def test_properties_substance_from_reaction(self):
reacLit2 = '''{
"TPMethods":[
{
"dr_ryzhenko_coeffs":{
"values":[
3.61,
1.563,
-193.7
]
},
"method":{
"10":"solute_eos_ryzhenko_gems"
}
}
],
"datasources":"Migdisov et al., 2016",
"equation":"LaSO4+_mi = La+3 + SO4-2",
"symbol":"LaSO4+_mi"
}'''
substLit2 = '''{
"symbol": "LaSO4+_mi",
"formula": "LaSO4+",
"reaction": "LaSO4+_mi"
}'''
db = thermofun.Database('pytests/mines16-sub-thermofun.json')
db.addReaction(reacLit2)
db.addSubstance(substLit2)
engine3 = thermofun.ThermoEngine(db)
assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").gibbs_energy.val == pytest.approx(-1426099.716850813, 1e-5, 1e-14)
assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").volume.val == pytest.approx(-1.883700250726727, 1e-5, 1e-14)
assert engine3.thermoPropertiesSubstance(473.15, 0, "LaSO4+_mi").entropy.val == pytest.approx(-168.47492835119232, 1e-5, 1e-14)
def on_dropdown_change(change):
if change['name'] == 'value' and (change['new'] != change['old']):
global db_file
origin.disabled = True
button.disabled = True
db_file = change['new']
global database
try:
database = fun.Database(db_file)
reaction_equations = []
for r in database.mapReactions().values():
reaction_equations.append(r.equation())
dfSelectReact[db_file] = multi_checkbox_widget(
database.mapReactions(), [
"logKr", "reaction_gibbs_energy", "reaction_enthalpy",
"reaction_entropy", "reaction_heat_capacity_cp",
"reaction_volume"
], reaction_equations)
dfSelectSubst[db_file] = multi_checkbox_widget(
database.mapSubstances(), [
"gibbs_energy", "enthalpy", "entropy",
"heat_capacity_cp", "volume"
])
dfInputReact[db_file] = input_reactions_widget(
database.mapSubstances(), [
"logKr", "reaction_gibbs_energy", "reaction_enthalpy",
"reaction_entropy", "reaction_heat_capacity_cp",
"reaction_volume"
])
# select_subst_n = multi_checkbox_widget(database.mapSubstances())
# select_react_n = multi_checkbox_widget(database.mapReactions())
# select_subst.children = dfSelectSubst[db_file].children
# select_react.children = dfSelectReact[db_file].children
#ndx = copy.deepcopy(tabs.selected_index)
tabs_new = make_tabs_3(
dfSelectSubst[db_file], dfSelectReact[db_file],
dfInputReact[db_file],
['Substances', 'Reactions', 'Write Reactions'])
tabs.children = tabs_new.children
#tabs.selected_index=ndx
with plot_out:
clear_output()
with plot3d_out:
clear_output()
with table_out:
clear_output()
except Exception as e:
with status_out:
clear_output(wait=True)
print(e)
origin.disabled = False
button.disabled = False
def on_button_clicked(b):
for i, f in enumerate(files):
progress.value = i+1
dfDatabase[f] = fun.Database(f)
reaction_equations = []
for r in dfDatabase[f].mapReactions().values():
reaction_equations.append(r.equation())
dfSelectSubst[f] = multi_checkbox_widget(dfDatabase[f].mapSubstances(), ["gibbs_energy","enthalpy","entropy","heat_capacity_cp","volume"])
dfSelectReact[f] = multi_checkbox_widget(dfDatabase[f].mapReactions(), ["logKr", "reaction_gibbs_energy","reaction_enthalpy","reaction_entropy","reaction_heat_capacity_cp", "reaction_volume"],
reaction_equations)
progress.value = i+1
#time.sleep(0.1)
with data_out:
clear_output(wait=True)
load_widgets(dfDatabase, dfSelectSubst, dfSelectReact)
def setUp(self):
self.database = thermofun.Database(
'pytests/test-database-thermofun.json')
def initialize_widgets():
dfDatabase = {}
dfSelectSubst = {}
dfSelectReact = {}
dfInputReact = {}
# global progress
# hbox=widgets.HBox(children=[progress])
# with progress_out:
# #display(widgets.IntSlider())
# display(hbox)
# display(progress_out)
# def on_button_clicked(b):
# for i, f in enumerate(files):
# progress.value = i+1
# dfDatabase[f] = fun.Database(f)
# reaction_equations = []
# for r in dfDatabase[f].mapReactions().values():
# reaction_equations.append(r.equation())
# dfSelectSubst[f] = multi_checkbox_widget(dfDatabase[f].mapSubstances(), ["gibbs_energy","enthalpy","entropy","heat_capacity_cp","volume"])
# dfSelectReact[f] = multi_checkbox_widget(dfDatabase[f].mapReactions(), ["logKr", "reaction_gibbs_energy","reaction_enthalpy","reaction_entropy","reaction_heat_capacity_cp", "reaction_volume"],
# reaction_equations)
# progress.value = i+1
# #time.sleep(0.1)
# with data_out:
# clear_output(wait=True)
# load_widgets(dfDatabase, dfSelectSubst, dfSelectReact)
# button.on_click(on_button_clicked)
global db_file
try:
database = fun.Database(db_file)
reaction_equations = []
for r in database.mapReactions().values():
reaction_equations.append(r.equation())
dfSelectReact[db_file] = multi_checkbox_widget(
database.mapReactions(), [
"logKr", "reaction_gibbs_energy", "reaction_enthalpy",
"reaction_entropy", "reaction_heat_capacity_cp",
"reaction_volume"
], reaction_equations)
dfSelectSubst[db_file] = multi_checkbox_widget(
database.mapSubstances(), [
"gibbs_energy", "enthalpy", "entropy", "heat_capacity_cp",
"volume"
])
dfInputReact[db_file] = input_reactions_widget(
database.mapSubstances(), [
"logKr", "reaction_gibbs_energy", "reaction_enthalpy",
"reaction_entropy", "reaction_heat_capacity_cp",
"reaction_volume"
])
except Exception as e:
with progress_out:
clear_output(wait=True)
print(e)
load_widgets(dfDatabase, dfSelectSubst, dfSelectReact, dfInputReact)