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removed 'r' when accessing package files

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titusquah
2020-07-14 17:43:54 -06:00
parent 18ba8dda20
commit 511472d2c4
3 changed files with 28 additions and 20 deletions
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18
docs/Examples/iterative_fitter.py
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@@ -15,7 +15,7 @@ meas_pitzer_param_df = pd.read_csv("../../data/csvs/may_pitzer_params.csv")
labeled_data = pd.read_csv("../../data/csvs/"
"zeroes_removed_PC88A_HCL_NdPrCeLaDySmY.csv")
exp_data = labeled_data.drop(labeled_data.columns[0], axis=1)
xml_file = "../../data/xmls/PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
xml_file = "PC88A_HCL_NdPrCeLaDySmY_w_pitzer.xml"
eps = 1e-4
mini_eps = 1e-8
x_guesses = [[-5178500.0, -1459500.0],
@@ -103,8 +103,10 @@ while rel_diff > 1e-4:
'aq_solvent_name': 'H2O(L)',
'extractant_name': '(HA)2(org)',
'diluant_name': 'dodecane',
'complex_names': ['{0}(H(A)2)3(org)'.format(species)],
'extracted_species_ion_names': ['{0}+++'.format(species)],
'complex_names': ['{0}(H(A)2)3(org)'.format(species)
for species in species_list],
'extracted_species_ion_names': ['{0}+++'.format(species)
for species in species_list],
'aq_solvent_rho': 1000.0,
'extractant_rho': 960.0,
'diluant_rho': 750.0,
@@ -172,8 +174,8 @@ while rel_diff > 1e-4:
pitzer_guess_dict[pitzer_param].append(value)
if i > 2:
mini_rel_diff1 = np.abs(value_list[-1]
- value_list[-2])/(
np.abs(value_list[-2]))
- value_list[-2]) / (
np.abs(value_list[-2]))
mini_rel_diff2 = np.abs(value_list[-2] - value_list[-3]) / (
np.abs(value_list[-3]))
if mini_rel_diff1 < mini_eps and mini_rel_diff2 < mini_eps:
@@ -184,11 +186,7 @@ while rel_diff > 1e-4:
output_df = pd.DataFrame(output_dict)
old_row = output_df.iloc[-2, :].values[3:]
new_row = output_df.iloc[-1, :].values[3:]
rel_diff = np.sum(np.abs(new_row - old_row)/np.abs(old_row))
rel_diff = np.sum(np.abs(new_row - old_row) / np.abs(old_row))
output_dict['rel_diff'].append(rel_diff)
output_df = pd.DataFrame(output_dict)
output_df.to_csv('outputs/iterative_fitter_output_df.csv')