
+
+ def objective(self, x):
+ h = x[0] * self._h_guess
+ phases_copy = self._phases.copy()
+ aq_ind = self._aq_ind
+ org_ind = self._org_ind
+ complex_name = self._complex_name
+ rare_earth_ion_name = self._rare_earth_ion_name
+ in_moles = self._in_moles
+ exp_df = self._exp_df
+
+ complex_index = phases_copy[org_ind].species_index(complex_name)
+ complex_species = phases_copy[org_ind].species(complex_index)
+
+ new_thermo_coeffs = complex_species.thermo.coeffs
+ new_thermo_coeffs[1] = h
+ complex_species.thermo = ct.ConstantCp(
+ complex_species.thermo.min_temp,
+ complex_species.thermo.max_temp,
+ complex_species.thermo.reference_pressure,
+ new_thermo_coeffs)
+ phases_copy[org_ind].modify_species(complex_index, complex_species)
+
+ mix = ct.Mixture(phases_copy)
+ pred = []
+ for row in in_moles.values:
+ mix.species_moles = row
+ mix.equilibrate('TP', log_level=0)
+ re_org = mix.species_moles[mix.species_index(
+ org_ind, complex_name)]
+ re_aq = mix.species_moles[mix.species_index(
+ aq_ind, rare_earth_ion_name)]
+ pred.append(np.log10(re_org / re_aq))
+ pred = np.array(pred)
+ meas = np.log10(exp_df['D(m)'].values)
+ obj = np.sum((pred - meas) ** 2)
+ return obj
+
+ def fit(self, kwargs) -> float:
+ """Fits experimental to modeled data by estimating complex reference enthalpy
+ Returns estimated complex enthalpy in J/mol
+ :param kwargs: (dict) parameters and options for scipy.minimize
+ """
+ x_guess = self._x_guess
+ h_guess = self._h_guess
+ res = minimize(self.objective, x_guess, **kwargs)
+ pred_complex_enthalpy = res.x[0] * h_guess / 1000 # J/mol
+ return pred_complex_enthalpy
+
+ def update_xml(self,
+ complex_enthalpy,
+ phases_xml_filename=None,
+ complex_name=None):
+ """updates xml file with new complex_enthalpy"""
+ if phases_xml_filename is None:
+ phases_xml_filename = self._phases_xml_filename
+ if complex_name is None:
+ complex_name = self._complex_name
+
+ tree = ET.parse(phases_xml_filename)
+ root = tree.getroot()
+ # Update xml file
+ for species in root.iter('species'):
+ if species.attrib['name'] is complex_name:
+ for h0 in species.iter('h0'):
+ h0.text = str(complex_enthalpy)
+ h0.set('updated', 'Updated at ' + time.strftime('%X'))
+
+ tree.write(phases_xml_filename)
+
+ def parity_plot(self):
+ """Parity plot between measured and predicted rare earth composition"""
+ phases_copy = self._phases.copy()
+ mix = ct.Mixture(phases_copy)
+ aq_ind = self._aq_ind
+ exp_df = self._exp_df
+ in_moles = self._in_moles
+ rare_earth_ion_name = self._rare_earth_ion_name
+ pred = []
+ for row in in_moles.values:
+ mix.species_moles = row
+ mix.equilibrate('TP', log_level=0)
+ re_aq = mix.species_moles[mix.species_index(
+ aq_ind, rare_earth_ion_name)]
+ pred.append(re_aq)
+ pred = np.array(pred)
+ meas = exp_df['REeq(m)'].values
+ min_data = np.min([pred, meas])
+ max_data = np.max([pred, meas])
+ min_max_data = np.array([min_data, max_data])
+ fig, ax = plt.subplots()
+ sns.scatterplot(meas, pred, color="r")
+ sns.lineplot(min_max_data, min_max_data, color="b")
+ ax.set(xlabel='Measured X equilibrium', ylabel='Predicted X equilibrium')
+ plt.show()
+ return None
diff --git a/tests/test_reeps.py b/tests/test_reeps.py
index 28ea44f..3fc22b6 100644
--- a/tests/test_reeps.py
+++ b/tests/test_reeps.py
@@ -7,4 +7,12 @@ import json
with open('one_comp_settings.txt') as file:
testing_params = json.load(file)
beaker = REEPS(**testing_params)
-print(beaker.get_in_moles()['Nd+++'])
\ No newline at end of file
+
+minimizer_kwargs = {"method": 'SLSQP',
+ "bounds": [(1e-1, 1e1)],
+ "constraints": (),
+ "options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
+est_enthalpy = beaker.fit(minimizer_kwargs)
+print(est_enthalpy)
+beaker.update_xml(est_enthalpy)
+beaker.parity_plot()
From 52c8efc05e1d9a4593cb72e4f25023a4f9b28689 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Tue, 2 Jun 2020 14:38:25 -0600
Subject: [PATCH 09/52] Modified reeps to grab charge from REE in xml file for
initial chlorine moles calculation
---
.idea/workspace.xml | 24 +-
data/xmls/elementz.xml | 942 ++++++++++++++++++++++++++++++++++++
data/xmls/twophase.xml | 256 ++++++++++
reeps.py | 7 +-
tests/one_comp_settings.txt | 1 +
tests/test_reeps.py | 3 +-
6 files changed, 1224 insertions(+), 9 deletions(-)
create mode 100644 data/xmls/elementz.xml
create mode 100644 data/xmls/twophase.xml
create mode 100644 tests/one_comp_settings.txt
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index 1edec14..5ba0cb0 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -2,7 +2,9 @@
-
+
+
+
@@ -35,7 +37,7 @@
-
+
@@ -130,7 +132,7 @@
-
+
@@ -199,7 +201,14 @@
1591057566877
-
+
+ 1591119253733
+
+
+
+ 1591119253733
+
+
@@ -217,7 +226,8 @@
-
+
+
@@ -236,10 +246,10 @@
-
+
-
+
diff --git a/data/xmls/elementz.xml b/data/xmls/elementz.xml
new file mode 100644
index 0000000..eb2a2c2
--- /dev/null
+++ b/data/xmls/elementz.xml
@@ -0,0 +1,942 @@
+
+
+
+
+
+ The standard entropy (1/2 H2gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and Chemical Reference
+ Data, Monograph 9, p. 1310. G_0 = -19.48112E6 J kmol-1
+
+
+
+
+
+
+ The standard entropy (1/2 D2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1040.
+
+
+
+
+
+
+ There is no reference state thermodynamic data tabulated
+ for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1361.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1493.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 361.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 177.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 550.
+
+
+
+
+
+
+ The standard entropy (1/2 N2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1621.
+
+
+
+
+
+
+ The standard entropy (1/2 O2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1745.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1099.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1695.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1637.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1529.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 59.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1881.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1817.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1859.
+
+
+
+
+
+
+ The standard entropy (1/2 Cl2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 811.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 175.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1465.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 703.
+
+
+
+
+
+
+ No reference state data for this element in the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1907.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1917.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 959.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1571.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1221.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 943.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1697.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1005.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1935.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1253.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 88.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 69.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 107
+
+
+
+
+
+
+ The standard entropy (1/2 Br2 gas) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 470.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1491.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1849.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1891.
+
+
+
+
+
+
+ No reference state data found for Y.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1943.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1675.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1577.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 7-1,
+ p. 127.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 92.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 90.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 84.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 67.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 79.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 64.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 109.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 106.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 111.
+
+
+
+
+
+
+ The standard entropy (1/2 I2) was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1413.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1933.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 977.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 319.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 68.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 80.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 85.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 77.
+
+
+
+
+
+
+ There is no handbook standard state thermodynamic data for
+ this element. There are estimates for stability constants
+ of aqueous and solid species in Spahiu and Bruno (1995),
+ A Selected Thermodynamic Database for REE to be Used in
+ HLNW Performance Assessment Exercises. SKB Technical
+ Report 95-35. Stockholm, Sweden: Swedish Nuclear Fuel and
+ Waste Management Company. The compilation of Konings
+ et al. list an estimated standard entropy value for Pm
+ of 158.0 J/K/mol at 298.15 K but with a non-zero enthalpy of
+ formation which is not indicative of a reference state
+ form for this element.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 100.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 52.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 55.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 104.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 50.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 62.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 51.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 109.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 115.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 70.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1363.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1899.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1925.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 89.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 81.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1979), Thermodynamic Properties of
+ Minerals and Related Substances at 298.15 K
+ and 1 bar (10^5 Pascals) Pressure abd at Higher
+ Temperatures, USGS Bulletin 1452, p. 65.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 103.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 70.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1373.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1907.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1835.
+
+
+
+
+
+
+ The standard entropy was taken from Robie and
+ Hemingway (1995), Thermodynamic Properties of
+ Minerals and Related Substances, USGS Bulletin
+ 2131, p. 74.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the NIST-JANAF
+ Handbook (Chase 1998), Journal of Physical and
+ Chemical Reference Data, Monograph 9, p. 1857.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 8-1,
+ p. 145.
+
+
+
+
+
+
+ No standard state thermodynamic data for this element.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 3-1,
+ p. 45.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 4-1,
+ p. 81.
+
+
+
+
+
+
+ The standard entropy was taken from the OECD-NEA
+ handbook (Guillaumont et al., 2003) "UPDATE ON THE
+ CHEMICAL THERMODYNAMICS OF URANIUM, NEPTUNIUM,
+ PLUTONIUM, AMERICIUM AND TECHNETIUM", Table 5-1,
+ p. 99.
+
+
+
+
+
+
+ The entropy is zero so as not to overcount. The 1/2 H2(g) entropy
+ is handled elsewhere.
+
+
+
+
+
+
+
+ The entropy is zero so as to make the 'dummy' dodecane phase inert.
+ This phase is used in TBP equilibrium problems as an 'inert' diluent.
+ The atomicWt is that reported for dodecane.
+
+
+
+
+
+
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
new file mode 100644
index 0000000..cb9e012
--- /dev/null
+++ b/data/xmls/twophase.xml
@@ -0,0 +1,256 @@
+
+
+
+
+
+
+ Cl O H C P Nd dummy
+
+
+ (HA)2(org) dodecane Nd(H(A)2)3(org)
+
+
+ 298.15
+ 100000.0
+
+ (HA)2(org): 0.25
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+ C:16 H:35 O:3 P:1
+
+
+ 298.14999999999998
+ -1302518.58
+ 558.9824
+ 0.0
+
+
+
+ 0.3214
+
+
+
+
+
+ C:48 H:102 O:9 P:3 Nd:1
+
+
+ 298.14999999999998
+
+ -4848809.807683906
+ 1117.965
+ 0.0
+
+
+
+ 1.0073
+
+
+
+
+
+
+ dummy:1
+
+
+
+ 298.14999999999998
+ 0.0
+ 0.0
+ 0.0
+
+
+
+ 0.227113
+
+
+
+
+
+
+
+
+
+ H2O(L) H+ OH- Cl- Nd+++
+
+
+
+ 298.15
+ 100000.0
+
+ Cl-: 1.0E-7
+ H+: 1.0E-7
+
+
+
+
+
+
+
+
+
+
+
+ 0.177000779, 0.000125778, 0.0, -33.4777082, -0.262214535
+ 0.292922504, -0.027938838, 0.0, 3402.47027, 19.7936248
+ 0.0, 0.0, 0.0, 0.0, 0.0
+ 0.000362, -0.00003036, 0.0, -2.91038E-11, 0.0
+ 2
+ 12
+
+ refit of Holmes, H.F., Busey, J.M., Simonson, J.M., Mesmer, R.E.,
+ Archer, D.G., and Wood, R.H., 1987, The enthalpy of dilution of HCl(aq)
+ to 648 K and 4p MPa. Thermodynamic properties, Journal of Chemical
+ Thermodynamics, v. 19, p. 863-890.
+
+
+
+
+
+
+ H2O(L)
+
+ O H Nd Cl P E
+
+
+
+
+
+
+
+
+ H:2 O:1
+
+
+
+ 7.255750050E+01, -6.624454020E-01, 2.561987460E-03, -4.365919230E-06,
+ 2.781789810E-09, -4.188654990E+04, -2.882801370E+02
+
+
+
+
+
+ 0.018068
+
+
+
+
+
+ OH-
+ O:1 H:1
+ -1
+
+
+ -37595
+ -54977
+ -2.56
+
+
+
+ 0.12527
+ 7.38
+ 1.8423
+ -27821
+ 4.15
+ -103460
+ 172460
+
+
+ ref:G9
+
+
+
+
+
+
+ Cl-
+ Cl:1
+ -1
+
+
+ -31379
+ -39933
+ 13.56
+
+
+
+ 0.4032
+ 480.1
+ 5.563
+ -28470
+ -4.4
+ -57140
+ 145600
+ 17.79
+
+ ref:G9
+
+
+
+ H+
+ H:1
+ +1
+
+
+ 0
+ 0
+ 0
+
+
+
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+ 0
+
+ ref:G9
+
+
+
+
+ Nd+++
+ Nd:1
+ +3
+
+
+ -160600
+ -166500
+ -49.5
+
+
+
+ -0.33707
+ -1454.52
+ 8.3211
+ -21777
+ 1.6236
+ -118344
+ 225500
+
+
+ ref:G9
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/reeps.py b/reeps.py
index c0992e6..f28314c 100644
--- a/reeps.py
+++ b/reeps.py
@@ -7,6 +7,7 @@ from scipy.optimize import minimize
import xml.etree.ElementTree as ET
import seaborn as sns
import matplotlib.pyplot as plt
+
sns.set()
@@ -169,6 +170,7 @@ class REEPS:
solvent_rho = self._aq_solvent_rho
extractant_rho = self._extractant_rho
diluant_rho = self._diluant_rho
+ re_name = self._rare_earth_ion_name
mixed = ct.Mixture(phases_copy)
aq_ind = None
@@ -191,6 +193,9 @@ class REEPS:
extractant_name)
diluant_ind = phases_copy[org_ind].species_names.index(diluant_name)
+ re_ind = phases_copy[aq_ind].species_names.index(re_name)
+ re_charge = phases_copy[aq_ind].species(re_ind).charge
+
mix_aq = mixed.phase(aq_ind)
mix_org = mixed.phase(org_ind)
solvent_mw = mix_aq.molecular_weights[solvent_ind] # g/mol
@@ -215,7 +220,7 @@ class REEPS:
h_plus_moles = feed_vol * row[0]
hydroxide_ions = 0
rare_earth_moles = feed_vol * row[6]
- chlorine_moles = 3 * rare_earth_moles + h_plus_moles
+ chlorine_moles = re_charge * rare_earth_moles + h_plus_moles
extractant_moles = feed_vol * row[3]
extractant_vol = extractant_moles * extractant_mw / extractant_rho
diluant_vol = feed_vol - extractant_vol
diff --git a/tests/one_comp_settings.txt b/tests/one_comp_settings.txt
new file mode 100644
index 0000000..4d2182a
--- /dev/null
+++ b/tests/one_comp_settings.txt
@@ -0,0 +1 @@
+{"exp_csv_filename": "../data/csvs/exp_data.csv", "phases_xml_filename": "../data/xmls/twophase.xml", "x_guess": 0.96, "h_guess": -4856609000.0, "phase_names": ["HCl_electrolyte", "PC88A_liquid"], "aq_solvent_name": "H2O(L)", "extractant_name": "(HA)2(org)", "diluant_name": "dodecane", "complex_name": "Nd(H(A)2)3(org)", "rare_earth_ion_name": "Nd+++", "aq_solvent_rho": 1000.0, "extractant_rho": 960.0, "diluant_rho": 750.0}
\ No newline at end of file
diff --git a/tests/test_reeps.py b/tests/test_reeps.py
index 3fc22b6..bc672f0 100644
--- a/tests/test_reeps.py
+++ b/tests/test_reeps.py
@@ -1,8 +1,9 @@
+import json
import sys
sys.path.append('../')
from reeps import REEPS
-import json
+
with open('one_comp_settings.txt') as file:
testing_params = json.load(file)
From 2bb9b7c24ac350b3e98ff683aefeea15df1085ee Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Wed, 3 Jun 2020 12:31:22 -0600
Subject: [PATCH 10/52] Modified reeps to grab charge from REE in xml file for
initial chlorine moles calculation
---
.idea/dictionaries/Titus.xml | 1 +
.idea/workspace.xml | 42 ++++++++------
data/xmls/twophase.xml | 2 +-
reeps.py | 108 +++++++++++++++++++----------------
tests/one_comp_settings.txt | 1 -
tests/test_reeps.py | 5 +-
6 files changed, 91 insertions(+), 68 deletions(-)
delete mode 100644 tests/one_comp_settings.txt
diff --git a/.idea/dictionaries/Titus.xml b/.idea/dictionaries/Titus.xml
index 54115dc..7ca660c 100644
--- a/.idea/dictionaries/Titus.xml
+++ b/.idea/dictionaries/Titus.xml
@@ -7,6 +7,7 @@
equilibrateextractantkmol
+ lmsendarraypredreeps
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index 5ba0cb0..ee250e0 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -2,11 +2,11 @@
-
-
-
+
+
+
@@ -37,20 +37,17 @@
-
-
+
+
-
-
-
-
+
-
+
@@ -63,6 +60,9 @@
+
+
+
@@ -132,7 +132,7 @@
-
+
@@ -208,7 +208,14 @@
1591119253733
-
+
+ 1591130305884
+
+
+
+ 1591130305884
+
+
@@ -227,7 +234,8 @@
-
+
+
@@ -246,10 +254,10 @@
-
+
-
+
@@ -290,10 +298,10 @@
-
+
-
+
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
index cb9e012..28f9edb 100644
--- a/data/xmls/twophase.xml
+++ b/data/xmls/twophase.xml
@@ -50,7 +50,7 @@
298.14999999999998
- -4848809.807683906
+ -4704703.645715787 1117.965 0.0
diff --git a/reeps.py b/reeps.py
index f28314c..727fd23 100644
--- a/reeps.py
+++ b/reeps.py
@@ -1,4 +1,4 @@
-import time
+from datetime import datetime
import cantera as ct
import pandas as pd
import numpy as np
@@ -7,7 +7,8 @@ from scipy.optimize import minimize
import xml.etree.ElementTree as ET
import seaborn as sns
import matplotlib.pyplot as plt
-
+import shutil
+import copy
sns.set()
@@ -17,8 +18,7 @@ class REEPS:
Returns parameters for GEM
:param exp_csv_filename: (str) csv file name with experimental data
:param phases_xml_filename: (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 opt_dict: (dict) optimize info {species:{thermo_prop:guess}
:param phase_names: (list) names of phases in xml file
:param aq_solvent_name: (str) name of aqueous solvent in xml file
:param extractant_name: (str) name of extractant in xml file
@@ -34,8 +34,7 @@ class REEPS:
def __init__(self,
exp_csv_filename,
phases_xml_filename,
- x_guess,
- h_guess,
+ opt_dict,
phase_names,
aq_solvent_name,
extractant_name,
@@ -48,8 +47,7 @@ class REEPS:
):
self._exp_csv_filename = exp_csv_filename
self._phases_xml_filename = phases_xml_filename
- self._x_guess = x_guess
- self._h_guess = h_guess
+ self._opt_dict = opt_dict
self._phase_names = phase_names
self._aq_solvent_name = aq_solvent_name
self._extractant_name = extractant_name
@@ -60,6 +58,8 @@ class REEPS:
self._extractant_rho = extractant_rho
self._diluant_rho = diluant_rho
+ self._temp_xml_filename = "temp.xml"
+ shutil.copyfile(phases_xml_filename, self._temp_xml_filename)
self._phases = ct.import_phases(phases_xml_filename, phase_names)
self._exp_df = pd.read_csv(self._exp_csv_filename)
@@ -90,18 +90,11 @@ class REEPS:
self.set_in_moles(feed_vol=1)
return None
- def get_x_guess(self) -> float:
- return self._x_guess
-
- def set_x_guess(self, x_guess):
- self._x_guess = x_guess
- return None
-
- def get_h_guess(self) -> float:
- return self._h_guess
+ def get_opt_dict(self) -> dict:
+ return self._opt_dict
- def set_h_guess(self, h_guess):
- self._h_guess = h_guess
+ def set_opt_dict(self, opt_dict):
+ self._opt_dict = opt_dict
return None
def get_aq_solvent_name(self) -> str:
@@ -161,7 +154,8 @@ class REEPS:
return None
def set_in_moles(self, feed_vol):
- """:param feed_vol: (float) feed volume of mixture (g/L)"""
+ """Function that initializes mole fractions
+ :param feed_vol: (float) feed volume of mixture (g/L)"""
phases_copy = self._phases.copy()
exp_df = self._exp_df.copy()
solvent_name = self._aq_solvent_name
@@ -244,8 +238,10 @@ class REEPS:
return self._in_moles
def objective(self, x):
- h = x[0] * self._h_guess
- phases_copy = self._phases.copy()
+ """Log mean squared error between measured and predicted data
+ :param x: (list) thermo properties varied to minimize LMSE"""
+ temp_xml_filename = self._temp_xml_filename
+ phase_names = self._phase_names
aq_ind = self._aq_ind
org_ind = self._org_ind
complex_name = self._complex_name
@@ -253,18 +249,16 @@ class REEPS:
in_moles = self._in_moles
exp_df = self._exp_df
- complex_index = phases_copy[org_ind].species_index(complex_name)
- complex_species = phases_copy[org_ind].species(complex_index)
-
- new_thermo_coeffs = complex_species.thermo.coeffs
- new_thermo_coeffs[1] = h
- complex_species.thermo = ct.ConstantCp(
- complex_species.thermo.min_temp,
- complex_species.thermo.max_temp,
- complex_species.thermo.reference_pressure,
- new_thermo_coeffs)
- phases_copy[org_ind].modify_species(complex_index, complex_species)
+ x = np.array(x)
+ opt_dict = copy.deepcopy(self._opt_dict)
+ i = 0
+ for species_name in opt_dict.keys():
+ for thermo_prop in opt_dict[species_name].keys():
+ opt_dict[species_name][thermo_prop] *= x[i]
+ i += 1
+ self.update_xml(opt_dict, temp_xml_filename)
+ phases_copy = ct.import_phases(temp_xml_filename, phase_names)
mix = ct.Mixture(phases_copy)
pred = []
for row in in_moles.values:
@@ -285,30 +279,48 @@ class REEPS:
Returns estimated complex enthalpy in J/mol
:param kwargs: (dict) parameters and options for scipy.minimize
"""
- x_guess = self._x_guess
- h_guess = self._h_guess
+ opt_dict = copy.deepcopy(self._opt_dict)
+ # x_guess = []
+ i = 0
+ for species_name in opt_dict.keys():
+ for _ in opt_dict[species_name].keys():
+ # x_guess.append(opt_dict[species_name][thermo_prop])
+ i += 1
+ x_guess = np.ones(i)
res = minimize(self.objective, x_guess, **kwargs)
- pred_complex_enthalpy = res.x[0] * h_guess / 1000 # J/mol
- return pred_complex_enthalpy
+ i = 0
+ for species_name in opt_dict.keys():
+ for thermo_prop in opt_dict[species_name].keys():
+ opt_dict[species_name][thermo_prop] *= res.x[i]
+ i += 1
+ return opt_dict
def update_xml(self,
- complex_enthalpy,
- phases_xml_filename=None,
- complex_name=None):
- """updates xml file with new complex_enthalpy"""
+ info_dict,
+ phases_xml_filename=None):
+ """updates xml file with info_dict
+ :param info_dict: (dict) info in {species_names:{thermo_prop:val}}
+ :param phases_xml_filename: (str) xml filename if editing other xml
+ """
if phases_xml_filename is None:
phases_xml_filename = self._phases_xml_filename
- if complex_name is None:
- complex_name = self._complex_name
tree = ET.parse(phases_xml_filename)
root = tree.getroot()
# Update xml file
- for species in root.iter('species'):
- if species.attrib['name'] is complex_name:
- for h0 in species.iter('h0'):
- h0.text = str(complex_enthalpy)
- h0.set('updated', 'Updated at ' + time.strftime('%X'))
+ for species_name in info_dict.keys():
+ for thermo_prop in info_dict[species_name].keys():
+ for species in root.iter('species'):
+ if species.attrib['name'] == species_name:
+ for changed_prop in species.iter(thermo_prop):
+ changed_prop.text = str(
+ info_dict[species_name][thermo_prop])
+ now = datetime.now()
+ changed_prop.set('updated',
+ 'Updated at {0}:{1} {2}-{3}-{4}'
+ .format(now.hour, now.minute,
+ now.month, now.day,
+ now.year))
tree.write(phases_xml_filename)
diff --git a/tests/one_comp_settings.txt b/tests/one_comp_settings.txt
deleted file mode 100644
index 4d2182a..0000000
--- a/tests/one_comp_settings.txt
+++ /dev/null
@@ -1 +0,0 @@
-{"exp_csv_filename": "../data/csvs/exp_data.csv", "phases_xml_filename": "../data/xmls/twophase.xml", "x_guess": 0.96, "h_guess": -4856609000.0, "phase_names": ["HCl_electrolyte", "PC88A_liquid"], "aq_solvent_name": "H2O(L)", "extractant_name": "(HA)2(org)", "diluant_name": "dodecane", "complex_name": "Nd(H(A)2)3(org)", "rare_earth_ion_name": "Nd+++", "aq_solvent_rho": 1000.0, "extractant_rho": 960.0, "diluant_rho": 750.0}
\ No newline at end of file
diff --git a/tests/test_reeps.py b/tests/test_reeps.py
index bc672f0..911f1e6 100644
--- a/tests/test_reeps.py
+++ b/tests/test_reeps.py
@@ -5,8 +5,9 @@ sys.path.append('../')
from reeps import REEPS
-with open('one_comp_settings.txt') as file:
+with open('one_ree_settings.txt') as file:
testing_params = json.load(file)
+
beaker = REEPS(**testing_params)
minimizer_kwargs = {"method": 'SLSQP',
@@ -15,5 +16,7 @@ minimizer_kwargs = {"method": 'SLSQP',
"options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
est_enthalpy = beaker.fit(minimizer_kwargs)
print(est_enthalpy)
+# info_dict = {"Nd(H(A)2)3(org)": {"h0": est_enthalpy}}
+#
beaker.update_xml(est_enthalpy)
beaker.parity_plot()
From bc568a485b293e1c2606a3546148c04edcfb0ea0 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Wed, 3 Jun 2020 13:25:27 -0600
Subject: [PATCH 11/52] generalized optimization to modify different species
and thermo properties
---
tests/one_ree_settings.txt | 1 +
1 file changed, 1 insertion(+)
create mode 100644 tests/one_ree_settings.txt
diff --git a/tests/one_ree_settings.txt b/tests/one_ree_settings.txt
new file mode 100644
index 0000000..f452627
--- /dev/null
+++ b/tests/one_ree_settings.txt
@@ -0,0 +1 @@
+{"exp_csv_filename": "../data/csvs/exp_data.csv", "phases_xml_filename": "../data/xmls/twophase.xml", "opt_dict": {"Nd(H(A)2)3(org)": {"h0": -4662344.6400}}, "phase_names": ["HCl_electrolyte", "PC88A_liquid"], "aq_solvent_name": "H2O(L)", "extractant_name": "(HA)2(org)", "diluant_name": "dodecane", "complex_name": "Nd(H(A)2)3(org)", "rare_earth_ion_name": "Nd+++", "aq_solvent_rho": 1000.0, "extractant_rho": 960.0, "diluant_rho": 750.0}
\ No newline at end of file
From a8fd7169378769d21f43dbe8719d3599207f5442 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Fri, 5 Jun 2020 14:20:59 -0600
Subject: [PATCH 12/52] Allow user to change optimizer and objective function.
Also added r-squared evaluator. Changed temp file location to user temp
folder. Added a prediction dictionary to access the values predicted by
model.
---
.idea/dictionaries/Titus.xml | 5 +
.idea/workspace.xml | 90 +++++++-----
README.md | 27 +++-
data/xmls/twophase.xml | 2 +-
reeps.py | 271 ++++++++++++++++++++++++++++++-----
tests/test_reeps.py | 45 +++++-
6 files changed, 360 insertions(+), 80 deletions(-)
diff --git a/.idea/dictionaries/Titus.xml b/.idea/dictionaries/Titus.xml
index 7ca660c..b634bf6 100644
--- a/.idea/dictionaries/Titus.xml
+++ b/.idea/dictionaries/Titus.xml
@@ -2,16 +2,21 @@
coeffs
+ concdiluant
+ dispdodecaneequilibrateextractant
+ ftolkmollmse
+ maxiterndarraypredreepsscipy
+ slsqpthermo
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index ee250e0..18a656d 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -1,12 +1,12 @@
-
+
+
-
@@ -37,17 +37,17 @@
-
-
+
+
-
+
-
+
@@ -56,7 +56,7 @@
-
+
@@ -64,13 +64,13 @@
-
-
+
+
-
+
-
+
@@ -132,10 +132,10 @@
+
+
-
-
-
+
@@ -215,7 +215,14 @@
1591130305884
-
+
+ 1591209082778
+
+
+
+ 1591209082779
+
+
@@ -254,10 +261,10 @@
-
+
-
+
@@ -266,30 +273,30 @@
-
-
+
+
-
+
-
-
-
+
+
+
-
+
-
-
-
+
+
+
-
+
-
-
-
+
+
+
-
+
-
+
@@ -298,12 +305,12 @@
-
-
+
+
-
+
@@ -317,4 +324,15 @@
+
+
+
+
+ file://$PROJECT_DIR$/../../../Powell Research/CSTR-RL/ann-pso_ppo_compare_stochastic10/tester_pso_ann_v3.py
+ 9
+
+
+
+
+
\ No newline at end of file
diff --git a/README.md b/README.md
index 2aadc67..d3a7bb2 100644
--- a/README.md
+++ b/README.md
@@ -1,3 +1,26 @@
-# parameter-estimation
+# REEPS
+REEPS is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
+Extend a methodology for estimating standard thermodynamic parameters for Gibbs minimization in multiphase, multicomponent separations systems
-Extend a methodology for estimating standard thermodynamic parameters for Gibbs minimization in multiphase, multicomponent separations systems
\ No newline at end of file
+
+## Installation
+
+To install REEPS, clone the repository with the command
+
+```
+$ git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git
+```
+
+Navigate into the parameter-estimation folder with
+```
+cd parameter-estimation
+```
+and run the command below in your terminal
+```
+$ pip install -e.
+```
+### Dependencies
+REEPS uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
+
+## Usage
+Do random stuff and pray.
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
index 28f9edb..ed936a8 100644
--- a/data/xmls/twophase.xml
+++ b/data/xmls/twophase.xml
@@ -50,7 +50,7 @@
298.14999999999998
- -4704703.645715787
+ -4704703.645715787 1117.965 0.0
diff --git a/reeps.py b/reeps.py
index 727fd23..8c97159 100644
--- a/reeps.py
+++ b/reeps.py
@@ -9,6 +9,8 @@ import seaborn as sns
import matplotlib.pyplot as plt
import shutil
import copy
+from inspect import signature
+import os
sns.set()
@@ -16,6 +18,7 @@ class REEPS:
"""REEPS (Rare earth extraction parameter searcher)
Takes in experimental data
Returns parameters for GEM
+ Only good for 1 rare earth and 1 extractant
:param exp_csv_filename: (str) csv file name with experimental data
:param phases_xml_filename: (str) xml file with parameters for equilibrium calc
:param opt_dict: (dict) optimize info {species:{thermo_prop:guess}
@@ -27,8 +30,34 @@ class REEPS:
:param rare_earth_ion_name: (str) name of rare earth ion in xml file
:param aq_solvent_rho: (float) density of solvent (g/L)
:param extractant_rho: (float) density of extractant (g/L)
- :param diluant_rho: (float) density of extractant (g/L)
+ :param diluant_rho: (float) density of diluant (g/L)
If no density is given, molar volume/molecular weight is used from xml
+ :param objective_function: (function) function to compute objective
+ By default, the objective function is log mean squared error
+ of distribution ratio np.log10(re_org/re_aq)
+ Function needs to take inputs:
+ objective_function(predicted_dict, measured_df, **kwargs)
+ **kwargs is optional
+ Below is the guide for referencing predicted values
+ | To access | Use |
+ |------------------------------------- |--------------------------|
+ | predicted rare earth eq conc in aq | predicted_dict['re_aq'] |
+ | predicted rare earth eq conc in org | predicted_dict['re_org'] |
+ | predicted hydrogen ion conc in aq | predicted_dict['h'] |
+ | predicted extractant conc in org | predicted_dict['z'] |
+ | predicted rare earth distribution ratio | predicted_dict['re_d'] |
+ For measured values, use the column names in the experimental data file
+ :param optimizer: (function) function to perform optimization
+ By default, the optimizer is scipy's optimize function with
+ default_kwargs= {"method": 'SLSQP',
+ "bounds": [(1e-1, 1e1)*len(x_guess)],
+ "constraints": (),
+ "options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
+ Function needs to take inputs:
+ optimizer(objective_function, x_guess, **kwargs)
+ **kwargs is optional
+ :param temp_xml_file_path: (str) path to temporary xml file
+ default is local temp folder
"""
def __init__(self,
@@ -44,7 +73,12 @@ class REEPS:
aq_solvent_rho=None,
extractant_rho=None,
diluant_rho=None,
+ objective_function='Log-MSE',
+ optimizer='SLSQP',
+ temp_xml_file_path=None
):
+ self._built_in_obj_list = ['Log-MSE']
+ self._built_in_opt_list = ['SLSQP']
self._exp_csv_filename = exp_csv_filename
self._phases_xml_filename = phases_xml_filename
self._opt_dict = opt_dict
@@ -57,9 +91,14 @@ class REEPS:
self._aq_solvent_rho = aq_solvent_rho
self._extractant_rho = extractant_rho
self._diluant_rho = diluant_rho
-
- self._temp_xml_filename = "temp.xml"
- shutil.copyfile(phases_xml_filename, self._temp_xml_filename)
+ self._objective_function = None
+ self.set_objective_function(objective_function)
+ self._optimizer = None
+ self.set_optimizer(optimizer)
+ if temp_xml_file_path is None:
+ temp_xml_file_path = '{0}\\temp.xml'.format(os.getenv('TEMP'))
+ self._temp_xml_file_path = temp_xml_file_path
+ shutil.copyfile(phases_xml_filename, self._temp_xml_file_path)
self._phases = ct.import_phases(phases_xml_filename, phase_names)
self._exp_df = pd.read_csv(self._exp_csv_filename)
@@ -69,6 +108,27 @@ class REEPS:
self._org_ind = None
self.set_in_moles(feed_vol=1)
+ self._predicted_dict = None
+ self.update_predicted_dict()
+
+ @staticmethod
+ def log_mean_squared_error(predicted_dict, meas_df):
+ meas = meas_df['D(m)'].values
+ pred = predicted_dict['re_org'] / predicted_dict['re_aq']
+ log_pred = np.log10(pred)
+ log_meas = np.log10(meas)
+ obj = np.sum((log_pred - log_meas) ** 2)
+ return obj
+
+ @staticmethod
+ def slsqp_optimizer(objective, x_guess):
+ optimizer_kwargs = {"method": 'SLSQP',
+ "bounds": [(1e-1, 1e1) * len(x_guess)],
+ "constraints": (),
+ "options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
+ res = minimize(objective, x_guess, **optimizer_kwargs)
+ est_parameters = res.x
+ return est_parameters
def get_exp_csv_filename(self) -> str:
return self._exp_csv_filename
@@ -76,6 +136,7 @@ class REEPS:
def set_exp_csv_filename(self, exp_csv_filename):
self._exp_csv_filename = exp_csv_filename
self._exp_df = pd.read_csv(self._exp_csv_filename)
+ self.update_predicted_dict()
return None
def get_phases(self) -> list:
@@ -86,8 +147,10 @@ class REEPS:
Also runs set_in_mole to set initial moles to 1 g/L"""
self._phases_xml_filename = phases_xml_filename
self._phase_names = phase_names
+ shutil.copyfile(phases_xml_filename, self._temp_xml_file_path)
self._phases = ct.import_phases(phases_xml_filename, phase_names)
self.set_in_moles(feed_vol=1)
+ self.update_predicted_dict()
return None
def get_opt_dict(self) -> dict:
@@ -232,35 +295,72 @@ class REEPS:
]
in_moles_data.append(species_moles)
self._in_moles = pd.DataFrame(in_moles_data, columns=mixed.species_names)
+ self.update_predicted_dict()
return None
def get_in_moles(self) -> pd.DataFrame:
return self._in_moles
- def objective(self, x):
- """Log mean squared error between measured and predicted data
- :param x: (list) thermo properties varied to minimize LMSE"""
- temp_xml_filename = self._temp_xml_filename
+ def set_objective_function(self, objective_function):
+ """Set objective function. see class docstring for instructions"""
+ if not callable(objective_function) \
+ and objective_function not in self._built_in_obj_list:
+ raise Exception(
+ "objective_function must be a function "
+ "or in this strings list: {0}".format(self._built_in_obj_list))
+ if callable(objective_function):
+ if len(signature(objective_function).parameters) < 2:
+ raise Exception(
+ "objective_function must be a function "
+ "with at least 3 arguments:"
+ " f(predicted_dict, experimental_df,**kwargs)")
+ if objective_function == 'Log-MSE':
+ objective_function = self.log_mean_squared_error
+ self._objective_function = objective_function
+ return None
+
+ def get_objective_function(self):
+ return self._objective_function
+
+ def set_optimizer(self, optimizer):
+ if not callable(optimizer) \
+ and optimizer not in self._built_in_opt_list:
+ raise Exception(
+ "optimizer must be a function "
+ "or in this strings list: {0}".format(self._built_in_opt_list))
+ if callable(optimizer):
+ if len(signature(optimizer).parameters) < 2:
+ raise Exception(
+ "optimizer must be a function "
+ "with at least 2 arguments: "
+ "f(objective_func,x_guess,**kwargs)")
+ if optimizer == 'SLSQP':
+ optimizer = self.slsqp_optimizer
+ self._optimizer = optimizer
+ return None
+
+ def get_optimizer(self):
+ return self._optimizer
+
+ def update_predicted_dict(self, phases_xml_filename=None):
+ if phases_xml_filename is None:
+ phases_xml_filename = self._phases_xml_filename
phase_names = self._phase_names
aq_ind = self._aq_ind
org_ind = self._org_ind
complex_name = self._complex_name
+ extractant_name = self._extractant_name
rare_earth_ion_name = self._rare_earth_ion_name
in_moles = self._in_moles
- exp_df = self._exp_df
-
- x = np.array(x)
- opt_dict = copy.deepcopy(self._opt_dict)
- i = 0
- for species_name in opt_dict.keys():
- for thermo_prop in opt_dict[species_name].keys():
- opt_dict[species_name][thermo_prop] *= x[i]
- i += 1
- self.update_xml(opt_dict, temp_xml_filename)
- phases_copy = ct.import_phases(temp_xml_filename, phase_names)
+ phases_copy = ct.import_phases(phases_xml_filename, phase_names)
mix = ct.Mixture(phases_copy)
- pred = []
+ predicted_dict = {"re_aq": [],
+ "re_org": [],
+ "h": [],
+ "z": []
+ }
+
for row in in_moles.values:
mix.species_moles = row
mix.equilibrate('TP', log_level=0)
@@ -268,17 +368,86 @@ class REEPS:
org_ind, complex_name)]
re_aq = mix.species_moles[mix.species_index(
aq_ind, rare_earth_ion_name)]
- pred.append(np.log10(re_org / re_aq))
- pred = np.array(pred)
- meas = np.log10(exp_df['D(m)'].values)
- obj = np.sum((pred - meas) ** 2)
- return obj
+ hydrogen_ions = mix.species_moles[mix.species_index(aq_ind, 'H+')]
+ extractant = mix.species_moles[mix.species_index(
+ org_ind, extractant_name)]
+ predicted_dict['re_aq'].append(re_aq)
+ predicted_dict['re_org'].append(re_org)
+ predicted_dict['h'].append(hydrogen_ions)
+ predicted_dict['z'].append(extractant)
+ predicted_dict['re_aq'] = np.array(predicted_dict['re_aq'])
+ predicted_dict['re_org'] = np.array(predicted_dict['re_org'])
+ predicted_dict['h'] = np.array(predicted_dict['h'])
+ predicted_dict['z'] = np.array(predicted_dict['z'])
+
+ self._predicted_dict = predicted_dict
+ return None
+
+ def get_predicted_dict(self):
+ return self._predicted_dict
+
+ def _internal_objective(self, x, kwargs=None):
+ """default Log mean squared error between measured and predicted data
+ :param x: (list) thermo properties varied to minimize LMSE
+ :param kwargs: (list) arguments for objective_function
+ """
+ temp_xml_file_path = self._temp_xml_file_path
+ exp_df = self._exp_df
+ objective_function = self._objective_function
+ opt_dict = copy.deepcopy(self._opt_dict)
+ i = 0
+ for species_name in opt_dict.keys():
+ for _ in opt_dict[species_name].keys():
+ i += 1
+ x = np.array(x)
+ if i == len(x.shape):
+ xs = np.array([x])
+ vectorized_x = False
+ else:
+ vectorized_x = True
+ xs = x
+ objective_values = []
+ for x in xs:
+ i = 0
+ for species_name in opt_dict.keys():
+ for thermo_prop in opt_dict[species_name].keys():
+ opt_dict[species_name][thermo_prop] *= x[i]
+ i += 1
+ self.update_xml(opt_dict, temp_xml_file_path)
+
+ self.update_predicted_dict(temp_xml_file_path)
+ predicted_dict = self.get_predicted_dict()
+
+ if kwargs is None:
+ # noinspection PyCallingNonCallable
+ obj = objective_function(predicted_dict, exp_df)
+ else:
+ # noinspection PyCallingNonCallable
+ obj = objective_function(predicted_dict, exp_df, **kwargs)
+ objective_values.append(obj)
+ if vectorized_x:
+ objective_values = np.array(objective_values)
+ else:
+ objective_values = objective_values[0]
+ return objective_values
- def fit(self, kwargs) -> float:
- """Fits experimental to modeled data by estimating complex reference enthalpy
+ def fit(self, objective_function=None, optimizer=None, objective_kwargs=None, optimizer_kwargs=None) -> dict:
+ """Fits experimental to modeled data by minimizing objective function
Returns estimated complex enthalpy in J/mol
- :param kwargs: (dict) parameters and options for scipy.minimize
+ :param objective_function: (function) function to compute objective
+ :param optimizer: (function) function to perform optimization
+ :param optimizer_kwargs: (dict) arguments for optimizer
+ :param objective_kwargs: (dict) arguments for objective function
"""
+ if objective_function is not None:
+ self.set_objective_function(objective_function)
+ if optimizer is not None:
+ self.set_optimizer(optimizer)
+
+ def objective(x):
+ return self._internal_objective(x, objective_kwargs)
+
+ optimizer = self._optimizer
opt_dict = copy.deepcopy(self._opt_dict)
# x_guess = []
i = 0
@@ -287,12 +456,20 @@ class REEPS:
# x_guess.append(opt_dict[species_name][thermo_prop])
i += 1
x_guess = np.ones(i)
- res = minimize(self.objective, x_guess, **kwargs)
+
+ if optimizer_kwargs is None:
+ # noinspection PyCallingNonCallable
+ est_parameters = optimizer(objective, x_guess)
+ else:
+ # noinspection PyCallingNonCallable
+ est_parameters = optimizer(objective, x_guess, **optimizer_kwargs)
+
i = 0
for species_name in opt_dict.keys():
for thermo_prop in opt_dict[species_name].keys():
- opt_dict[species_name][thermo_prop] *= res.x[i]
+ opt_dict[species_name][thermo_prop] *= est_parameters[i]
i += 1
+ self.update_predicted_dict()
return opt_dict
def update_xml(self,
@@ -323,8 +500,11 @@ class REEPS:
now.year))
tree.write(phases_xml_filename)
+ if phases_xml_filename == self._phases_xml_filename:
+ self.set_phases(self._phases_xml_filename, self._phase_names)
+ return None
- def parity_plot(self):
+ def parity_plot(self, species='re_aq'):
"""Parity plot between measured and predicted rare earth composition"""
phases_copy = self._phases.copy()
mix = ct.Mixture(phases_copy)
@@ -345,8 +525,31 @@ class REEPS:
max_data = np.max([pred, meas])
min_max_data = np.array([min_data, max_data])
fig, ax = plt.subplots()
- sns.scatterplot(meas, pred, color="r")
- sns.lineplot(min_max_data, min_max_data, color="b")
- ax.set(xlabel='Measured X equilibrium', ylabel='Predicted X equilibrium')
+ sns.scatterplot(meas, pred, color="r",
+ label="Rare earth equilibrium concentration (mol/L)")
+ sns.lineplot(min_max_data, min_max_data, color="b", label="")
+ ax.set(xlabel='Measured', ylabel='Predicted')
plt.show()
return None
+
+ def r_squared(self):
+ """r-squared value comparing measured and predicted rare earth composition"""
+ phases_copy = self._phases.copy()
+ mix = ct.Mixture(phases_copy)
+ aq_ind = self._aq_ind
+ exp_df = self._exp_df
+ in_moles = self._in_moles
+ rare_earth_ion_name = self._rare_earth_ion_name
+ pred = []
+ for row in in_moles.values:
+ mix.species_moles = row
+ mix.equilibrate('TP', log_level=0)
+ re_aq = mix.species_moles[mix.species_index(
+ aq_ind, rare_earth_ion_name)]
+ pred.append(re_aq)
+ predicted_y = np.array(pred)
+ actual_y = exp_df['REeq(m)'].values
+ num = sum((actual_y - predicted_y) ** 2)
+ den = sum((actual_y - np.mean(actual_y)) ** 2)
+ r_2 = (1 - num / den)
+ return r_2
diff --git a/tests/test_reeps.py b/tests/test_reeps.py
index 911f1e6..da361cd 100644
--- a/tests/test_reeps.py
+++ b/tests/test_reeps.py
@@ -1,22 +1,53 @@
import json
+import numpy as np
+import pyswarms as ps
import sys
-
sys.path.append('../')
from reeps import REEPS
-
with open('one_ree_settings.txt') as file:
testing_params = json.load(file)
beaker = REEPS(**testing_params)
+
+# def new_obj(predicted_dict, meas_df, epsilon):
+# meas_cols = list(meas_df)
+# pred_keys = list(predicted_dict.keys())
+# meas = meas_df[meas_cols[2]]
+# pred = (predicted_dict['re_org'] + epsilon) / (predicted_dict['re_aq'] + epsilon)
+# log_pred = np.log10(pred)
+# log_meas = np.log10(meas)
+# obj = np.sum((log_pred - log_meas) ** 2)
+# return obj
+# #
+# #
+# # def new_obj(ping):
+# # print(ping)
+# beaker.set_objective_function(new_obj)
+# objective_kwargs = {"epsilon": 1e-14}
+# beaker.set
+# noinspection PyUnusedLocal
+def optimizer(func, x_guess):
+ lb = np.array([1e-1])
+ ub = np.array([1e1])
+ bounds = (lb, ub)
+ options = {'c1': 1e-3, 'c2': 1e-3, 'w': 0.9}
+ mini_optimizer = ps.single.global_best.GlobalBestPSO(n_particles=100, dimensions=1,
+ options=options, bounds=bounds)
+ f_opt, x_opt = mini_optimizer.optimize(func, iters=100)
+
+ return x_opt
+
+
minimizer_kwargs = {"method": 'SLSQP',
"bounds": [(1e-1, 1e1)],
"constraints": (),
"options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
-est_enthalpy = beaker.fit(minimizer_kwargs)
+# est_enthalpy = beaker.fit(optimizer=optimizer)
+est_enthalpy = beaker.fit()
print(est_enthalpy)
-# info_dict = {"Nd(H(A)2)3(org)": {"h0": est_enthalpy}}
-#
-beaker.update_xml(est_enthalpy)
-beaker.parity_plot()
+
+# beaker.update_xml(est_enthalpy)
+# beaker.parity_plot()
+# print(beaker.r_squared())
From 07d6a0ac3c65757475045cb93806b4a496619c12 Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Fri, 5 Jun 2020 14:22:19 -0600
Subject: [PATCH 13/52] added docs
---
.../1_getting_started-checkpoint.ipynb | 6 +
docs/Examples/1_getting_started.ipynb | 533 ++++++++++++++++++
2 files changed, 539 insertions(+)
create mode 100644 docs/Examples/.ipynb_checkpoints/1_getting_started-checkpoint.ipynb
create mode 100644 docs/Examples/1_getting_started.ipynb
diff --git a/docs/Examples/.ipynb_checkpoints/1_getting_started-checkpoint.ipynb b/docs/Examples/.ipynb_checkpoints/1_getting_started-checkpoint.ipynb
new file mode 100644
index 0000000..7fec515
--- /dev/null
+++ b/docs/Examples/.ipynb_checkpoints/1_getting_started-checkpoint.ipynb
@@ -0,0 +1,6 @@
+{
+ "cells": [],
+ "metadata": {},
+ "nbformat": 4,
+ "nbformat_minor": 4
+}
diff --git a/docs/Examples/1_getting_started.ipynb b/docs/Examples/1_getting_started.ipynb
new file mode 100644
index 0000000..6f93a81
--- /dev/null
+++ b/docs/Examples/1_getting_started.ipynb
@@ -0,0 +1,533 @@
+{
+ "cells": [
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "# REEPS Tutorial - Getting started\n",
+ "## Introduction\n",
+ "In this notebook, you will learn how to use REEPS to fit thermodynamic parameters to experimental data and explore how well the parameters fit.\n",
+ "## Installation\n",
+ "In your terminal run \n",
+ "```$ git clone https://xgitlab.cels.anl.gov/summer-2020/parameter-estimation.git``` \n",
+ "Navigate into the folder with \n",
+ "```$ cd parameter-estimation``` \n",
+ "And run \n",
+ "```pip install -e.``` \n",
+ "\n"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Import and instantiate REEPS"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "First, you will need to import the package and instantiate REEPS with a few parameters."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 1,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "import sys # Navigating to reeps.py since not a package yet\n",
+ "sys.path.append('../../')\n",
+ "from reeps import REEPS\n",
+ "searcher_parameters = {'exp_csv_filename': '../../data/csvs/exp_data.csv',\n",
+ " 'phases_xml_filename': '../../data/xmls/twophase.xml',\n",
+ " 'opt_dict': {'Nd(H(A)2)3(org)': {'h0': -4662344.64}},\n",
+ " 'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],\n",
+ " 'aq_solvent_name': 'H2O(L)',\n",
+ " 'extractant_name': '(HA)2(org)',\n",
+ " 'diluant_name': 'dodecane',\n",
+ " 'complex_name': 'Nd(H(A)2)3(org)',\n",
+ " 'rare_earth_ion_name': 'Nd+++',\n",
+ " 'aq_solvent_rho': 1000.0,\n",
+ " 'extractant_rho': 960.0,\n",
+ " 'diluant_rho': 750.0}\n",
+ "searcher = REEPS(**searcher_parameters)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "### Parameters explanation "
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "#### exp_csv_filename"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "exp_csv_filename is the file name for the csv containing experimental data. \n",
+ "Let us explore the format of this file with pandas"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 2,
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "text/html": [
+ "
\n",
+ "\n",
+ "
\n",
+ " \n",
+ "
\n",
+ "
\n",
+ "
HI(m)
\n",
+ "
REeq(m)
\n",
+ "
D(m)
\n",
+ "
ZI(m)
\n",
+ "
Zeq
\n",
+ "
Heq
\n",
+ "
REI
\n",
+ "
\n",
+ " \n",
+ " \n",
+ "
\n",
+ "
0
\n",
+ "
0.01
\n",
+ "
0.0239
\n",
+ "
1.0921
\n",
+ "
1
\n",
+ "
0.921696
\n",
+ "
0.088304
\n",
+ "
0.050001
\n",
+ "
\n",
+ "
\n",
+ "
1
\n",
+ "
0.01
\n",
+ "
0.0683
\n",
+ "
0.4641
\n",
+ "
1
\n",
+ "
0.904906
\n",
+ "
0.105094
\n",
+ "
0.099998
\n",
+ "
\n",
+ "
\n",
+ "
2
\n",
+ "
0.01
\n",
+ "
0.1170
\n",
+ "
0.2821
\n",
+ "
1
\n",
+ "
0.900983
\n",
+ "
0.109017
\n",
+ "
0.150006
\n",
+ "
\n",
+ "
\n",
+ "
3
\n",
+ "
0.01
\n",
+ "
0.1680
\n",
+ "
0.1905
\n",
+ "
1
\n",
+ "
0.903988
\n",
+ "
0.106012
\n",
+ "
0.200004
\n",
+ "
\n",
+ "
\n",
+ "
4
\n",
+ "
0.01
\n",
+ "
0.2637
\n",
+ "
0.1377
\n",
+ "
1
\n",
+ "
0.891066
\n",
+ "
0.118934
\n",
+ "
0.300011
\n",
+ "
\n",
+ " \n",
+ "
\n",
+ "
"
+ ],
+ "text/plain": [
+ " HI(m) REeq(m) D(m) ZI(m) Zeq Heq REI\n",
+ "0 0.01 0.0239 1.0921 1 0.921696 0.088304 0.050001\n",
+ "1 0.01 0.0683 0.4641 1 0.904906 0.105094 0.099998\n",
+ "2 0.01 0.1170 0.2821 1 0.900983 0.109017 0.150006\n",
+ "3 0.01 0.1680 0.1905 1 0.903988 0.106012 0.200004\n",
+ "4 0.01 0.2637 0.1377 1 0.891066 0.118934 0.300011"
+ ]
+ },
+ "execution_count": 2,
+ "metadata": {},
+ "output_type": "execute_result"
+ }
+ ],
+ "source": [
+ "import pandas as pd\n",
+ "exp_df = pd.read_csv(searcher_parameters['exp_csv_filename'])\n",
+ "exp_df"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "The rows are for experiments, and the columns are for the measured quantaties. \n",
+ "REEPS is looking for the ordering of these columns so it is important your experimental file has this ordering. Column names do not matter. \n",
+ "Below is a table explaining the meaning of the column headers"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "| Column | Meaning |\n",
+ "|---------|-----------------------------------------------------------------------------------------|\n",
+ "| HI(m) | Initial Concentration of H+ ions (mol/L) |\n",
+ "| REeq(m) | Equilibrium concentration of Rare Earth ions (mol/L) |\n",
+ "| D(m) | Equilibrium Ratio between amount of rare earth elements in organic to amount in aqueous |\n",
+ "| ZI(m) | Initial concentration of extractant (mol/L) |\n",
+ "| Zeq | Equilibrium concentration of extractant (mol/L) |\n",
+ "| Heq | Equilibrium concentration of H+ ions (mol/L) |\n",
+ "| REI | Initial concentration of rare earth ions (mol/L) |"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "#### phases_xml_filename"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "This is the xml file containing information to be loaded into Cantera, the thermodynamic modeling package. \n",
+ "Please see parameter-estimation/data/xmls for file examples. \n",
+ "We can explore what has been loaded."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 3,
+ "metadata": {
+ "scrolled": true
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "[, ]\n"
+ ]
+ }
+ ],
+ "source": [
+ "print(searcher.get_phases())"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "It is a list of two Cantera solutions so we will dig in a little further and see what species these solutions contain."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 4,
+ "metadata": {
+ "scrolled": true
+ },
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "HCl_electrolyte\n",
+ "['H2O(L)', 'H+', 'OH-', 'Cl-', 'Nd+++']\n",
+ "PC88A_liquid\n",
+ "['(HA)2(org)', 'dodecane', 'Nd(H(A)2)3(org)']\n"
+ ]
+ }
+ ],
+ "source": [
+ "for phase in searcher.get_phases():\n",
+ " print(phase.name)\n",
+ " print(phase.species_names)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "You can explore Cantera solutions further by visiting https://cantera.org/ and seeing Cantera's documentation."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "#### opt_dict"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "This is a dictionary that contains the information about what species and what thermodynamic properties are to be modified. \n",
+ "The number after the thermodynamic property is the initial guess for the optimizer. \n",
+ "In this example, we chose to optimize the standard enthalpy (h0) of the neodymium-PC88A complex ('Nd(H(A)2)3(org)') and give it an initial guess of -4662344.64. Thus, \n",
+ "```python \n",
+ "opt_dict={'Nd(H(A)2)3(org)': {'h0': -4662344.64}}```"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "Say we wanted to also modify the extractant ('(HA)2(org)'), but this time change both the standard enthalpy (h0) and the molar volume (molarVolume), then the dictionary would be\n",
+ "```python \n",
+ "opt_dict={'Nd(H(A)2)3(org)': {'h0': -4662344.64, 'molarVolume':1.01},\n",
+ " '(HA)2(org)': {'h0': -4662344.64, 'molarVolume':1.01}}```"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "#### phase_names"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "This a list of the phase names in the xml file and can be found in the field phase id."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "#### Names and rhos"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "| Parameter | Meaning | Example value |\n",
+ "|---------------------|----------------------------------------------|-------------------|\n",
+ "| aq_solvent_name | Name of solvent in aqueous phase | 'H2O(L)' |\n",
+ "| extractant_name | Name of extractant in organic phase | '(HA)2(org)' |\n",
+ "| diluant_name | Name of diluant in organic phase | 'dodecane' |\n",
+ "| complex_name | Name of rare earth complex in organic phase | 'Nd(H(A)2)3(org)' |\n",
+ "| rare_earth_ion_name | Name of rare earth ion name in aqueous phase | 'Nd+++' |\n",
+ "| rhos | Density of species (g/L) | 1000 for 'H2O(L)' |"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "For the variables containing \"rho\", these parameters can be left \"None\", and molecular weight and molar volume will be used to calculate density. However, molar volume values may be wrong and mess up calculations so it is recommended to find density values and replace the default values."
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Fitting thermodynamic properties to data"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "Now that the thermodynamic properties have been set, we now need to set up the optimizer. The default optimizer is from scipy.optimize.minimize with the arguments below."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 5,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "minimizer_kwargs = {\"method\": 'SLSQP',\n",
+ " \"bounds\": [(1e-1, 1e1)],\n",
+ " \"constraints\": (),\n",
+ " \"options\": {'disp': True, \n",
+ " 'maxiter': 1000, \n",
+ " 'ftol': 1e-6}}"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "With the minimizer arguments defined, we can perform our fit. \n",
+ "This minimizes the log mean squared error between the predicted and experimental Distribution ratio (D)."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 6,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "Optimization terminated successfully. (Exit mode 0)\n",
+ " Current function value: 0.025193550841886146\n",
+ " Iterations: 5\n",
+ " Function evaluations: 19\n",
+ " Gradient evaluations: 5\n",
+ "{'Nd(H(A)2)3(org)': {'h0': -4704703.645715787}}\n"
+ ]
+ }
+ ],
+ "source": [
+ "est_enthalpy = searcher.fit()\n",
+ "print(est_enthalpy)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "We can see that the fit function returns an identical structure to opt_dict"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Updating the xml"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "Now we have our new values, let us write them to our original xml to replace the old values"
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 7,
+ "metadata": {},
+ "outputs": [],
+ "source": [
+ "searcher.update_xml(est_enthalpy)"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "## Visualization and analysis"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "We can also see how well this new xml data fits to the experimental data with a parity plot."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 8,
+ "metadata": {},
+ "outputs": [
+ {
+ "data": {
+ "image/png": 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\n",
+ "text/plain": [
+ ""
+ ]
+ },
+ "metadata": {},
+ "output_type": "display_data"
+ }
+ ],
+ "source": [
+ "searcher.parity_plot()"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "We can also find what the r-squared value is. The closer to 1, the better the prediction model."
+ ]
+ },
+ {
+ "cell_type": "code",
+ "execution_count": 9,
+ "metadata": {},
+ "outputs": [
+ {
+ "name": "stdout",
+ "output_type": "stream",
+ "text": [
+ "0.997071413389365\n"
+ ]
+ }
+ ],
+ "source": [
+ "print(searcher.r_squared())"
+ ]
+ },
+ {
+ "cell_type": "markdown",
+ "metadata": {},
+ "source": [
+ "Yay! Good job! That is an amazing fit."
+ ]
+ }
+ ],
+ "metadata": {
+ "kernelspec": {
+ "display_name": "Python 3",
+ "language": "python",
+ "name": "python3"
+ },
+ "language_info": {
+ "codemirror_mode": {
+ "name": "ipython",
+ "version": 3
+ },
+ "file_extension": ".py",
+ "mimetype": "text/x-python",
+ "name": "python",
+ "nbconvert_exporter": "python",
+ "pygments_lexer": "ipython3",
+ "version": "3.7.7"
+ }
+ },
+ "nbformat": 4,
+ "nbformat_minor": 4
+}
From a0e8bdb9fd1424db4a9e8b0afd7f9f695dda768c Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Mon, 8 Jun 2020 11:02:04 -0600
Subject: [PATCH 14/52] Added r-squared printout to parity plot. Fixed default
optimizer to detect number of dimensions and update bounds to match.
---
.idea/dictionaries/Titus.xml | 2 +
.idea/workspace.xml | 89 +++++++++++++++------------
README.md | 12 +++-
data/xmls/twophase.xml | 2 +-
docs/Examples/1_getting_started.ipynb | 28 ++++-----
reeps.py | 41 ++++++++----
6 files changed, 107 insertions(+), 67 deletions(-)
diff --git a/.idea/dictionaries/Titus.xml b/.idea/dictionaries/Titus.xml
index b634bf6..618a4d8 100644
--- a/.idea/dictionaries/Titus.xml
+++ b/.idea/dictionaries/Titus.xml
@@ -3,6 +3,7 @@
coeffsconc
+ csvsdiluantdispdodecane
@@ -18,6 +19,7 @@
scipyslsqpthermo
+ xmls
\ No newline at end of file
diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index 18a656d..afc0287 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -1,13 +1,13 @@
-
+
+
-
@@ -37,17 +37,20 @@
-
-
+
+
+
+
+
-
+
@@ -56,7 +59,7 @@
-
+
@@ -64,11 +67,11 @@
-
-
+
+
-
+
@@ -77,21 +80,18 @@
-
+
-
-
-
-
-
+
+
-
+
-
+
@@ -102,6 +102,9 @@
+
+
+
@@ -132,11 +135,11 @@
-
-
-
-
-
+
+
+
+
+
@@ -222,7 +225,14 @@
1591209082779
-
+
+ 1591388459379
+
+
+
+ 1591388459379
+
+
@@ -242,7 +252,8 @@
-
+
+
@@ -261,10 +272,11 @@
-
-
+
+
+
@@ -273,30 +285,30 @@
-
+
-
-
+
+
-
-
+
+
-
-
+
+
-
+
@@ -305,12 +317,12 @@
-
+
-
+
@@ -319,10 +331,11 @@
-
-
+
+
+
diff --git a/README.md b/README.md
index d3a7bb2..c83f743 100644
--- a/README.md
+++ b/README.md
@@ -1,5 +1,5 @@
# REEPS
-REEPS is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
+REEPS (Rare Earth Element Parameter Searcher) is a toolkit for estimating standard thermodynamic parameters for Gibbs minimization.
Extend a methodology for estimating standard thermodynamic parameters for Gibbs minimization in multiphase, multicomponent separations systems
@@ -23,4 +23,12 @@ $ pip install -e.
REEPS uses packages: cantera (https://cantera.org/), pandas, numpy, scipy, xml, seaborn, and matplotlib
## Usage
-Do random stuff and pray.
+Check out examples in docs/examples
+```python
+from reeps import REEPS
+searcher = REEPS(**REEPS_parameters_dictionary)
+optimized_parameter_dictionary = searcher.fit()
+searcher.update_xml(optimized_parameter_dictionary)
+searcher.parity_plot()
+print(seacher.r_squared())
+```
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
index ed936a8..337bd4a 100644
--- a/data/xmls/twophase.xml
+++ b/data/xmls/twophase.xml
@@ -50,7 +50,7 @@
298.14999999999998
- -4704703.645715787
+ -4704699.156668724 1117.965 0.0
diff --git a/docs/Examples/1_getting_started.ipynb b/docs/Examples/1_getting_started.ipynb
index 6f93a81..f04f220 100644
--- a/docs/Examples/1_getting_started.ipynb
+++ b/docs/Examples/1_getting_started.ipynb
@@ -42,7 +42,7 @@
"from reeps import REEPS\n",
"searcher_parameters = {'exp_csv_filename': '../../data/csvs/exp_data.csv',\n",
" 'phases_xml_filename': '../../data/xmls/twophase.xml',\n",
- " 'opt_dict': {'Nd(H(A)2)3(org)': {'h0': -4662344.64}},\n",
+ " 'opt_dict': {'Nd(H(A)2)3(org)': {'h0': -4.7e6}},\n",
" 'phase_names': ['HCl_electrolyte', 'PC88A_liquid'],\n",
" 'aq_solvent_name': 'H2O(L)',\n",
" 'extractant_name': '(HA)2(org)',\n",
@@ -238,7 +238,7 @@
"name": "stdout",
"output_type": "stream",
"text": [
- "[, ]\n"
+ "[, ]\n"
]
}
],
@@ -297,9 +297,9 @@
"source": [
"This is a dictionary that contains the information about what species and what thermodynamic properties are to be modified. \n",
"The number after the thermodynamic property is the initial guess for the optimizer. \n",
- "In this example, we chose to optimize the standard enthalpy (h0) of the neodymium-PC88A complex ('Nd(H(A)2)3(org)') and give it an initial guess of -4662344.64. Thus, \n",
+ "In this example, we chose to optimize the standard enthalpy (h0) of the neodymium-PC88A complex ('Nd(H(A)2)3(org)') and give it an initial guess of -4.7e6. Thus, \n",
"```python \n",
- "opt_dict={'Nd(H(A)2)3(org)': {'h0': -4662344.64}}```"
+ "opt_dict={'Nd(H(A)2)3(org)': {'h0': -4.7e6}}```"
]
},
{
@@ -308,8 +308,8 @@
"source": [
"Say we wanted to also modify the extractant ('(HA)2(org)'), but this time change both the standard enthalpy (h0) and the molar volume (molarVolume), then the dictionary would be\n",
"```python \n",
- "opt_dict={'Nd(H(A)2)3(org)': {'h0': -4662344.64, 'molarVolume':1.01},\n",
- " '(HA)2(org)': {'h0': -4662344.64, 'molarVolume':1.01}}```"
+ "opt_dict={'Nd(H(A)2)3(org)': {'h0': -4.7e6, 'molarVolume':1.01},\n",
+ " '(HA)2(org)': {'h0': -4.7e6, 'molarVolume':1.01}}```"
]
},
{
@@ -365,7 +365,7 @@
"cell_type": "markdown",
"metadata": {},
"source": [
- "Now that the thermodynamic properties have been set, we now need to set up the optimizer. The default optimizer is from scipy.optimize.minimize with the arguments below."
+ "Now that the thermodynamic properties have been set, we now need to set up the optimizer. The default optimizer is from scipy.optimize.minimize with the arguments below. The optimizer optimizes a value multiplied by the initial guess. Say $x$ is the variable controlled by the minimizer, the value that is entering the objective function is $x\\times\\mathrm{Guess\\,value}$. So for our case, the values tested are $(4.6\\times 10^6)x$. This is more important for bounds and constraints."
]
},
{
@@ -400,11 +400,11 @@
"output_type": "stream",
"text": [
"Optimization terminated successfully. (Exit mode 0)\n",
- " Current function value: 0.025193550841886146\n",
- " Iterations: 5\n",
- " Function evaluations: 19\n",
- " Gradient evaluations: 5\n",
- "{'Nd(H(A)2)3(org)': {'h0': -4704703.645715787}}\n"
+ " Current function value: 0.025193288852542232\n",
+ " Iterations: 4\n",
+ " Function evaluations: 16\n",
+ " Gradient evaluations: 4\n",
+ "{'Nd(H(A)2)3(org)': {'h0': -4704699.156668724}}\n"
]
}
],
@@ -464,7 +464,7 @@
"outputs": [
{
"data": {
- "image/png": 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iCxZ8XeS6jzvXSZPe5eWXX71v89iH+d1/XLTasiQlpRe6Tq7eQPi+i2z7Iw6XUhqGdKlNYH0fShluP7G/PQ4OKry8XAtcLlcUhTAYlLwH13eeSZSQIiFESeTlVZ6goA7s2bOLoKAOT2y/0dEnqVChglW+Q3HmShph22KIT86idQNfBnWuhZurU16Ly7vuZuCutdiJqlxRWClrP/ssLnvJEyRXcymJVxTZOj3rd5/j10NX8SznTGi3OjSokff+iItym+jJk/M1pnH21j62Fpf3I1cUQghRghw7d4OV22NJvaWjc3M/+rWvQSmnf7QCfEItLh+EWQtFeHg4ixYtQq/XExoaypAh+d8a3rlzJ1988QWKouDn58fs2bNxc3Nj48aNzJ07Fy+vvArboUMHxo4d+8jxKIoinYQJYUdK0g2T9KzbfPfzGf44mUDF8mWYOLQB/pXubaV1p8Xl3VcU5mhxWVxmu/WUkJDACy+8wIYNG3BycmLQoEHMmzcPf/+8+4gZGRl069aN9evX4+Pjw+eff056ejrvv/8+H3zwAU2bNqVHjx4Pte/73Xq6cSOeUqVcKFOmnE0UC3u5TWEveYLk+rgpikJm5i1ycrIoX76CWfdVEK22LImJt/jzVALf7jxDtk7Ps09X5dmnq+Gouf/bCXd6hbi7xWWuGZ9RWOzW0759+wgMDDS9JRkcHExERARvvvkmALm5uUybNg0fHx8AAgICCA8PB+D48eNcvHiRxYsXExAQwJQpU3Bze7T20R4eWlJTk8jISCt6ZSvg4GAfw2baS54guZqDRuOEh4e26BXNJCk1m89/PMaxc8lUr1COl7rXwU9b8B9kyGtEg3veM4mS0uLSbIUiMTERrfbvA+Tt7c2xY8dM0x4eHnTp0gWAnJwclixZwtChed1MaLVaRowYQbNmzZg3bx4zZ85k7ty5jxSPWq2x2FmFORSn2Z0tsJc8QXK1JUZFYdfhq6zffR6D0cigzrV4prlfsd8cL2ktLs1WKIxG4z09bt7vlk96ejpvvPEGderUoW/fvgAsWPB3H0AjR440FZTiKuwSypZotWUtHcITYS95guRqCy4npPPlD0c5dSGFJrW0vDGwMb5eZSwd1iMxW6Hw9fXlwIEDpumkpKR8HYZB3lXHyy+/TGBgIJMmTQLyCsf69esZPnw4kFdgiup75273e0Zha2z9jOwOe8kTJFdrpzfkdb+x5fcLODuqGdG9Ln061eLGjYwSn2tRzyjM1tdT69atiYqKIiUlhezsbCIjIwkKCjItNxgMvPbaa4SEhDB58mTT1YaLiwtLly7l6NGjAKxevfqBryiEEOJJuhB/iw9WHGDDnvM0qaXlw5GtaNuogk00nAEzXlH4+PgwduxYhg0bRm5uLgMGDKBRo0aMGjWKMWPGcP36dU6dOoXBYGD79ryO0Ro0aMCsWbP47LPPmD59Ojk5OVSrVo05c+7to14IISxNl2tg894LbP8rjnJlnHizX0Oa1bbcw3NzsZs3s22NLV6634+95AmSq7WJvpTKim0xJKZlE9S4Is91rIlLqfydQFpLnvJmthBCPEZZObl8/+tZ9hyNx9u9NO++0JS6VT0sHZZZSaEQQohiOnQ6iVWRsdzKvE23VlXo3bY6zo4P1tjGGkmhEEKIItzM0LFmx2kOxCZR2duV/xvQiGq+945qaKukUAghRAEUReH349dZ98sZdLlG+gXVoFurKmjU9jU4qBQKIYS4j6S0bFZGxHDyYiq1/NwYHlKHClb+4tzDkkIhhBD/YDQq7DxwmQ2/nUelUvFi19p0aFoJBxt5J+JhSKEQQoj/uZKUwfKtMVyIv0Wjml4MCw7As1wpS4dlcVIohBB2L1dv5Keoi/wUdYnSzhpe6VWPVnV9bObN6kclhUIIYdfOXr3J8q3RxCdnEVjfhxc616Ksi2VGkiuppFAIIexSzm09G3af5+eDV/Ao58zbAxvTqKaXpcMqkaRQCCHszonzyayIiCXlVg4dm1Wif/ualHaWP4cFkW9GCGE3MrJz+W7nGaJOXqeClwsTXmxGLT93S4dV4kmhEELYPEVR2B+TyJodp8nK0dOjdTV6tq6Ko8b2u994HKRQCCFsWsqtHFZHnubI2RtU8y3LuEF1qextH6NgPi5SKIQQNsmoKOw5co0fdp3FYFB4rqM/XZ7yQ+1gX91vPA5SKIQQNud6ShZh22I4fTmNulU9CO0WgLeHi6XDslpSKIQQNkNvMLL9rzg2772Io8aB4SF1aGdDQ5JaihQKIYRNuHQ9neXboolLyKB5bS1DutbG3dXZ0mHZBCkUQgirdjvXwObfL7D9z8uUdXFkdJ8GtKjjbemwbIoUCiGE1YqNSyVsWwwJqdm0bVSB5zv5U+aucavFo5NCIYSwOlk5en7cdZZdR66hdS/FuEFNqFfN09Jh2SwpFEIIq3L4TBKrtsdyM/M2XZ+qTN92NXB2khfnzEkKhRDCKtzMvM23O06zPyYRP20Z3urfiOoV7GfcakuSQiGEKNEURWHfieus/fkMulwDfdtVJySwqt2NW21JUiiEECXWjbRsVm6P5cSFFPwr5Y1bXbG8fY5bbUlSKIQQJY7RqPDzwSts2HMeVDCkS206NrPvcastSQqFEKJEuXojk7Ct0Zy7douGNfLGrfZyk3GrLUkKhRCiRNAbjPwUdYn/7rtIaWcNo3rUI7C+jFtdEkihEEJY3LlrNwnbFsPVpExa1csbt7pcGRm3uqQwa6EIDw9n0aJF6PV6QkNDGTJkSL7lO3fu5IsvvkBRFPz8/Jg9ezZubm5cu3aNd999l+TkZKpXr86nn35KmTLyAEsIW6O7bWDDnvPsPHAZ97LOjBnQiCb+5S0dlriL2dqXJSQkMH/+fL799ls2bdrEunXrOHv2rGl5RkYG06dPZ8mSJWzZsoWAgAC++OILAGbMmMHgwYOJiIigQYMGLFy40FxhCiEs5OSFFKYs+5MdBy7ToWklPhzZSopECWW2QrFv3z4CAwNxd3fHxcWF4OBgIiIiTMtzc3OZNm0aPj4+AAQEBBAfH09ubi779+8nODgYgH79+uXbTghh3TKyc/ls7SHmrjuCWu3AhCHNGBocQGlnuRNeUpntyCQmJqLVak3T3t7eHDt2zDTt4eFBly5dAMjJyWHJkiUMHTqU1NRUXF1d0WjyQtNqtSQkJJgrTCHEE6IoCgdik1iz4zQZ2bk8+3RVerWpJuNWWwGzFQqj0ZivtYKiKPdtvZCens4bb7xBnTp16Nu3LwkJCfes96CtHry87GM8XK22rKVDeCLsJU+w3VyTb2bz1YZj/HHiOjX93Pjg1dbUqORm6bCeCFs4pmYrFL6+vhw4cMA0nZSUhLd3/j7iExMTefnllwkMDGTSpEkAeHp6kp6ejsFgQK1W33e7oiQnZ2A0Ko+eRAmm1ZYlKSnd0mGYnb3kCbaZq6Io7Dl6je9/PYfeYGRgx5p0faoyvj5uNpfr/VjLMXVwUBV6gm22ZxStW7cmKiqKlJQUsrOziYyMJCgoyLTcYDDw2muvERISwuTJk01XDY6OjrRo0YKtW7cCsGnTpnzbCSGsQ0JqFp98d5gVEbFU9XFl5oiWhLSqitpB+miyNma7ovDx8WHs2LEMGzaM3NxcBgwYQKNGjRg1ahRjxozh+vXrnDp1CoPBwPbt2wFo0KABs2bNYtq0aUyYMIFFixZRoUIF5s2bZ64whRCPmcFoJHL/ZTb9dgGNWkVotwDaNa4o3W9YMZWiKDZ3j0ZuPdkOe8kTbCPXuIR0lm+L4dL1dJrWKs+LXQPwKHvvuNW2kGtxWEueRd16kvZoQohHlqs3sOX3i2z7Iw7X0hpe79OAFgFa6X7DRkihEEI8ktOX0wjbFsP1lCzaNPTl+U61cC0t41bbEikUQoiHkq3T8+Ouc/x6+Crl3UrxzvONaVDdy9JhCTOQQiGEeGBHz95g5fZY0tJ1dGlRmb5B1SnlJH9ObJUcWSFEsd3Kus13O8/w56kEKpUvw+g+DahpJy/O2TMpFEKIIimKwh+nEvhu5xmydXp6t63Os0/LuNX2QgqFEKJQyTdzWLk9luPnk6lZsRzDQ+pQSWsf3eSIPFIohBD3ZVQUfj10lR93n0NRFF7oXIvOzf1wcJAmr/ZGCoUQ4h7XbmQSti2Gs1dvUr+6J6HBAZR3L23psISFSKEQQpjoDUa2/XGJ8H0XcXZU8/KzdWndwFdenLNzUiiEEABciL/F8q3RXEnK5Kk63gzuUhs3GbdaIIVCCLunyzWw6bfzRO6/jFsZJ97q35CmtbRFbyjshhQKIezYqYsprIiIISkth/ZNKjKwgz8upeTPgshPfiKEsEOZObms++Use4/F4+1RmvGDmxJQxcPSYYkSSgqFEHbmYGwiqyNPk56VS0hgFXq3qY6To4xbLQomhUIIO5GWoWNN5GkOnk6iircrbw9sTFVf6x/PWZifFAohbJyiKOw9Fs+6X85yW2+kf/saBLesIt1viGIrtFAMHTq00PbTK1eufOwBCSEen8S0bFZsiyH6Uiq1/dwIDalDBa8ylg5LWJlCC8WLL74IwI4dO8jIyKB///6o1Wo2b95MuXLlnkiAQogHZzQq/xu3+jwODiqGBgfQvomMWy0eTqGFIjg4GIBly5axdu1aHBzyLlU7dOjA888/b/7ohBAP7HJiBmHborkQn07jml4MDQ7As1wpS4clrFixnlGkpqai0+koXTqvr5fMzExu3rxp1sCEEA8mV28kfN9Ftv1xCZdSGsb0DKB1gDuoHdCpVRgMiqVDFFaqWIWiR48ePPfcc3Tp0gVFUYiIiOC5554zd2xCiGI6cyVv3Or45CxaN/QltKUn1+bP5UhiEs7eWgImjgd3rRQL8VBUiqIU6yfn559/JioqCoB27drRvn17swb2KJKTMzAabfsXQqstS1JSuqXDMDt7yRMeLtdsnZ4Nu8/zy6EreJZzZli3OrSqXpboyZPRJSaZ1nP21lJ31iyyVCWj7yZ7Oa7WkqeDgwovr4LHGCl281itVou/vz/9+vXj5MmTjyU4IcTDO3YumZXbY0i9paNTcz/6BdWgtLMGlSErX5EA0CUmoTLqQV0yCoWwLsUqFOvXr+ebb75Bp9PRpUsXRo8ezdixY+X2kxAWkJ51m7U/nyHqZAIVvFyY+GJz/P3+HrdacdDg7K2954pCcZDXpsTDKdYbN6tXr2bdunW4urri5eXFhg0bWLFihbljE0L8Q9641deZ/PWf/BWdSM/W1Zj+Ust8RQJAp3EmYOJ4nL3zeoC984xCp3G2RNjCBhTrFMPBwQFX17/vX1WoUAG1WvqGEeJJSbmVN271sXPJVK9QlpdC6uLnff97ygaDAu55zyRURj2KgwadxlkeZIuHVqxC4e7uTnR0tOkt7S1btuDm5lbEVkKIR2VUFHYfvsoPu85hNCoM6uTPMy0qFzlutcGg5D24vvNMQoqEeATFKhSTJk3i//7v/4iLi6Nt27Y4OzuzcOFCc8cmhF2LT85kxbYYTl+5Sd2qHoSG1MFbxq0WFlCsQlGjRg02b97MxYsXMRgMVK9enaysrCK3Cw8PZ9GiRej1ekJDQxkyZMh913vvvfcIDAykX79+AGzcuJG5c+fi5eUF5L0JPnbs2OLmJIRV0xuMRPwZx5bfL+KkceCl7nVo27CCjFstLKZYhaJfv35s3LiRmjVrmuYNGTKE//73vwVuk5CQwPz589mwYQNOTk4MGjSIVq1a4e/vn2+dadOmERUVRWBgoGn+iRMnmDBhAj169HiYnISwWhev32L51hguJ2bQIkDLkC61cXOVh9DCsgotFKGhoRw/fpycnByaNWtmmm80GmnYsGGhH7xv3z4CAwNxd3cH8vqNioiI4M033zStEx4eTufOnU3r3HH8+HEuXrzI4sWLCQgIYMqUKfJMRNg0Xa6B5eEn2bj7LOVcnHijb0OaB8i41aJkKLRQLFiwgLS0NCZNmsTs2bP/3kijQast/Ic4MTEx3zre3t4cO3Ys3zojR44E4ODBg/nma7VaRowYQbNmzZg3bx4zZ85k7ty5xctICCsTfSmVFdtiSEzLJqhxBZ7r6I9LKUdLhyWESaGFwtXVFVdXVxYuXMiaNWt49dVXudVLZ1EAAB0lSURBVHr1KkuXLmXs2LG4uLgUuK3RaMx3T1VRlGLfY12wYIHp/yNHjqRLly7F2u6Owl5FtyVarX2MTmareWZk5xL235Ns/+MSvl4ufPhaaxrXsp+rCFs9rnezhTyL9Yxi4sSJ+Pn5AVCuXDlUKhVTpkwp9Czf19eXAwcOmKaTkpLw9vYucl/p6emsX7+e4cOHA3kF5kHf2ZC+nmyHreZ56HQSqyJjuZV5m24tq9C7XXX8KrrbZK73Y6vH9W7WkmdRfT0V683sixcvMn78eADKli3LpEmTOHPmTKHbtG7dmqioKFJSUsjOziYyMpKgoKAi9+Xi4sLSpUs5evQokPdW+INeUQhRUt3M0LFw43G+3HCcsqWdeH9YC57r5I+zo7zAKkquYl1R6PV6MjIyTG9nZ2ZmUlSnsz4+PowdO5Zhw4aRm5vLgAEDaNSoEaNGjWLMmDEFPgxXq9V89tlnTJ8+nZycHKpVq8acOXMeMC0hShZFUfj9+HXW/XIGXa6BvkE1CGkl41YL61CsbsYXL17Mpk2b6NatGyqVih07dtCvXz9eeumlJxHjA5NbT7bDFvJMSstmZUQMJy+m4u/nxksFjFttC7kWl73kai15PpZuxl999VX8/f2JiopCo9Ewbty4Ej0ehRAlgdGosPPgFTbsOYdKpeLFrrXp0LSSjFstrE6hheLO7aa0tDSaN29O8+bNTcvS0tLuef9BCJHnSlIGYdtiOH/tFo1qejG0awBebjJutbBOhRaKoUOHsnHjRgIDA+/b1DU6OtrsAQphTXL1Rn6KushPUZco7azhlZ71aFXPR7rfEFat0EKxceNGAGJiYp5IMEJYs3NXb7J8WwzXbmQSWM+HQc/UopyLjCgnrF+hhWLTpk2FbtynT5/HGowQ1ijndt641T8fvIJHOWf+b0AjGvuXt3RYQjw2hRaKiIgIIO9lufPnzxMYGIhGo+HPP/+kbt26UiiE3TtxIZkV22JJvpVDp2aV6N++JqWdZchRYVsK/Yn+6quvAHjllVeYP38+VapUAeDatWtMmTLF/NEJUUJlZOey9ucz7DtxHV9PFyYMaUbtytK4Q9imYp36xMfHm4oEQMWKFbl+/brZghKipFIUhf0xiXy74zSZOXp6tK5Kz9bVcNTIm9XCdhWrUGi1Wv7zn//Qt29fANatW0flypXNGpgQJU1quo5V22M5cvYGVX3L8s7zdajiY/0dvglRlGIVin//+9/MmDGD3r174+DgQLt27fjoo4/MHZsQJYJRUdhz5Bo/7DqLwaDwXEd/ujzlh9pBut8Q9qFYhcLb25sFCxZw8+ZNGUBI2JWElCzCtsUQezmNOlXcGR5SB2+PgrvXF8IWFeuU6Pz583Tv3p0ePXqQkJBASEgI586dM3dsQliMwWhk6x+XmPrNX8QlZjA8pA7vvtBUioSwS8UqFB9++CGTJ0/Gy8sLHx8fXnzxRaZOnWru2ISwiEvX0/lgxQF+3HWOhjW8+HBkK4IaV5S3q4XdKlahSEtLo02bNqbpIUOGkJGRYbaghLCE27kGftx1jg9WHCAt4zaj+zTgzX4N8SjrbOnQhLCoYr8ZpNPpTGdUSUlJGI1GswUlxJMWG5dK2LYYElKzaduwAs918se1tIxbLQQUs1C88MILvPzyyyQnJzN37lx++uknRo4cae7YhDC7bJ2eH3adY9fhq5R3K8W/BjWhfjVPS4clRIlSrEIxcOBAqlWrxq5du9Dr9XzwwQf5bkUJYY2OnLnBqshY0jJ0dH2qMn3b1cDZSV6cE+JuxSoUoaGhrFixgqeeesrc8QhhFmq1Cme9DpVRT1q2kW9+ucifpxKppC3DG30bUqNiOUuHKESJVaxCkZ6eTlZWFi4u0jRQWB+1WoVjWhKnZn/Moeyy/KxtyW2NM/2CatBNxq0WokjFKhSlS5emY8eOBAQE5CsWdzoNFKIkc9briPr352xRN+KCTyUqZSfSOyuWoKfbkKWSIiFEUYosFKdPn6Zz5860bdsWX1/fJxGTEI+N0agQcfAKa8q0BeCZpL9odjMWBxRURj2oZWAhIYpSaKFYv349H3/8MVWrViUuLo5PP/2Udu3aPanYhHgkV29kErYtmnNXb1HTmEbXK3tw02cC4OytRXGQcSOEKI5Cf1NWrVpFeHg4Pj4+HD58mPnz50uhECWe3mBka9Ql/ht1EWdHNa/0qkd7PzWn/30AXWImzt5aAiaOR6dxBoNi6XCFKPGKPKXy8fEBoGnTpqSmppo9ICEexflrt1i+LZqrSZm0rOvN4GdqU66ME3q1irqzZqEy6lEcNOg0zhikSAhRLIUWirv7tlGrpY25KJl0tw1s/O08Ow5cxt3VmTH9G9Gk1t/jVhsMClkqp7+fSUiREKLYHugmrXSKJkqikxdTWLEthhs3c+jQtBID2tfEpZQ8fxDicSn0tyk2NpZmzZqZpnNycmjWrBmKoqBSqTh06JDZAxSiIJk5uaz7+Sx7j8fj41Ga8YObElDFw9JhCWFzCi0UO3bseFJxCFFsiqJwMDaJ1TtOk5GVS/fAqvRqUw0nR7k1KoQ5FFooKlWq9KTiEKJYUtN1rI6M5fCZG1TxcWXswMZU9ZVxq4UwJ7O+lhoeHk737t3p2rUra9asKXC99957jw0bNpimr127xpAhQ+jWrRuvv/46mZmZ5gxTWAFFUdhz9BrvL/2TExdSGNChJlNCW0iREOIJMFuhSEhIYP78+Xz77bds2rSJdevWcfbs2XvWee2119i+fXu++TNmzGDw4MFERETQoEEDFi5caK4whRVISM3ik+8OE7Ythirerswc0ZLugVVRO0j3G0I8CWb7Tdu3bx+BgYG4u7vj4uJCcHAwERER+dYJDw+nc+fOhISEmObl5uayf/9+goODAejXr9892wn7YDAa2fDrWaYt+4tLCekM6xbAu4Ob4uMpnVMK8SSZrQ1hYmIiWq3WNO3t7c2xY8fyrXNn8KODBw+a5qWmpuLq6opGkxeaVqslISHBXGGKEiouIZ3l22K4dD2dJv7lGRocIEOSCmEhZisURqMx33sXd5rUFuV+6z3o+xteXq4PtL610mpt7/787VwDa3fEsuHXs5R1ceK9oS1o27ii3bzDY4vHtCD2kqst5Gm2QuHr68uBAwdM00lJSXh7exe5naenJ+np6RgMBtRqdbG3+6fk5AyMRtt+81arLUtSUrqlw3isTl9OI2xbDNdTsmjdwJdBnWtRvYqnzeVZEFs8pgWxl1ytJU8HB1WhJ9hme0bRunVroqKiSElJITs7m8jISIKCgorcztHRkRYtWrB161YANm3aVKzthPXK1ulZFRnLv9ccIldv5J3nGjOyRz1cSztaOjQhBGa8ovDx8WHs2LEMGzaM3NxcBgwYQKNGjRg1ahRjxoyhYcOGBW47bdo0JkyYwKJFi6hQoQLz5s0zV5jCwo6evcHK7bGkpet4poUf/YJqUMpJut8QoiRRKYpic/do5NZTyXcr6zZrd57hj1MJVCxfhuEhdfCv5HbPetae54OQXG2PteRZ1K0nOXUTT5SiKPxxKoHvdp4hW6enV5tqPPt0NRw18k6EECWVFArxxCTfzGFVZCzHziVTo2I5hofUwU9rHy3UhLBmUiiE2RkVhV8PXeXH3edQFIVBnWvxTHM/HBzso8mrENZOCoUwq/jkTJZvi+HslZvUr+bBsG510LqXtnRYQogHIIVCmIXeYGTbn3GE/34BZ0c1Lz9bl9YNfO3mxTkhbIkUCvHYXYi/xfKtMVxJyqBFHW+GdKmNWxknS4clhHhIUijEY6PLNbDpt/NE7r+MWxkn3urXkKa1tUVvKIQo0aRQiMci+mIKYRExJKXlENS4Is91rIlLKXmzWghbIIVCPJKsnFzW/XKW347F4+1RmndfaErdqjJutRC2RAqFeGgHYxNZHXma9KxcQlpVoXfb6jJutRA2SAqFeGA3M3Ss3nGag7FJVPZ25f8GNqKabzlLhyWEMBMpFKLYFEVh77F41v1yltt6I/3b1yC4ZRU0aul+QwhbJoVCFEtiWjYrtsUQfSmVWn5uDA+pQwWvMpYOSwjxBEihEKjVKpz1OlRGPYqDBp3GGYMhr/ddo1Fhx4HLbNxzHgcHFUO71qZ900o4yItzQtgNKRR2Tq1W4ZiWRPTsj9ElJuHsrSVg4nhw13IpPp3l26K5EJ9O45peDA0OwLNcKUuHLIR4wqRQ2Dlnvc5UJAB0iUmcnP0J0d1GsvmPK5R21vBqr/q0rOst3W8IYaekUNg5lVFvKhIAV0pp2VaqFcn7LvN0fR8Gda5FWRfpfkMIeyaFws4pDhqcvbXcSkplt1czDrkFUE7JYfyAegT4+1o6PCFECSCFws7pNM7kDB7NN1tOcVNViqdyL/HaG8+i8fY1PdAWQtg3KRR2LD3rNmt/PkPUyQQqlvfkX91qULtyu3ytnoQQQgqFHVIUhb+iE/l252mycvT0bF2NHq3zxq3OApAiIYT4BykUdiblVg6rtsdy9Fwy1SuUZfigulT2lnGrhRAFk0JhJ4yKwu7DV/lh1zmMRoXnO/nTpUVlGbdaCFEkKRR24HpKFmFbozl95SZ1q3oQ2i0Abw8XS4clhLASUihsmN5gZPtfcWzeexEnjQMvhdShbaMK8uKcEOKBSKGwUZeup7N8azRxiRk0D9AypEtt3F2dLR2WEMIKSaGwMbdzDWzee4Htf12mrIsjb/RtQPMAb0uHJYSwYlIobEjMpVTCImJITM2mXaMKPNfJnzIybrUQ4hFJobABWTl6fth1lt1HrqF1L8W4QU2oV83T0mEJIWyEWQtFeHg4ixYtQq/XExoaypAhQ/Itj46OZvLkyWRmZtKiRQtmzJiBRqNh48aNzJ07Fy8vLwA6dOjA2LFjzRmq1Tp8OolVkbHczLxNcMvK9GlXA2cZt1oI8RiZrVAkJCQwf/58NmzYgJOTE4MGDaJVq1b4+/ub1nn33Xf58MMPadKkCZMmTeL7779n8ODBnDhxggkTJtCjRw9zhWf1UtNzWLTpBPtjEvHTluGt/o2oXkHGrRZCPH5mG+x43759BAYG4u7ujouLC8HBwURERJiWX716lZycHJo0aQJAv379TMuPHz/Oxo0b6dmzJ+PGjePmzZvmCtPqKIrC78fjGf3xLxw+k0TfdtWZOvwpKRJCCLMx2xVFYmIiWq3WNO3t7c2xY8cKXK7VaklISDD9f8SIETRr1ox58+Yxc+ZM5s6dW+x9e3nZZpcUCSlZLPjhCIdPJ1G3midvPdeEyj5lLR2W2Wm1tp/jHZKr7bGFPM1WKIxGY74XuxRFyTdd2PIFCxaY5o8cOZIuXbo80L6TkzMwGm2nYzujUeHng1dYv+ccKpWKIV1q81zXOiQnZ5CUlG7p8MxKqy1r8zneIbnaHmvJ08FBVegJttluPfn6+pKU9PfIaUlJSXh7exe4/MaNG3h7e5Oenk5YWJhpvqIoqNX2+3D2alIGH60+yHc/nyGgsgcfvtyKzs39pI8mIcQTY7ZC0bp1a6KiokhJSSE7O5vIyEiCgoJMyytVqoSzszMHDx4EYPPmzQQFBeHi4sLSpUs5evQoAKtXr37gKwpboDcY2bz3AtOX7ycxNZtRPevx9sBGeLmVsnRoQgg7Y7ZbTz4+PowdO5Zhw4aRm5vLgAEDaNSoEaNGjWLMmDE0bNiQTz/9lPfff5+MjAzq16/PsGHDUKvVfPbZZ0yfPp2cnByqVavGnDlzzBVmiXTu6k3CtsVw9UYmrer58MIztSgn41YLISxEpSiK7dzM/x9rfUaRc1vPhj3n+fnAFdzLOjMsOIDG/uXvu6613Pt8VPaSJ0iutsha8izqGYW8mV1CnLiQzIptsSTfyqFj00oM6FCT0s5yeIQQlid/iSwsIzuXdT+f4fcT1/HxdGHCkGbUruxu6bCEEMJECoWFKIrCgdgk1kTGkpGt59mnq9KrTTUcNfbbwksIUTJJobCA1HQdqyNjOXzmBlV9yvLO83WoYgcvzgkhrJMUiifIqCjsOXqNH349i96gMLBjTbo+VRm1g9laKQshxCOTQvGEJKRkEbYthtjLadSp4k5oSB18ZNxqIYQVkEJhZgajkci/LrNp7wU0ahWh3QIIalxRxq0WQlgNKRRmFJeQzvKtMVxKSKdprfK82DUAj7IybrUQwrpIoTCDXL2BLb9fZNsfcbiW1jC6TwOaB2jlKkIIYZWkUDxmsXGphEXEkpCSRZuGvjzfqRaupWXcaiGE9ZJC8RDUahXOeh0qox7FQYNO40xGVi4/7DrHrsNXKe9Win8934T61WXcaiGE9ZNC8YDUahWOaUlEz/4YXWISzt5aMl94nW/2xJOarqNLi8r0C6qBs5O8OCeEsA1SKB6Qs15nKhKZ6lJsVtUh+qeL+JV34fW+zalZ0c3SIQohxGMlheIBqYx6dIlJnHepSLhPW3QOjrRNPsLr77yCzsk2h2AVQtg3KRQPSHHQ4Oyt5aKhAlpdKl1u/IWfuxNqRxkvQghhm6TviAek0zgTMHE8Ieo4Bl/bgZ+7EwETx6PTyPsRQgjbJFcUD8hgUMBdS91Zs/K1ejIYrG+gJCGEKA4pFA/BYFDIUjmB+n+3m6RICCFsmNx6EkIIUSgpFEIIIQolhUIIIUShpFAIIYQolBQKIYQQhZJCIYQQolBSKIQQQhRKCoUQQohCSaEQQghRKCkUQgghCiWFQgghRKHMWijCw8Pp3r07Xbt2Zc2aNfcsj46Opl+/fgQHBzN58mT0ej0A165dY8iQIXTr1o3XX3+dzMxMc4YphBCiEGYrFAkJCcyfP59vv/2WTZs2sW7dOs6ePZtvnXfffZepU6eyfft2FEXh+++/B2DGjBkMHjyYiIgIGjRowMKFC80VphBCiCKYrVDs27ePwMBA3N3dcXFxITg4mIiICNPyq1evkpOTQ5MmTQDo168fERER5Obmsn//foKDg/PNF0IIYRlm62Y8MTERrVZrmvb29ubYsWMFLtdqtSQkJJCamoqrqysajSbf/Afh5WUfQ5JqtWUtHcITYS95guRqi2whT7MVCqPRiEqlMk0ripJvuqDld68H3DNdlNTUTIxG2x4jwsvLleTkDEuHYXb2kidIrrbIWvJ0cFDh4VGmwOVmKxS+vr4cOHDANJ2UlIS3t3e+5UlJSabpGzdu4O3tjaenJ+np6RgMBtRq9T3bFUdhCdsSe7lyspc8QXK1RbaQp9meUbRu3ZqoqChSUlLIzs4mMjKSoKAg0/JKlSrh7OzMwYMHAdi8eTNBQUE4OjrSokULtm7dCsCmTZvybSeEEOLJUimKYrZ7NOHh4SxevJjc3FwGDBjAqFGjGDVqFGPGjKFhw4bExMTw/vvvk5GRQf369Zk9ezZOTk5cvXqVCRMmkJycTIUKFZg3bx5ubm7mClMIIUQhzFoohBBCWD95M1sIIUShpFAIIYQolBQKIYQQhZJCIYQQolBSKIQQQhRKCoUQQohCSaEoYR62a/aNGzfStm1bevfuTe/evZk/f/6TDv2BFZXrHe+99x4bNmwwTVtjN/QPm6u1Hdei8ty5cye9e/emV69ejB49mps3bwK2eUwLytXajikAiigxrl+/rnTs2FFJTU1VMjMzlZ49eypnzpzJt86zzz6rHD58WFEURZk4caKyZs0aRVEUZebMmUp4ePgTj/lhFSfX69evK6+++qrSqFEjZf369ab5r7zyivLf//5XURRF+fLLL5U5c+Y80dgf1KPkak3Htag809PTlTZt2ijXr19XFEVRPvvsM+WDDz5QFMX2jmlhuVrTMb1DrihKkIftmh3g+PHjbNy4kZ49ezJu3DjT2UtJVVSukHfG1rlzZ0JCQkzzrLEb+ofNFazruBaVZ25uLtOmTcPHxweAgIAA4uPjbfKYFpQrWNcxvUMKRQlyv67Z/9nFekFds9/5/+jRo9myZQsVKlRg5syZTy7wh1BUrgAjR45k4MCB+eY9jm7on7SHzRWs67gWlaeHhwddunQBICcnhyVLlvDMM8/Y5DEtKFewrmN6h9l6jxUP7mG7ZgdYsGCBaf7IkSNNP6QlVVG5FuR+6z1oN/RP2sPmCtZ1XIubZ3p6Om+88QZ16tShb9++JCQk2OwxvTtXsK5jeodcUZQgd3e9Xtyu2dPT0wkLCzPNVxQFtVr9RGJ+WEXlWpB/dkP/INtZ0sPmam3HtTh5JiYmMnjwYAICApg1axZgu8f0frla2zG9QwpFCfKwXbO7uLiwdOlSjh49CsDq1atL/FlKUbkWxBq7oX/YXK3tuBaVp8Fg4LXXXiMkJITJkyebzsBt8ZgWlKu1HVMTSz1FF/e3ZcsW5dlnn1W6du2qLFmyRFEURRk5cqRy7NgxRVEUJTo6Wunfv78SHBysvPPOO4pOp1MURVH279+v9OnTR+nWrZvy2muvKbdu3bJYDsVVVK53jB8/Pl9LoCtXrigvvviiEhISoowYMUJJS0t7onE/jIfN1dqOa2F5RkZGKgEBAUqvXr1M/yZNmqQoiu0d08JytbZjqiiKIt2MCyGEKJTcehJCCFEoKRRCCCEKJYVCCCFEoaRQCCGEKJQUCiGEEIWSQiEEcOXKFQICAnjxxRfvWTZhwgQCAgJISUmxQGQPZtmyZUyYMMHSYQgbI4VCiP9xdnbmwoULXL161TQvKyuLQ4cOWTAqISxPCoUQ/6NWqwkJCSE8PNw0LzIyks6dO5umf/nlFwYOHEifPn0YNGgQhw8fBvK6Uxk9ejTPP/88nTp1YujQoSQnJwPw7bff0qtXL/r378/gwYM5e/YsAJ06deL48eOmz74zfeXKFdq3b8+IESMIDg4mMTGRQ4cOMXjwYPr27Uv//v359ddfgb97Ke3SpQuDBg2SoibMw9Jv/AlREly+fFlp0qSJcvz4caVbt26m+aGhoUpsbKxSu3Zt5ejRo0qPHj2UlJQURVEU5fTp00qbNm2UzMxMJSwsTFm8eLGiKIpiNBqVkSNHKsuWLVP0er1Sv359JSEhQVEURdm4caOydu1aRVEUpWPHjvnezL4zffnyZaV27drK/v37FUVRlLS0NKVr167K5cuXFUXJGwshKChIuXr1qhIWFqYMGzZM0el0SmZmptK3b19l/Pjx5v/ChF2R3mOF+IcGDRqgVqs5ceIEXl5eZGZmUrt2bQD27NlDYmIiw4cPN62vUqmIi4sjNDSUAwcOsHz5ci5evMiZM2do3LgxarWabt26MWjQIDp06EDbtm1p3759kXFoNBrTuCNHjhwhKSmJN954I99+Y2NjiYqKokePHjg5OeHk5ETPnj2JjY19vF+KsHtSKIS4S69evdiyZQuenp707t3bNF+lUvH000/z2WefmebFx8fj7e3NJ598wrFjx+jfvz+tWrVCr9ej/K93nE8//ZTTp0+zb98+lixZwubNm/n8888BTOsA3L592/R/Jycn0/gMBoOBmjVr8sMPP5iWJyQk4Onpybp16/LFbg09kQrrI88ohLhL7969iYiIYOvWrfTo0cM0v2XLlvz++++cO3cOgN27d9OrVy9ycnLYu3cvoaGh9OnTBy8vL/bt24fBYCAlJYX27dvj7u7O8OHDefvtt03PJTw9PTlx4gQAf/75Z75uq/+pSZMmXLp0if379wN546YHBweTkJBAu3bt2LRpEzqdDp1OZ+qBVYjHSa4ohLiLj48PNWvWpGzZsri7u5vm16xZk5kzZ/LOO++gKAoajYZFixZRpkwZ3njjDebMmcPnn3+Oo6MjzZo1Iy4uDk9PT15//XWGDx9OqVKlUKvVfPjhhwCMGzeO6dOns27dOurXr0/9+vXvG4+npyf/+c9/mDNnDjqdDkVRmDNnDn5+fgwaNIi4uDh69OiBu7s7VatWfSLfkbAv0nusEEKIQsmtJyGEEIWSQiGEEKJQUiiEEEIUSgqFEEKIQkmhEEIIUSgpFEIIIQolhUIIIUShpFAIIYQo1P8Dn3ZC/5VZZtYAAAAASUVORK5CYII=\n",
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\n",
"text/plain": [
""
]
@@ -493,7 +493,7 @@
"name": "stdout",
"output_type": "stream",
"text": [
- "0.997071413389365\n"
+ "0.9970803631106648\n"
]
}
],
diff --git a/reeps.py b/reeps.py
index 8c97159..16029a6 100644
--- a/reeps.py
+++ b/reeps.py
@@ -11,8 +11,9 @@ import shutil
import copy
from inspect import signature
import os
-sns.set()
+sns.set()
+sns.set(font_scale=1.6)
class REEPS:
"""REEPS (Rare earth extraction parameter searcher)
@@ -113,7 +114,7 @@ class REEPS:
@staticmethod
def log_mean_squared_error(predicted_dict, meas_df):
- meas = meas_df['D(m)'].values
+ meas = meas_df.values[:, 2]
pred = predicted_dict['re_org'] / predicted_dict['re_aq']
log_pred = np.log10(pred)
log_meas = np.log10(meas)
@@ -123,7 +124,7 @@ class REEPS:
@staticmethod
def slsqp_optimizer(objective, x_guess):
optimizer_kwargs = {"method": 'SLSQP',
- "bounds": [(1e-1, 1e1) * len(x_guess)],
+ "bounds": [(1e-1, 1e1)] * len(x_guess),
"constraints": (),
"options": {'disp': True, 'maxiter': 1000, 'ftol': 1e-6}}
res = minimize(objective, x_guess, **optimizer_kwargs)
@@ -400,7 +401,8 @@ class REEPS:
for _ in opt_dict[species_name].keys():
i += 1
x = np.array(x)
- if i == len(x.shape):
+
+ if len(x.shape) == 1:
xs = np.array([x])
vectorized_x = False
else:
@@ -449,11 +451,9 @@ class REEPS:
optimizer = self._optimizer
opt_dict = copy.deepcopy(self._opt_dict)
- # x_guess = []
i = 0
for species_name in opt_dict.keys():
for _ in opt_dict[species_name].keys():
- # x_guess.append(opt_dict[species_name][thermo_prop])
i += 1
x_guess = np.ones(i)
@@ -504,7 +504,8 @@ class REEPS:
self.set_phases(self._phases_xml_filename, self._phase_names)
return None
- def parity_plot(self, species='re_aq'):
+ # noinspection PyUnusedLocal
+ def parity_plot(self, species='re_aq', save_path=None, print_r_squared=False):
"""Parity plot between measured and predicted rare earth composition"""
phases_copy = self._phases.copy()
mix = ct.Mixture(phases_copy)
@@ -520,16 +521,32 @@ class REEPS:
aq_ind, rare_earth_ion_name)]
pred.append(re_aq)
pred = np.array(pred)
- meas = exp_df['REeq(m)'].values
+ meas = exp_df.values[:, 1]
min_data = np.min([pred, meas])
max_data = np.max([pred, meas])
min_max_data = np.array([min_data, max_data])
fig, ax = plt.subplots()
- sns.scatterplot(meas, pred, color="r",
- label="Rare earth equilibrium concentration (mol/L)")
- sns.lineplot(min_max_data, min_max_data, color="b", label="")
+ re_element = ''
+ n_plus = 0
+ for char in self._rare_earth_ion_name:
+ if char.isalpha():
+ re_element = '{0}{1}'.format(re_element, char)
+ else:
+ n_plus += 1
+ re_ion_name = '$%s^{%d+}$' % (re_element, n_plus)
+ p1 = sns.scatterplot(meas, pred, color="r",
+ label="{0} eq. conc. (mol/L)".format(re_ion_name),
+ legend=False)
+ p2 = sns.lineplot(min_max_data, min_max_data, color="b", label="")
+ if print_r_squared:
+ p1.text(min_max_data[0], min_max_data[1]*0.9, '$R^2$={0:.2f}'.format(self.r_squared()))
+ plt.legend(loc='lower right')
+ else:
+ plt.legend()
ax.set(xlabel='Measured', ylabel='Predicted')
plt.show()
+ if save_path is not None:
+ plt.savefig(save_path, bbox_inches='tight')
return None
def r_squared(self):
@@ -548,7 +565,7 @@ class REEPS:
aq_ind, rare_earth_ion_name)]
pred.append(re_aq)
predicted_y = np.array(pred)
- actual_y = exp_df['REeq(m)'].values
+ actual_y = exp_df.values[:, 1]
num = sum((actual_y - predicted_y) ** 2)
den = sum((actual_y - np.mean(actual_y)) ** 2)
r_2 = (1 - num / den)
From f07fb03b93f7b6d9c8a8c76248e6e6906256a70a Mon Sep 17 00:00:00 2001
From: titusquah <46580668+titusquah@users.noreply.github.com>
Date: Fri, 12 Jun 2020 08:24:51 -0600
Subject: [PATCH 15/52] Added docs and generalized to multiple species
---
data/__init__.py | 0
data/csvs/Nd_exp_data.csv | 6 +
docs/Makefile | 20 +
docs/build/doctrees/environment.pickle | Bin 0 -> 69863 bytes
docs/build/doctrees/guide/install.doctree | Bin 0 -> 5675 bytes
docs/build/doctrees/guide/quickstart.doctree | Bin 0 -> 6221 bytes
docs/build/doctrees/index.doctree | Bin 0 -> 6307 bytes
docs/build/doctrees/modules/reeps.doctree | Bin 0 -> 167275 bytes
docs/build/html/.buildinfo | 4 +
docs/build/html/_modules/index.html | 195 +
docs/build/html/_modules/reeps/reeps.html | 1322 ++
.../build/html/_sources/guide/install.rst.txt | 44 +
.../html/_sources/guide/quickstart.rst.txt | 36 +
docs/build/html/_sources/index.rst.txt | 39 +
.../build/html/_sources/modules/reeps.rst.txt | 15 +
docs/build/html/_static/alabaster.css | 701 +
docs/build/html/_static/basic.css | 768 ++
docs/build/html/_static/classic.css | 266 +
docs/build/html/_static/css/badge_only.css | 1 +
.../html/_static/css/baselines_theme.css | 52 +
docs/build/html/_static/css/theme.css | 6 +
docs/build/html/_static/custom.css | 1 +
docs/build/html/_static/default.css | 1 +
docs/build/html/_static/doctools.js | 315 +
.../html/_static/documentation_options.js | 12 +
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.../_static/fonts/fontawesome-webfont.eot | Bin 0 -> 165742 bytes
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docs/build/html/_static/img/logo.png | Bin 0 -> 28074 bytes
docs/build/html/_static/jquery-3.4.1.js | 10598 ++++++++++++++++
docs/build/html/_static/jquery.js | 2 +
docs/build/html/_static/js/modernizr.min.js | 4 +
docs/build/html/_static/js/theme.js | 3 +
docs/build/html/_static/language_data.js | 297 +
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docs/build/html/_static/plus.png | Bin 0 -> 90 bytes
docs/build/html/_static/pygments.css | 69 +
docs/build/html/_static/searchtools.js | 515 +
docs/build/html/_static/sidebar.js | 159 +
docs/build/html/_static/underscore-1.3.1.js | 999 ++
docs/build/html/_static/underscore.js | 31 +
docs/build/html/genindex.html | 362 +
docs/build/html/guide/install.html | 245 +
docs/build/html/guide/quickstart.html | 237 +
docs/build/html/index.html | 241 +
docs/build/html/modules/reeps.html | 998 ++
docs/build/html/objects.inv | Bin 0 -> 651 bytes
docs/build/html/py-modindex.html | 217 +
docs/build/html/search.html | 215 +
docs/build/html/searchindex.js | 1 +
docs/make.bat | 35 +
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docs/source/conf.py | 69 +
docs/source/guide/install.rst | 44 +
docs/source/guide/quickstart.rst | 36 +
docs/source/index.rst | 39 +
docs/source/modules/reeps.rst | 15 +
docs/source/requirements.txt | 0
reeps/__init__.py | 1 +
reeps/__pycache__/__init__.cpython-37.pyc | Bin 0 -> 217 bytes
reeps/__pycache__/reeps.cpython-37.pyc | Bin 0 -> 36270 bytes
reeps/reeps.py | 1126 ++
setup.py | 12 +
tests/multi_ree_settings.txt | 1 +
tests/test_multi_reeps.py | 53 +
101 files changed, 23151 insertions(+)
create mode 100644 data/__init__.py
create mode 100644 data/csvs/Nd_exp_data.csv
create mode 100644 docs/Makefile
create mode 100644 docs/build/doctrees/environment.pickle
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create mode 100644 docs/build/html/.buildinfo
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create mode 100644 docs/source/guide/install.rst
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create mode 100644 docs/source/index.rst
create mode 100644 docs/source/modules/reeps.rst
create mode 100644 docs/source/requirements.txt
create mode 100644 reeps/__init__.py
create mode 100644 reeps/__pycache__/__init__.cpython-37.pyc
create mode 100644 reeps/__pycache__/reeps.cpython-37.pyc
create mode 100644 reeps/reeps.py
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diff --git a/data/__init__.py b/data/__init__.py
new file mode 100644
index 0000000..e69de29
diff --git a/data/csvs/Nd_exp_data.csv b/data/csvs/Nd_exp_data.csv
new file mode 100644
index 0000000..7c07b35
--- /dev/null
+++ b/data/csvs/Nd_exp_data.csv
@@ -0,0 +1,6 @@
+HI(m),Heq,ZI(m),Zeq,REI,REeq(m),D(m)
+0.01,0.08830357,1,0.92169643,0.05000119,0.0239,1.0921
+0.01,0.10509409,1,0.90490591,0.09999803,0.0683,0.4641
+0.01,0.1090171,1,0.9009829,0.1500057,0.117,0.2821
+0.01,0.106012,1,0.903988,0.200004,0.168,0.1905
+0.01,0.11893447,1,0.89106553,0.30001149,0.2637,0.1377
diff --git a/docs/Makefile b/docs/Makefile
new file mode 100644
index 0000000..d0c3cbf
--- /dev/null
+++ b/docs/Makefile
@@ -0,0 +1,20 @@
+# Minimal makefile for Sphinx documentation
+#
+
+# You can set these variables from the command line, and also
+# from the environment for the first two.
+SPHINXOPTS ?=
+SPHINXBUILD ?= sphinx-build
+SOURCEDIR = source
+BUILDDIR = build
+
+# Put it first so that "make" without argument is like "make help".
+help:
+ @$(SPHINXBUILD) -M help "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
+
+.PHONY: help Makefile
+
+# Catch-all target: route all unknown targets to Sphinx using the new
+# "make mode" option. $(O) is meant as a shortcut for $(SPHINXOPTS).
+%: Makefile
+ @$(SPHINXBUILD) -M $@ "$(SOURCEDIR)" "$(BUILDDIR)" $(SPHINXOPTS) $(O)
diff --git a/docs/build/doctrees/environment.pickle b/docs/build/doctrees/environment.pickle
new file mode 100644
index 0000000000000000000000000000000000000000..021b81764c973bb245af3c41ba08ec005212587d
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