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FIX: fix dataplot for ternary cases with __HYPERPLANE__ (#252)
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The presence of `__HYPERPLANE__` overall compositions in datasets was causing the dimensionality of tie-regions to be artificially increased. For example, a 3 phase region with an additional `__HYPERPLANE__` overall composition was being categorized as a 4 phase region and not plotted. This did not affect binary dataplotting because we did not differently depending on the number of phases in tie-regions (in ternary dataplotting we draw three phase regions as red tie-triangles).
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@bocklund
bocklund authored Jan 14, 2024
1 parent 133befe commit 85a0079
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3 changes: 2 additions & 1 deletion espei/core_utils.py
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Expand Up @@ -227,7 +227,8 @@ def ravel_zpf_values(desired_data, independent_comps, conditions=None):
this_equilibrium.append((phase_name, comp_dict, data['reference']))

# add this set of equilibrium phases to the correct key in the equilibria dict
n_phases_in_equilibrium = len(equilbrium)
# don't count __HYPERPLANE__ meta phases towards dimensionality of tie-region
n_phases_in_equilibrium = len(list(filter(lambda eq: eq[0] != "__HYPERPLANE__", equilbrium)))
list_of_n_phase_equilibria = equilibria_dict.get(n_phases_in_equilibrium, [])
list_of_n_phase_equilibria.append(this_equilibrium)
equilibria_dict[n_phases_in_equilibrium] = list_of_n_phase_equilibria
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3 changes: 3 additions & 0 deletions espei/plot.py
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Expand Up @@ -347,6 +347,9 @@ def dataplot(comps, phases, conds, datasets, tielines=True, ax=None, plot_kwargs
# plot the scatter points for the right phases
x_points, y_points = [], []
for phase_name, comp_dict, ref_key in eq:
if phase_name == "__HYPERPLANE__":
# Don't plot the overall compositions for tie-triangles
continue
x_val, y_val = comp_dict[x], comp_dict[y]
x_points.append(x_val)
y_points.append(y_val)
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59 changes: 59 additions & 0 deletions tests/test_plotting.py
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Expand Up @@ -42,6 +42,65 @@ def test_dataplot_runs_ternary_isothermal(datasets_db):
plt.close(fig)


def test_comprehensive_binary_dataplot_test(datasets_db):
"""Test that dataplot runs for a large variety of cases."""
datasets_db.insert_multiple([
{"reference": "One-phase", "comment": "", "components": ["A", "B"], "phases": ["ALPHA"], "conditions": {"P": 101325,"T": 300}, "output": "ZPF", "values": [[["ALPHA", ["B"], [0.5]]]]},
{"reference": "One-phase w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA"], "conditions": {"P": 101325,"T": 400}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [0.5]]]]},
{"reference": "One-phase (null) w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA"], "conditions": {"P": 101325,"T": 500}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [None]]]]},
{"reference": "Two-phase", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 600}, "output": "ZPF", "values": [[["ALPHA", ["B"], [0.25]], ["BETA", ["B"], [0.75]]]]},
{"reference": "Two-phase (1 null)", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 700}, "output": "ZPF", "values": [[["ALPHA", ["B"], [None]], ["BETA", ["B"], [0.75]]]]},
{"reference": "Two-phase w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 800}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [0.25]], ["BETA", ["B"], [0.75]]]]},
{"reference": "Two-phase (1 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 900}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [None]], ["BETA", ["B"], [0.75]]]]},
{"reference": "Two-phase (2 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [None]], ["BETA", ["B"], [None]]]]},
{"reference": "Three-phase", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1100}, "output": "ZPF", "values": [[["ALPHA", ["B"], [0.25]], ["BETA", ["B"], [0.625]], ["GAMMA", ["B"], [0.75]]]]},
{"reference": "Three-phase (1 null)", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1100}, "output": "ZPF", "values": [[["ALPHA", ["B"], [None]], ["BETA", ["B"], [0.625]], ["GAMMA", ["B"], [0.75]]]]},
{"reference": "Three-phase (2 null)", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1200}, "output": "ZPF", "values": [[["ALPHA", ["B"], [None]], ["BETA", ["B"], [None]], ["GAMMA", ["B"], [0.75]]]]},
{"reference": "Three-phase w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1300}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [0.25]], ["BETA", ["B"], [0.625]], ["GAMMA", ["B"], [0.75]]]]},
{"reference": "Three-phase (1 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1400}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [None]], ["BETA", ["B"], [0.625]], ["GAMMA", ["B"], [0.75]]]]},
{"reference": "Three-phase (2 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1500}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [None]], ["BETA", ["B"], [None]], ["GAMMA", ["B"], [0.75]]]]},
{"reference": "Three-phase (3 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1600}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B"], [0.5]], ["ALPHA", ["B"], [None]], ["BETA", ["B"], [None]], ["GAMMA", ["B"], [None]]]]},
])

comps = ["A", "B"]
phases = ["ALPHA", "BETA", "GAMMA"]
conds = {v.P: 101325, v.T: (200, 1700, 10), v.X('B'): (0, 1, 0.01)}
fig, ax = plt.subplots()
dataplot(comps, phases, conds, datasets_db, ax=ax)
# fig.savefig('test_comprehensive_binary_dataplot_test.png', bbox_inches="tight")
plt.close(fig)


def test_comprehensive_ternary_dataplot_test(datasets_db):
"""Test that dataplot runs for a large variety of cases."""
datasets_db.insert_multiple([
{"reference": "One-phase", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["ALPHA", ["B", "C"], [0.05, 0.05]]]]},
{"reference": "One-phase w/ HYPERPLANE", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.10, 0.05]], ["ALPHA", ["B", "C"], [0.10, 0.05]]]]},
{"reference": "One-phase (null) w/ HYPERPLANE", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.05, 0.10]], ["ALPHA", ["B", "C"], [None, None]]]]},

{"reference": "Two-phase", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["ALPHA", ["B", "C"], [0.30, 0.05]], ["BETA", ["B", "C"], [0.60, 0.05]]]]},
{"reference": "Two-phase (1 null)", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [0.40, 0.10]]]]},
{"reference": "Two-phase w/ HYPERPLANE", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.4, 0.15]], ["ALPHA", ["B", "C"], [0.10, 0.15]], ["BETA", ["B", "C"], [0.70, 0.15]]]]},
{"reference": "Two-phase (1 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.35, 0.20]], ["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [0.5, 0.20]]]]},
{"reference": "Two-phase (2 null) w/ HYPERPLANE", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.3, 0.25]], ["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [None, None]]]]},

{"reference": "Three-phase", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["ALPHA", ["B", "C"], [0.2, 0.40]], ["BETA", ["B", "C"], [0.5, 0.40]], ["GAMMA", ["B", "C"], [0.275, 0.45]]]]},
{"reference": "Three-phase (1 null)", "comment": "Doesn't plot", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [0.1, 0.45]], ["GAMMA", ["B", "C"], [0.3, 0.45]]]]},
{"reference": "Three-phase (2 null)", "comment": "Doesn't plot", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [None, None]], ["GAMMA", ["B", "C"], [0.40, 0.50]]]]},
{"reference": "Three-phase w/ HYPERPLANE", "comment": "", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.10, 0.775]], ["ALPHA", ["B", "C"], [0.05, 0.75]], ["BETA", ["B", "C"], [0.15, 0.75]], ["GAMMA", ["B", "C"], [0.10, 0.80]]]]},
{"reference": "Three-phase (1 null) w/ HYPERPLANE", "comment": "Doesn't plot", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.5, 0.80]], ["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [0.10, 0.80]], ["GAMMA", ["B", "C"], [0.15, 0.80]]]]},
{"reference": "Three-phase (2 null) w/ HYPERPLANE", "comment": "Doesn't plot", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.05, 0.85]], ["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [None, None]], ["GAMMA", ["B", "C"], [0.10, 0.85]]]]},
{"reference": "Three-phase (3 null) w/ HYPERPLANE", "comment": "Doesn't plot", "components": ["A", "B", "C"], "phases": ["ALPHA", "BETA", "GAMMA"], "conditions": {"P": 101325,"T": 1000}, "output": "ZPF", "values": [[["__HYPERPLANE__", ["B", "C"], [0.05, 0.90]], ["ALPHA", ["B", "C"], [None, None]], ["BETA", ["B", "C"], [None, None]], ["GAMMA", ["B", "C"], [None, None]]]]},
])

comps = ["A", "B", "C"]
phases = ["ALPHA", "BETA", "GAMMA"]
conds = {v.P: 101325, v.T: 1000, v.X('B'): (0, 1, 0.01), v.X('C'): (0, 1, 0.01)}
fig, ax = plt.subplots(subplot_kw=dict(projection="triangular"))
dataplot(comps, phases, conds, datasets_db, ax=ax)
# fig.savefig('test_comprehensive_ternary_dataplot_test.png', bbox_inches="tight")
plt.close(fig)


def test_plot_interaction_runs(datasets_db):
"""Test that plot_interaction runs without an error."""
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