diff --git a/.idea/workspace.xml b/.idea/workspace.xml
index e5089d7..c433b0b 100644
--- a/.idea/workspace.xml
+++ b/.idea/workspace.xml
@@ -3,6 +3,11 @@
+
+
+
+
+
@@ -41,16 +46,16 @@
-
+
-
+
-
+
@@ -59,16 +64,19 @@
-
+
+
+
+
-
+
-
+
@@ -77,16 +85,16 @@
-
+
-
+
-
+
@@ -95,16 +103,16 @@
-
+
-
-
+
+
-
+
@@ -113,16 +121,16 @@
-
+
-
-
+
+
-
+
@@ -134,10 +142,10 @@
-
-
-
-
+
+
+
+
@@ -335,7 +343,14 @@
1594785526950
-
+
+ 1594785960460
+
+
+
+ 1594785960460
+
+
@@ -368,7 +383,8 @@
-
+
+
@@ -384,18 +400,18 @@
-
+
-
+
-
+
-
+
@@ -410,30 +426,46 @@
-
-
+
+
-
+
-
-
+
+
-
+
-
-
+
+
-
+
-
-
+
+
-
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
+
@@ -451,12 +483,12 @@
-
+
-
+
@@ -485,7 +517,19 @@
9
+
+ file://$PROJECT_DIR$/docs/examples/iterative_fitter.py
+ 26
+
+
+
+
+
+
+
+
+
\ No newline at end of file
diff --git a/data/jsons/min_h0_pitzer_params.txt b/data/jsons/min_h0_pitzer_params.txt
new file mode 100644
index 0000000..a0b7d99
--- /dev/null
+++ b/data/jsons/min_h0_pitzer_params.txt
@@ -0,0 +1 @@
+{"Ce_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Ce+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.6005000182766684}, "Ce_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Ce+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 4.910000193972841}, "Ce_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Ce+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.02618999999473301}, "Dy_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Dy+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.612950248542597}, "Dy_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Dy+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 5.3599329374557385}, "Dy_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Dy+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.019699989216349984}, "La_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "La+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.5929999713109059}, "La_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "La+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 5.2769992484445485}, "La_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "La+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.024339999997603376}, "Nd_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Nd+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.7459775851223264}, "Nd_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Nd+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 7.68392131299453}, "Nd_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Nd+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.01963615126026457}, "Pr_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Pr+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.5879108393945309}, "Pr_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Pr+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 5.4483234694357385}, "Pr_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Pr+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.02066999867229882}, "Sm_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Sm+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.5977991228263208}, "Sm_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Sm+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 5.278978156246855}, "Sm_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Sm+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.019920000110321332}, "Y_beta0": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Y+++", "lower_element_name": "beta0", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 0.9656352678202726}, "Y_beta1": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Y+++", "lower_element_name": "beta1", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": 8.514180603037651}, "Y_Cphi": {"upper_element_name": "binarySaltParameters", "upper_attrib_name": "cation", "upper_attrib_value": "Y+++", "lower_element_name": "Cphi", "lower_attrib_name": null, "lower_attrib_value": null, "input_format": " {0}, 0.0, 0.0, 0.0, 0.0 ", "input_value": -0.015467323909969704}}
\ No newline at end of file
diff --git a/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml b/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
index effd3c4..934bb8a 100644
--- a/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
+++ b/data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml
@@ -33,7 +33,7 @@
298.14999999999998
- -1459500.0
+ -1459900.0
558.9824
0.0
@@ -50,7 +50,7 @@
298.14999999999998
- -5178500.0
+ -5178185.714285715
1117.965
0.0
@@ -67,7 +67,7 @@
298.14999999999998
- -1987389.753778593
+ -5177400.0
1117.965
0.0
@@ -85,7 +85,7 @@
298.14999999999998
- -1979346.232242925
+ -5177400.0
1117.965
0.0
@@ -103,7 +103,7 @@
298.14999999999998
- -1979095.7087687952
+ -5177400.0
1117.965
0.0
@@ -120,7 +120,7 @@
298.14999999999998
- -1979518.3587197603
+ -5177400.0
1117.965
0.0
@@ -138,7 +138,7 @@
298.14999999999998
- -1997266.6892106486
+ -5178028.571428572
1117.965
0.0
@@ -157,7 +157,7 @@
298.14999999999998
- -1976678.5252282412
+ -5177400.0
1117.965
0.0
@@ -245,10 +245,10 @@
- 0.5278102798121455, 0.0, 0.0, 0.0, 0.0
- 4.785988176310507, 0.0, 0.0, 0.0, 0.0
+ 1.229318338775545, 0.0, 0.0, 0.0, 0.0
+ 7.705236327609295, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.020676879473540816, 0.0, 0.0, 0.0, 0.0
+ -0.020355000251503143, 0.0, 0.0, 0.0, 0.0
2
0
@@ -261,10 +261,10 @@
- 0.5877, 0.0, 0.0, 0.0, 0.0
- 5.206, 0.0, 0.0, 0.0, 0.0
+ 0.5877, 0.0, 0.0, 0.0, 0.0
+ 5.206, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.01969, 0.0, 0.0, 0.0, 0.0
+ -0.01969, 0.0, 0.0, 0.0, 0.0
2
0
@@ -277,10 +277,10 @@
- 0.5899801656939334, 0.0, 0.0, 0.0, 0.0
- 5.2501373713255015, 0.0, 0.0, 0.0, 0.0
+ 1.199616118936196, 0.0, 0.0, 0.0, 0.0
+ 13.377018086968107, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.024346940036902652, 0.0, 0.0, 0.0, 0.0
+ -0.023995730879246852, 0.0, 0.0, 0.0, 0.0
2
0
@@ -293,10 +293,10 @@
- 0.5596867100821611, 0.0, 0.0, 0.0, 0.0
- 10.342085390765986, 0.0, 0.0, 0.0, 0.0
+ 0.6129037619837437, 0.0, 0.0, 0.0, 0.0
+ 5.359070120380359, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.019685111861351003, 0.0, 0.0, 0.0, 0.0
+ -0.01969999915450973, 0.0, 0.0, 0.0, 0.0
2
0
@@ -309,10 +309,10 @@
- 0.6810742399099214, 0.0, 0.0, 0.0, 0.0
- 5.317778808636538, 0.0, 0.0, 0.0, 0.0
+ 0.4845924897449592, 0.0, 0.0, 0.0, 0.0
+ 0.49100000000000005, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.026217518942691358, 0.0, 0.0, 0.0, 0.0
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2
0
@@ -325,10 +325,10 @@
- 0.8868493033190087, 0.0, 0.0, 0.0, 0.0
- 9.868500461244988, 0.0, 0.0, 0.0, 0.0
+ 0.6248, 0.0, 0.0, 0.0, 0.0
+ 5.66, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.03051604910307843, 0.0, 0.0, 0.0, 0.0
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2
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@@ -341,10 +341,10 @@
- 0.5872950937394924, 0.0, 0.0, 0.0, 0.0
- 6.850703030567289, 0.0, 0.0, 0.0, 0.0
+ 0.5977999158894437, 0.0, 0.0, 0.0, 0.0
+ 5.278997937589517, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.020035536849683018, 0.0, 0.0, 0.0, 0.0
+ -0.019920000010410537, 0.0, 0.0, 0.0, 0.0
2
0
diff --git a/data/xmls/twophase.xml b/data/xmls/twophase.xml
index ad31460..1d0d109 100644
--- a/data/xmls/twophase.xml
+++ b/data/xmls/twophase.xml
@@ -50,7 +50,7 @@
298.14999999999998
- -4704699.156668724
+ -4704699.156668724
1117.965
0.0
diff --git a/docs/Examples/iterative_fitter_monitor.py b/docs/Examples/iterative_fitter_monitor.py
index a6c2370..a8e6f87 100644
--- a/docs/Examples/iterative_fitter_monitor.py
+++ b/docs/Examples/iterative_fitter_monitor.py
@@ -5,6 +5,8 @@ go = 'y'
parameters = 'slope,intercept,beta0,beta1,Cphi'.split(',')
while go == 'y':
go = input('continue? ')
+ if go != 'y':
+ break
plt.close('all')
df = pd.read_csv('outputs/iterative_fitter_output_df.csv')
info_cols = {parameter: [] for parameter in parameters}
diff --git a/docs/Examples/outputs/temp.xml b/docs/Examples/outputs/temp.xml
index effd3c4..d80dbed 100644
--- a/docs/Examples/outputs/temp.xml
+++ b/docs/Examples/outputs/temp.xml
@@ -33,7 +33,7 @@
298.14999999999998
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558.9824
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298.14999999999998
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@@ -67,7 +67,7 @@
298.14999999999998
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@@ -85,7 +85,7 @@
298.14999999999998
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+ -5177400.0
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@@ -103,7 +103,7 @@
298.14999999999998
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298.14999999999998
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298.14999999999998
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298.14999999999998
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- 0.5278102798121455, 0.0, 0.0, 0.0, 0.0
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+ 1.229318338775545, 0.0, 0.0, 0.0, 0.0
+ 7.705236327609295, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
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+ -0.020355000251503143, 0.0, 0.0, 0.0, 0.0
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@@ -261,10 +261,10 @@
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+ 0.5877002957806856, 0.0, 0.0, 0.0, 0.0
+ 5.206006553934264, 0.0, 0.0, 0.0, 0.0
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@@ -277,10 +277,10 @@
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0.0, 0.0, 0.0, 0.0, 0.0
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@@ -293,10 +293,10 @@
- 0.5596867100821611, 0.0, 0.0, 0.0, 0.0
- 10.342085390765986, 0.0, 0.0, 0.0, 0.0
+ 0.6129037619837437, 0.0, 0.0, 0.0, 0.0
+ 5.359070120380359, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
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@@ -309,10 +309,10 @@
- 0.6810742399099214, 0.0, 0.0, 0.0, 0.0
- 5.317778808636538, 0.0, 0.0, 0.0, 0.0
+ 0.4845924897449592, 0.0, 0.0, 0.0, 0.0
+ 0.49100000000000005, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
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2
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@@ -325,10 +325,10 @@
- 0.8868493033190087, 0.0, 0.0, 0.0, 0.0
- 9.868500461244988, 0.0, 0.0, 0.0, 0.0
+ 0.6248, 0.0, 0.0, 0.0, 0.0
+ 5.66, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.03051604910307843, 0.0, 0.0, 0.0, 0.0
+ -0.01563, 0.0, 0.0, 0.0, 0.0
2
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@@ -341,10 +341,10 @@
- 0.5872950937394924, 0.0, 0.0, 0.0, 0.0
- 6.850703030567289, 0.0, 0.0, 0.0, 0.0
+ 0.5977999158894437, 0.0, 0.0, 0.0, 0.0
+ 5.278997937589517, 0.0, 0.0, 0.0, 0.0
0.0, 0.0, 0.0, 0.0, 0.0
- -0.020035536849683018, 0.0, 0.0, 0.0, 0.0
+ -0.019920000010410537, 0.0, 0.0, 0.0, 0.0
2
0
diff --git a/llepe/llepe.py b/llepe/llepe.py
index 01d7cfa..d397ce6 100644
--- a/llepe/llepe.py
+++ b/llepe/llepe.py
@@ -261,6 +261,8 @@ class LLEPE:
dependent_param is a function of.
See example code for usage.
+ :param custom_objects_dict: (dict) dictionary containing custom objects
+ format: {: