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Update llepe.py

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titusquah
2021-03-24 22:42:24 -06:00
parent a9a13dfbf5
commit e66989a4cd
1 changed files with 9 additions and 9 deletions
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llepe/llepe.py
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@@ -74,7 +74,7 @@ class LLEPE:
Naming does not matter, just the order.
Where {ES_1}-{ES_N} are the extracted species names of interest
i.e. Nd, Pr, La, etc.
e.g. Nd, Pr, La, etc.
Below is an explanation of the columns.
@@ -111,12 +111,12 @@ class LLEPE:
In aqueous phase: aq_solvent_name, H+, OH-, Cl-, ES_1, ES_2, ..., ES_N
(ES_1-ES_N) represent ES ion names i.e. Nd+++, Pr+++
(ES_1-ES_N) represent ES ion names e.g. Nd+++, Pr+++
In organic phase : extractant_name, diluant_name, ES_1, ES_2, ..., ES_N
(ES_1-ES_N) represent ES complex names
i.e. Nd(H(A)2)3(org), Pr(H(A)2)3(org)
e.g. Nd(H(A)2)3(org), Pr(H(A)2)3(org)
:param phase_names: (list) names of phases in xml file
@@ -131,7 +131,7 @@ class LLEPE:
:param extracted_species_list: (list) names of extracted species elements.
If ``None``, extracted_species_list will be extracted_species_ion_names
without '+' i.e. 'Nd+++'->'Nd'
without '+' e.g. 'Nd+++'->'Nd'
:param aq_solvent_rho: (float) density of solvent (g/L)
@@ -202,7 +202,7 @@ class LLEPE:
| ES distribution ratio | predicted_dict['{ES}_d_eq'] |
+---------------------------+--------------------------------+
Replace "{ES}" with extracted species element i.e. Nd, La, etc.
Replace "{ES}" with extracted species element e.g. Nd, La, etc.
For measured values, use the same names, but
replace ``predicted_dict`` with ``measured_df``
@@ -781,7 +781,7 @@ class LLEPE:
extracted_species_charges * extracted_species_moles)
anion_moles = extracted_species_charge_sum + h_plus_moles
# TODO: Replace feed_vol in line 785 and line 787 with
# oa_ratio*feed_vol (oa_ratio from restructured DataFrame)
# row['oa_ratio']*feed_vol (oa_ratio from restructured DataFrame)
extractant_moles = feed_vol * row['z_i']
extractant_vol = extractant_moles * extractant_mw / extractant_rho
diluant_vol = feed_vol - extractant_vol
@@ -940,7 +940,7 @@ class LLEPE:
self._custom_objects_dict = custom_objects_dict
return None
# TODO: Change DataFrame strucutre to contain info whether to set
# TODO: Change DataFrame structure to contain info whether to set
# equilibrium pH to measured value. Will be useful for saponification
# TODO: Find way to add saponification to model.
# Maybe use fsolve to match experimental equilibrium pH
@@ -1264,7 +1264,7 @@ class LLEPE:
Default compared value is {ES_1}_aq_eq
:param compared_value: (str) Quantity to compare predicted and
experimental data. Can be any column containing "eq" in exp_df i.e.
experimental data. Can be any column containing "eq" in exp_df e.g.
h_eq, z_eq, {ES}_d_eq, etc.
:param plot_title: (str or boolean)
@@ -1402,7 +1402,7 @@ class LLEPE:
Closer to 1, the better the model's predictions.
:param compared_value: (str) Quantity to compare predicted and
experimental data. Can be any column containing "eq" in exp_df i.e.
experimental data. Can be any column containing "eq" in exp_df e.g.
h_eq, z_eq, {ES}_d_eq, etc. default is {ES}_aq_eq
"""
exp_df = self.get_exp_df()