@ -85,10 +85,11 @@
< ul >
< li class = "toctree-l1" > < a class = "reference internal" href = "../../guide/install.html" > Installation< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "../../guide/quickstart.html" > Getting Started< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "../../guide/about.html" > About< / a > < / li >
< / ul >
< p class = "caption" > < span class = "caption-text" > Searchers< / span > < / p >
< ul >
< li class = "toctree-l1" > < a class = "reference internal" href = "../../modules/ reeps .html"> LLEPE< / a > < / li >
< li class = "toctree-l1" > < a class = "reference internal" href = "../../modules/ LLEPE .html"> LLEPE< / a > < / li >
< / ul >
@ -152,7 +153,11 @@
< div itemprop = "articleBody" >
< h1 > Source code for llepe.llepe< / h1 > < div class = "highlight" > < pre >
< span > < / span > < span class = "kn" > from< / span > < span class = "nn" > datetime< / span > < span class = "kn" > import< / span > < span class = "n" > datetime< / span >
< span > < / span > < span class = "c1" > # LLEPE: Liquid-Liquid Equilibrium Parameter Estimator< / span >
< span class = "c1" > # Copyright (C) 2020, UChicago Argonne, LLC. All rights reserved.< / span >
< span class = "c1" > # Released under the modified BSD license. See LICENSE for more details.< / span >
< span class = "kn" > from< / span > < span class = "nn" > datetime< / span > < span class = "kn" > import< / span > < span class = "n" > datetime< / span >
< span class = "kn" > import< / span > < span class = "nn" > cantera< / span > < span class = "k" > as< / span > < span class = "nn" > ct< / span >
< span class = "kn" > import< / span > < span class = "nn" > pandas< / span > < span class = "k" > as< / span > < span class = "nn" > pd< / span >
< span class = "kn" > import< / span > < span class = "nn" > numpy< / span > < span class = "k" > as< / span > < span class = "nn" > np< / span >
@ -169,7 +174,7 @@
< span class = "kn" > from< / span > < span class = "nn" > .utils< / span > < span class = "kn" > import< / span > < span class = "n" > set_size< / span >
< div class = "viewcode-block" id = "LLEPE" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE"> [docs]< / a > < span class = "k" > class< / span > < span class = "nc" > LLEPE< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE"> [docs]< / a > < span class = "k" > class< / span > < span class = "nc" > LLEPE< / span > < span class = "p" > :< / span >
< span class = "sa" > r< / span > < span class = "sd" > " " " < / span >
< span class = "sd" > Liquid-Liquid Extraction Parameter estimator< / span >
@ -180,7 +185,7 @@
< span class = "sd" > must be the same order as they appear in the xml, complex_names and< / span >
< span class = "sd" > extracted_species_ion_names.< / span >
< span class = "sd" > For example, say in exp_csv_filename' s csv , ES_1 is Nd ES_2 is Pr,< / span >
< span class = "sd" > For example, say in exp_data , ES_1 is Nd ES_2 is Pr,< / span >
< span class = "sd" > and< / span >
< span class = "sd" > .. code-block:: python< / span >
@ -191,7 +196,7 @@
< span class = "sd" > Then:< / span >
< span class = "sd" > The csvs column ordering must be :< / span >
< span class = "sd" > The exp_data column ordering must be (names do not matter) :< / span >
< span class = "sd" > [h_i, h_eq, z_i, z_eq, Nd_aq_i, Nd_aq_eq, Nd_d_eq,< / span >
< span class = "sd" > Pr_aq_i, Pr_aq_eq, Pr_d_eq]< / span >
@ -224,7 +229,7 @@
< span class = "sd" > Naming does not matter, just the order.< / span >
< span class = "sd" > Where {ES_1}-{ES_N} are the extracted species names of interest< / span >
< span class = "sd" > i. e. Nd, Pr, La, etc.< / span >
< span class = "sd" > e.g . Nd, Pr, La, etc.< / span >
< span class = "sd" > Below is an explanation of the columns.< / span >
@ -261,12 +266,12 @@
< span class = "sd" > In aqueous phase: aq_solvent_name, H+, OH-, Cl-, ES_1, ES_2, ..., ES_N< / span >
< span class = "sd" > (ES_1-ES_N) represent ES ion names i. e. Nd+++, Pr+++< / span >
< span class = "sd" > (ES_1-ES_N) represent ES ion names e.g . Nd+++, Pr+++< / span >
< span class = "sd" > In organic phase : extractant_name, diluant_name, ES_1, ES_2, ..., ES_N< / span >
< span class = "sd" > (ES_1-ES_N) represent ES complex names< / span >
< span class = "sd" > i. e. Nd(H(A)2)3(org), Pr(H(A)2)3(org)< / span >
< span class = "sd" > e.g . Nd(H(A)2)3(org), Pr(H(A)2)3(org)< / span >
< span class = "sd" > :param phase_names: (list) names of phases in xml file< / span >
@ -281,7 +286,7 @@
< span class = "sd" > :param extracted_species_list: (list) names of extracted species elements.< / span >
< span class = "sd" > If ``None``, extracted_species_list will be extracted_species_ion_names< / span >
< span class = "sd" > without ' +' i. e. ' Nd+++' -> ' Nd' < / span >
< span class = "sd" > without ' +' e.g . ' Nd+++' -> ' Nd' < / span >
< span class = "sd" > :param aq_solvent_rho: (float) density of solvent (g/L)< / span >
@ -352,7 +357,7 @@
< span class = "sd" > | ES distribution ratio | predicted_dict[' {ES}_d_eq' ] |< / span >
< span class = "sd" > +---------------------------+--------------------------------+< / span >
< span class = "sd" > Replace " {ES}" with extracted species element i. e. Nd, La, etc.< / span >
< span class = "sd" > Replace " {ES}" with extracted species element e.g . Nd, La, etc.< / span >
< span class = "sd" > For measured values, use the same names, but< / span >
< span class = "sd" > replace ``predicted_dict`` with ``measured_df``< / span >
@ -526,7 +531,8 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _predicted_dict< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span >
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > update_predicted_dict< / span > < span class = "p" > ()< / span >
< div class = "viewcode-block" id = "LLEPE.scipy_minimize" > < a class = "viewcode-back" href = "../../modules/reeps.html#llepe.LLEPE.scipy_minimize" > [docs]< / a > < span class = "nd" > @staticmethod< / span >
< span class = "c1" > # TODO: move scipy_minimize to optimizers< / span >
< div class = "viewcode-block" id = "LLEPE.scipy_minimize" > < a class = "viewcode-back" href = "../../modules/LLEPE.html#llepe.LLEPE.scipy_minimize" > [docs]< / a > < span class = "nd" > @staticmethod< / span >
< span class = "k" > def< / span > < span class = "nf" > scipy_minimize< / span > < span class = "p" > (< / span > < span class = "n" > objective< / span > < span class = "p" > ,< / span > < span class = "n" > x_guess< / span > < span class = "p" > ,< / span > < span class = "n" > optimizer_kwargs< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " The default optimizer for LLEPE< / span >
@ -560,7 +566,8 @@
< span class = "n" > est_parameters< / span > < span class = "o" > =< / span > < span class = "n" > res< / span > < span class = "o" > .< / span > < span class = "n" > x< / span >
< span class = "k" > return< / span > < span class = "n" > est_parameters< / span > < span class = "p" > ,< / span > < span class = "n" > res< / span > < span class = "o" > .< / span > < span class = "n" > fun< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.log_mean_squared_error" > < a class = "viewcode-back" href = "../../modules/reeps.html#llepe.LLEPE.log_mean_squared_error" > [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > log_mean_squared_error< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > predicted_dict< / span > < span class = "p" > ,< / span > < span class = "n" > meas_df< / span > < span class = "p" > ):< / span >
< span class = "c1" > # TODO: move log_mean_squared_error to objectives< / span >
< div class = "viewcode-block" id = "LLEPE.log_mean_squared_error" > < a class = "viewcode-back" href = "../../modules/LLEPE.html#llepe.LLEPE.log_mean_squared_error" > [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > log_mean_squared_error< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > predicted_dict< / span > < span class = "p" > ,< / span > < span class = "n" > meas_df< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Default objective function for LLEPE< / span >
< span class = "sd" > Returns the log mean squared error of< / span >
@ -584,14 +591,14 @@
< span class = "n" > obj< / span > < span class = "o" > =< / span > < span class = "n" > np< / span > < span class = "o" > .< / span > < span class = "n" > sum< / span > < span class = "p" > (< / span > < span class = "n" > log_diff< / span > < span class = "p" > )< / span >
< span class = "k" > return< / span > < span class = "n" > obj< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_exp_df" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_exp_df"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_exp_df< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "n" > pd< / span > < span class = "o" > .< / span > < span class = "n" > DataFrame< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_exp_df" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_exp_df"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_exp_df< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "n" > pd< / span > < span class = "o" > .< / span > < span class = "n" > DataFrame< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns the experimental DataFrame< / span >
< span class = "sd" > :return: (pd.DataFrame) Experimental data< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _exp_df< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_exp_df" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_exp_df"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_exp_df< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > exp_data< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_exp_df" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_exp_df"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_exp_df< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > exp_data< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Changes the experimental DataFrame to input exp_csv_filename data< / span >
< span class = "sd" > and renames columns to internal LLEPE names< / span >
@ -632,7 +639,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > update_predicted_dict< / span > < span class = "p" > ()< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_phases" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_phases"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_phases< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_phases" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_phases"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_phases< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Returns the list of Cantera solutions< / span >
@ -640,7 +647,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _phases< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_phases" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_phases"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_phases< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > phases_xml_filename< / span > < span class = "p" > ,< / span > < span class = "n" > phase_names< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_phases" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_phases"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_phases< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > phases_xml_filename< / span > < span class = "p" > ,< / span > < span class = "n" > phase_names< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change list of Cantera solutions by inputting< / span >
< span class = "sd" > new xml file name and phase names< / span >
@ -673,7 +680,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > update_predicted_dict< / span > < span class = "p" > ()< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_opt_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_opt_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_opt_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > dict< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_opt_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_opt_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_opt_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > dict< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Returns the dictionary containing optimization information< / span >
@ -682,7 +689,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _opt_dict< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_opt_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_opt_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_opt_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > opt_dict< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_opt_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_opt_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_opt_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > opt_dict< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Change the dictionary to input opt_dict.< / span >
@ -698,14 +705,14 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _opt_dict< / span > < span class = "o" > =< / span > < span class = "n" > opt_dict< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_aq_solvent_name" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_aq_solvent_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_aq_solvent_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_aq_solvent_name" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_aq_solvent_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_aq_solvent_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns aq_solvent_name< / span >
< span class = "sd" > :return: aq_solvent_name: (str) name of aqueous solvent in xml file< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _aq_solvent_name< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_aq_solvent_name" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_aq_solvent_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_aq_solvent_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > aq_solvent_name< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_aq_solvent_name" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_aq_solvent_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_aq_solvent_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > aq_solvent_name< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change aq_solvent_name to input aq_solvent_name< / span >
< span class = "sd" > :param aq_solvent_name: (str) name of aqueous solvent in xml file< / span >
@ -713,14 +720,14 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _aq_solvent_name< / span > < span class = "o" > =< / span > < span class = "n" > aq_solvent_name< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_extractant_name" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_extractant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extractant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_extractant_name" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_extractant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extractant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns extractant name< / span >
< span class = "sd" > :return: extractant_name: (str) name of extractant in xml file< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extractant_name< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_extractant_name" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_extractant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extractant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extractant_name< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_extractant_name" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_extractant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extractant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extractant_name< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Change extractant_name to input extractant_name< / span >
< span class = "sd" > :param extractant_name: (str) name of extractant in xml file< / span >
@ -728,13 +735,13 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extractant_name< / span > < span class = "o" > =< / span > < span class = "n" > extractant_name< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_diluant_name" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_diluant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_diluant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_diluant_name" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_diluant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_diluant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns diluant name< / span >
< span class = "sd" > :return: diluant_name: (str) name of diluant in xml file< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _diluant_name< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_diluant_name" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_diluant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_diluant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > diluant_name< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_diluant_name" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_diluant_name"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_diluant_name< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > diluant_name< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Change diluant_name to input diluant_name< / span >
@ -743,14 +750,14 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _diluant_name< / span > < span class = "o" > =< / span > < span class = "n" > diluant_name< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_complex_names" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_complex_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_complex_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_complex_names" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_complex_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_complex_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns list of complex names< / span >
< span class = "sd" > :return: complex_names: (list) names of complexes in xml file.< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _complex_names< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_complex_names" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_complex_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_complex_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > complex_names< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_complex_names" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_complex_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_complex_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > complex_names< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change complex names list to input complex_names< / span >
< span class = "sd" > :param complex_names: (list) names of complexes in xml file.< / span >
@ -758,7 +765,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _complex_names< / span > < span class = "o" > =< / span > < span class = "n" > complex_names< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_extracted_species_ion_names" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_extracted_species_ion_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extracted_species_ion_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_extracted_species_ion_names" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_extracted_species_ion_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extracted_species_ion_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns list of extracted species ion names< / span >
< span class = "sd" > :return: extracted_species_ion_names: (list) names of< / span >
@ -766,7 +773,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extracted_species_ion_names< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_extracted_species_ion_names" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_extracted_species_ion_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extracted_species_ion_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extracted_species_ion_names< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_extracted_species_ion_names" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_extracted_species_ion_names"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extracted_species_ion_names< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extracted_species_ion_names< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change list of extracted species ion names to input< / span >
< span class = "sd" > extracted_species_ion_names< / span >
@ -776,7 +783,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extracted_species_ion_names< / span > < span class = "o" > =< / span > < span class = "n" > extracted_species_ion_names< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_extracted_species_list" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_extracted_species_list"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extracted_species_list< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_extracted_species_list" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_extracted_species_list"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extracted_species_list< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > list< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns list of extracted species names< / span >
< span class = "sd" > :return: extracted_species_list: (list) names of extracted species in< / span >
@ -784,7 +791,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extracted_species_list< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_extracted_species_list" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_extracted_species_list"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extracted_species_list< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extracted_species_list< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_extracted_species_list" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_extracted_species_list"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extracted_species_list< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extracted_species_list< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change list of extracted species ion names to input< / span >
< span class = "sd" > extracted_species_ion_names< / span >
@ -794,14 +801,14 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extracted_species_list< / span > < span class = "o" > =< / span > < span class = "n" > extracted_species_list< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_aq_solvent_rho" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_aq_solvent_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_aq_solvent_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_aq_solvent_rho" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_aq_solvent_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_aq_solvent_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns aqueous solvent density (g/L)< / span >
< span class = "sd" > :return: aq_solvent_rho: (float) density of aqueous solvent< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _aq_solvent_rho< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_aq_solvent_rho" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_aq_solvent_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_aq_solvent_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > aq_solvent_rho< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_aq_solvent_rho" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_aq_solvent_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_aq_solvent_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > aq_solvent_rho< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Changes aqueous solvent density (g/L) to input aq_solvent_rho< / span >
< span class = "sd" > :param aq_solvent_rho: (float) density of aqueous solvent< / span >
@ -809,14 +816,14 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _aq_solvent_rho< / span > < span class = "o" > =< / span > < span class = "n" > aq_solvent_rho< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_extractant_rho" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_extractant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extractant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_extractant_rho" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_extractant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_extractant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns extractant density (g/L)< / span >
< span class = "sd" > :return: extractant_rho: (float) density of extractant< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extractant_rho< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_extractant_rho" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_extractant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extractant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extractant_rho< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_extractant_rho" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_extractant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_extractant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > extractant_rho< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Changes extractant density (g/L) to input extractant_rho< / span >
< span class = "sd" > :param extractant_rho: (float) density of extractant< / span >
@ -824,14 +831,14 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _extractant_rho< / span > < span class = "o" > =< / span > < span class = "n" > extractant_rho< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_diluant_rho" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_diluant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_diluant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_diluant_rho" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_diluant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_diluant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "nb" > str< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns diluant density (g/L)< / span >
< span class = "sd" > :return: diluant_rho: (float) density of diluant< / span >
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _diluant_rho< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_diluant_rho" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_diluant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_diluant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > diluant_rho< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_diluant_rho" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_diluant_rho"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_diluant_rho< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > diluant_rho< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Changes diluant density (g/L) to input diluant_rho< / span >
< span class = "sd" > :param diluant_rho: (float) density of diluant< / span >
@ -839,7 +846,12 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _diluant_rho< / span > < span class = "o" > =< / span > < span class = "n" > diluant_rho< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_in_moles" > < a class = "viewcode-back" href = "../../modules/reeps.html#llepe.LLEPE.set_in_moles" > [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_in_moles< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > feed_vol< / span > < span class = "p" > ):< / span >
< span class = "c1" > # TODO: Change input DataFrame structure to contain information about< / span >
< span class = "c1" > # other species like NaCl< / span >
< span class = "c1" > # TODO: Change DataFrame structure to contain info about O/A ratio< / span >
< span class = "c1" > # TODO: Generalize code to more than just org and aq phase (3+ phases)< / span >
< span class = "c1" > # TODO: Handle multiple electrolytes ie. NO3- with Cl-< / span >
< div class = "viewcode-block" id = "LLEPE.set_in_moles" > < a class = "viewcode-back" href = "../../modules/LLEPE.html#llepe.LLEPE.set_in_moles" > [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_in_moles< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > feed_vol< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Function that initializes mole fractions to input feed_vol< / span >
< span class = "sd" > This function is called at initialization< / span >
@ -922,7 +934,9 @@
< span class = "k" > for< / span > < span class = "n" > extracted_species< / span > < span class = "ow" > in< / span > < span class = "n" > extracted_species_list< / span > < span class = "p" > ])< / span >
< span class = "n" > extracted_species_charge_sum< / span > < span class = "o" > =< / span > < span class = "n" > np< / span > < span class = "o" > .< / span > < span class = "n" > sum< / span > < span class = "p" > (< / span >
< span class = "n" > extracted_species_charges< / span > < span class = "o" > *< / span > < span class = "n" > extracted_species_moles< / span > < span class = "p" > )< / span >
< span class = "n" > chlorine_moles< / span > < span class = "o" > =< / span > < span class = "n" > extracted_species_charge_sum< / span > < span class = "o" > +< / span > < span class = "n" > h_plus_moles< / span >
< span class = "n" > anion_moles< / span > < span class = "o" > =< / span > < span class = "n" > extracted_species_charge_sum< / span > < span class = "o" > +< / span > < span class = "n" > h_plus_moles< / span >
< span class = "c1" > # TODO: Replace feed_vol in line 785 and line 787 with< / span >
< span class = "c1" > # row[' oa_ratio' ]*feed_vol (oa_ratio from restructured DataFrame)< / span >
< span class = "n" > extractant_moles< / span > < span class = "o" > =< / span > < span class = "n" > feed_vol< / span > < span class = "o" > *< / span > < span class = "n" > row< / span > < span class = "p" > [< / span > < span class = "s1" > ' z_i' < / span > < span class = "p" > ]< / span >
< span class = "n" > extractant_vol< / span > < span class = "o" > =< / span > < span class = "n" > extractant_moles< / span > < span class = "o" > *< / span > < span class = "n" > extractant_mw< / span > < span class = "o" > /< / span > < span class = "n" > extractant_rho< / span >
< span class = "n" > diluant_vol< / span > < span class = "o" > =< / span > < span class = "n" > feed_vol< / span > < span class = "o" > -< / span > < span class = "n" > extractant_vol< / span >
@ -932,7 +946,7 @@
< span class = "n" > species_moles_aq< / span > < span class = "o" > =< / span > < span class = "p" > [< / span > < span class = "n" > aq_phase_solvent_moles< / span > < span class = "p" > ,< / span >
< span class = "n" > h_plus_moles< / span > < span class = "p" > ,< / span >
< span class = "n" > hydroxide_ions< / span > < span class = "p" > ,< / span >
< span class = "n" > chlorine _moles< / span > < span class = "p" > ]< / span >
< span class = "n" > anion _moles< / span > < span class = "p" > ]< / span >
< span class = "n" > species_moles_aq< / span > < span class = "o" > .< / span > < span class = "n" > extend< / span > < span class = "p" > (< / span > < span class = "nb" > list< / span > < span class = "p" > (< / span > < span class = "n" > extracted_species_moles< / span > < span class = "p" > ))< / span >
< span class = "n" > species_moles_org< / span > < span class = "o" > =< / span > < span class = "p" > [< / span > < span class = "n" > extractant_moles< / span > < span class = "p" > ,< / span > < span class = "n" > diluant_moles< / span > < span class = "p" > ]< / span >
< span class = "n" > species_moles_org< / span > < span class = "o" > .< / span > < span class = "n" > extend< / span > < span class = "p" > (< / span > < span class = "nb" > list< / span > < span class = "p" > (< / span > < span class = "n" > complex_moles< / span > < span class = "p" > ))< / span >
@ -946,7 +960,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > update_predicted_dict< / span > < span class = "p" > ()< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_in_moles" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_in_moles"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_in_moles< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "n" > pd< / span > < span class = "o" > .< / span > < span class = "n" > DataFrame< / span > < span class = "p" > :< / span >
< div class = "viewcode-block" id = "LLEPE.get_in_moles" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_in_moles"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_in_moles< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > )< / span > < span class = "o" > -> < / span > < span class = "n" > pd< / span > < span class = "o" > .< / span > < span class = "n" > DataFrame< / span > < span class = "p" > :< / span >
< span class = "sd" > " " " Returns the in_moles DataFrame which contains the initial mole< / span >
< span class = "sd" > fractions of each species for each experiment< / span >
@ -954,7 +968,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _in_moles< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_objective_function" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_objective_function"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_objective_function< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > objective_function< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_objective_function" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_objective_function"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_objective_function< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > objective_function< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change objective function to input objective_function.< / span >
< span class = "sd" > See class docstring on " objective_function" for instructions< / span >
@ -979,7 +993,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _objective_function< / span > < span class = "o" > =< / span > < span class = "n" > objective_function< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_objective_function" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_objective_function"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_objective_function< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.get_objective_function" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_objective_function"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_objective_function< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Returns objective function< / span >
< span class = "sd" > :return: objective_function: (func) Objective function to quantify< / span >
@ -987,7 +1001,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _objective_function< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_optimizer" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_optimizer"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_optimizer< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > optimizer< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_optimizer" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_optimizer"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_optimizer< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > optimizer< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Change optimizer function to input optimizer.< / span >
< span class = "sd" > See class docstring on " optimizer" for instructions< / span >
@ -1012,7 +1026,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _optimizer< / span > < span class = "o" > =< / span > < span class = "n" > optimizer< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_optimizer" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_optimizer"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_optimizer< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.get_optimizer" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_optimizer"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_optimizer< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Returns objective function< / span >
< span class = "sd" > :return: optimizer: (func) Optimizer function to minimize objective< / span >
@ -1020,7 +1034,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _optimizer< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_temp_xml_file_path" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_temp_xml_file_path"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_temp_xml_file_path< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.get_temp_xml_file_path" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_temp_xml_file_path"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_temp_xml_file_path< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Returns path to temporary xml file.< / span >
< span class = "sd" > This xml file is a duplicate of the phases_xml_file name and is< / span >
@ -1031,7 +1045,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _temp_xml_file_path< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_temp_xml_file_path" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_temp_xml_file_path"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_temp_xml_file_path< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > temp_xml_file_path< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_temp_xml_file_path" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_temp_xml_file_path"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_temp_xml_file_path< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > temp_xml_file_path< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Changes temporary xml file path to input temp_xml_file_path.< / span >
< span class = "sd" > This xml file is a duplicate of the phases_xml_file name and is< / span >
@ -1043,7 +1057,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _temp_xml_file_path< / span > < span class = "o" > =< / span > < span class = "n" > temp_xml_file_path< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_dependant_params_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_dependant_params_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_dependant_params_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.get_dependant_params_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_dependant_params_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_dependant_params_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Returns the dependant_params_dict< / span >
@ -1052,7 +1066,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _dependant_params_dict< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_dependant_params_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_dependant_params_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_dependant_params_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > dependant_params_dict< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_dependant_params_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_dependant_params_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_dependant_params_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > dependant_params_dict< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Sets the dependant_params_dict< / span >
@ -1062,7 +1076,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _dependant_params_dict< / span > < span class = "o" > =< / span > < span class = "n" > dependant_params_dict< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_custom_objects_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_custom_objects_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_custom_objects_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.get_custom_objects_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_custom_objects_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_custom_objects_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Returns the custom_objects_dict< / span >
@ -1071,7 +1085,7 @@
< span class = "sd" > " " " < / span >
< span class = "k" > return< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _custom_objects_dict< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.set_custom_objects_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.set_custom_objects_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_custom_objects_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > custom_objects_dict< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.set_custom_objects_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.set_custom_objects_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > set_custom_objects_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > custom_objects_dict< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > Sets the custom_objects_dict< / span >
@ -1081,7 +1095,11 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _custom_objects_dict< / span > < span class = "o" > =< / span > < span class = "n" > custom_objects_dict< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.update_predicted_dict" > < a class = "viewcode-back" href = "../../modules/reeps.html#llepe.LLEPE.update_predicted_dict" > [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > update_predicted_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< span class = "c1" > # TODO: Change DataFrame structure to contain info whether to set< / span >
< span class = "c1" > # equilibrium pH to measured value. Will be useful for saponification< / span >
< span class = "c1" > # TODO: Find way to add saponification to model.< / span >
< span class = "c1" > # Maybe use fsolve to match experimental equilibrium pH< / span >
< div class = "viewcode-block" id = "LLEPE.update_predicted_dict" > < a class = "viewcode-back" href = "../../modules/LLEPE.html#llepe.LLEPE.update_predicted_dict" > [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > update_predicted_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< span class = "n" > phases_xml_filename< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > phase_names< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Function that computes the predicted equilibrium concentrations< / span >
@ -1148,7 +1166,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _predicted_dict< / span > < span class = "o" > =< / span > < span class = "n" > predicted_dict< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.get_predicted_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.get_predicted_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_predicted_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.get_predicted_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.get_predicted_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > get_predicted_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " Returns predicted dictionary of species concentrations< / span >
< span class = "sd" > that xml parameters predicts given current in_moles< / span >
@ -1212,7 +1230,7 @@
< span class = "n" > objective_values< / span > < span class = "o" > =< / span > < span class = "n" > objective_values< / span > < span class = "p" > [< / span > < span class = "mi" > 0< / span > < span class = "p" > ]< / span >
< span class = "k" > return< / span > < span class = "n" > objective_values< / span >
< div class = "viewcode-block" id = "LLEPE.fit" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.fit"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > fit< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< div class = "viewcode-block" id = "LLEPE.fit" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.fit"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > fit< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< span class = "n" > objective_function< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > optimizer< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > objective_kwargs< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
@ -1255,7 +1273,7 @@
< span class = "k" > return< / span > < span class = "n" > opt_dict< / span > < span class = "p" > ,< / span > < span class = "n" > obj_value< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.update_xml" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.update_xml"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > update_xml< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< div class = "viewcode-block" id = "LLEPE.update_xml" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.update_xml"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > update_xml< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< span class = "n" > info_dict< / span > < span class = "p" > ,< / span >
< span class = "n" > phases_xml_filename< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > dependant_params_dict< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ):< / span >
@ -1362,7 +1380,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > set_phases< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _phases_xml_filename< / span > < span class = "p" > ,< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _phase_names< / span > < span class = "p" > )< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.update_custom_objects_dict" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.update_custom_objects_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > update_custom_objects_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > info_dict< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.update_custom_objects_dict" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.update_custom_objects_dict"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > update_custom_objects_dict< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > info_dict< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > updates internal custom_objects_dict with info_dict< / span >
@ -1387,7 +1405,7 @@
< span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > _custom_objects_dict< / span > < span class = "o" > =< / span > < span class = "n" > custom_objects_dict< / span >
< span class = "k" > return< / span > < span class = "kc" > None< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.parity_plot" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.parity_plot"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > parity_plot< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< div class = "viewcode-block" id = "LLEPE.parity_plot" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.parity_plot"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > parity_plot< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span >
< span class = "n" > compared_value< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > c_data< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > c_label< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
@ -1401,7 +1419,7 @@
< span class = "sd" > Default compared value is {ES_1}_aq_eq< / span >
< span class = "sd" > :param compared_value: (str) Quantity to compare predicted and< / span >
< span class = "sd" > experimental data. Can be any column containing " eq" in exp_df i. e.< / span >
< span class = "sd" > experimental data. Can be any column containing " eq" in exp_df e.g .< / span >
< span class = "sd" > h_eq, z_eq, {ES}_d_eq, etc.< / span >
< span class = "sd" > :param plot_title: (str or boolean)< / span >
@ -1496,7 +1514,9 @@
< span class = "n" > filtered_meas< / span > < span class = "o" > =< / span > < span class = "n" > filtered_data< / span > < span class = "p" > [< / span > < span class = "s1" > ' meas' < / span > < span class = "p" > ]< / span >
< span class = "n" > filtered_pred< / span > < span class = "o" > =< / span > < span class = "n" > filtered_data< / span > < span class = "p" > [< / span > < span class = "s1" > ' pred' < / span > < span class = "p" > ]< / span >
< span class = "k" > if< / span > < span class = "nb" > len< / span > < span class = "p" > (< / span > < span class = "n" > filtered_pred< / span > < span class = "p" > )< / span > < span class = "o" > !=< / span > < span class = "mi" > 0< / span > < span class = "p" > :< / span >
< span class = "n" > ax< / span > < span class = "o" > .< / span > < span class = "n" > scatter< / span > < span class = "p" > (< / span > < span class = "n" > filtered_meas< / span > < span class = "p" > ,< / span > < span class = "n" > filtered_pred< / span > < span class = "p" > ,< / span > < span class = "n" > label< / span > < span class = "o" > =< / span > < span class = "n" > label< / span > < span class = "p" > )< / span >
< span class = "n" > ax< / span > < span class = "o" > .< / span > < span class = "n" > scatter< / span > < span class = "p" > (< / span > < span class = "n" > filtered_meas< / span > < span class = "p" > ,< / span >
< span class = "n" > filtered_pred< / span > < span class = "p" > ,< / span >
< span class = "n" > label< / span > < span class = "o" > =< / span > < span class = "n" > label< / span > < span class = "p" > )< / span >
< span class = "k" > if< / span > < span class = "n" > legend< / span > < span class = "p" > :< / span >
< span class = "n" > ax< / span > < span class = "o" > .< / span > < span class = "n" > legend< / span > < span class = "p" > (< / span > < span class = "n" > loc< / span > < span class = "o" > =< / span > < span class = "s1" > ' best' < / span > < span class = "p" > )< / span >
@ -1531,13 +1551,13 @@
< span class = "n" > plt< / span > < span class = "o" > .< / span > < span class = "n" > savefig< / span > < span class = "p" > (< / span > < span class = "n" > save_path< / span > < span class = "p" > ,< / span > < span class = "n" > bbox_inches< / span > < span class = "o" > =< / span > < span class = "s1" > ' tight' < / span > < span class = "p" > )< / span >
< span class = "k" > return< / span > < span class = "n" > fig< / span > < span class = "p" > ,< / span > < span class = "n" > ax< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.r_squared" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.r_squared"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > r_squared< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > compared_value< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ):< / span >
< div class = "viewcode-block" id = "LLEPE.r_squared" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.r_squared"> [docs]< / a > < span class = "k" > def< / span > < span class = "nf" > r_squared< / span > < span class = "p" > (< / span > < span class = "bp" > self< / span > < span class = "p" > ,< / span > < span class = "n" > compared_value< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " r-squared value comparing measured and predicted compared value< / span >
< span class = "sd" > Closer to 1, the better the model' s predictions.< / span >
< span class = "sd" > :param compared_value: (str) Quantity to compare predicted and< / span >
< span class = "sd" > experimental data. Can be any column containing " eq" in exp_df i. e.< / span >
< span class = "sd" > experimental data. Can be any column containing " eq" in exp_df e.g .< / span >
< span class = "sd" > h_eq, z_eq, {ES}_d_eq, etc. default is {ES}_aq_eq< / span >
< span class = "sd" > " " " < / span >
< span class = "n" > exp_df< / span > < span class = "o" > =< / span > < span class = "bp" > self< / span > < span class = "o" > .< / span > < span class = "n" > get_exp_df< / span > < span class = "p" > ()< / span >
@ -1571,7 +1591,7 @@
< span class = "n" > r_2< / span > < span class = "o" > =< / span > < span class = "p" > (< / span > < span class = "mi" > 1< / span > < span class = "o" > -< / span > < span class = "n" > num< / span > < span class = "o" > /< / span > < span class = "n" > den< / span > < span class = "p" > )< / span >
< span class = "k" > return< / span > < span class = "n" > r_2< / span > < / div >
< div class = "viewcode-block" id = "LLEPE.plot_3d_data" > < a class = "viewcode-back" href = "../../modules/ reeps .html#llepe.LLEPE.plot_3d_data"> [docs]< / a > < span class = "nd" > @staticmethod< / span >
< div class = "viewcode-block" id = "LLEPE.plot_3d_data" > < a class = "viewcode-back" href = "../../modules/ LLEPE .html#llepe.LLEPE.plot_3d_data"> [docs]< / a > < span class = "nd" > @staticmethod< / span >
< span class = "k" > def< / span > < span class = "nf" > plot_3d_data< / span > < span class = "p" > (< / span > < span class = "n" > x_data< / span > < span class = "p" > ,< / span >
< span class = "n" > y_data< / span > < span class = "p" > ,< / span >
< span class = "n" > z_data< / span > < span class = "p" > ,< / span >
@ -1581,6 +1601,8 @@
< span class = "n" > z_label< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ,< / span >
< span class = "n" > c_label< / span > < span class = "o" > =< / span > < span class = "kc" > None< / span > < span class = "p" > ):< / span >
< span class = "sd" > " " " < / span >
< span class = "sd" > THis is for plotting 3d scatter plots.< / span >
< span class = "sd" > We suggest use matplotlib' s ax.scatter to make 3d plots.< / span >
< span class = "sd" > :param x_data: (list) list of data for x axis< / span >
< span class = "sd" > :param y_data: (list) list of data for y axis< / span >
@ -1631,7 +1653,7 @@
< div role = "contentinfo" >
< p >
© Copyright 2020, Titus Quah, Nwike Iloeje
© Copyright 2020, UChicago Argonne, LLC.
< / p >
< / div >
titusquah
5 years ago