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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. Naming does not matter, just the order.
Where {ES_1}-{ES_N} are the extracted species names of interest 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. 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 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 In organic phase : extractant_name, diluant_name, ES_1, ES_2, ..., ES_N
(ES_1-ES_N) represent ES complex names (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 :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. :param extracted_species_list: (list) names of extracted species elements.
If ``None``, extracted_species_list will be extracted_species_ion_names 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) :param aq_solvent_rho: (float) density of solvent (g/L)
@@ -202,7 +202,7 @@ class LLEPE:
| ES distribution ratio | predicted_dict['{ES}_d_eq'] | | 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 For measured values, use the same names, but
replace ``predicted_dict`` with ``measured_df`` replace ``predicted_dict`` with ``measured_df``
@@ -781,7 +781,7 @@ class LLEPE:
extracted_species_charges * extracted_species_moles) extracted_species_charges * extracted_species_moles)
anion_moles = extracted_species_charge_sum + h_plus_moles anion_moles = extracted_species_charge_sum + h_plus_moles
# TODO: Replace feed_vol in line 785 and line 787 with # 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_moles = feed_vol * row['z_i']
extractant_vol = extractant_moles * extractant_mw / extractant_rho extractant_vol = extractant_moles * extractant_mw / extractant_rho
diluant_vol = feed_vol - extractant_vol diluant_vol = feed_vol - extractant_vol
@@ -940,7 +940,7 @@ class LLEPE:
self._custom_objects_dict = custom_objects_dict self._custom_objects_dict = custom_objects_dict
return None 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 # equilibrium pH to measured value. Will be useful for saponification
# TODO: Find way to add saponification to model. # TODO: Find way to add saponification to model.
# Maybe use fsolve to match experimental equilibrium pH # Maybe use fsolve to match experimental equilibrium pH
@@ -1264,7 +1264,7 @@ class LLEPE:
Default compared value is {ES_1}_aq_eq Default compared value is {ES_1}_aq_eq
:param compared_value: (str) Quantity to compare predicted and :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. h_eq, z_eq, {ES}_d_eq, etc.
:param plot_title: (str or boolean) :param plot_title: (str or boolean)
@@ -1402,7 +1402,7 @@ class LLEPE:
Closer to 1, the better the model's predictions. Closer to 1, the better the model's predictions.
:param compared_value: (str) Quantity to compare predicted and :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 h_eq, z_eq, {ES}_d_eq, etc. default is {ES}_aq_eq
""" """
exp_df = self.get_exp_df() exp_df = self.get_exp_df()