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Merged
dweindl merged 2 commits into from
Dec 18, 2024
Merged

petab.calculate: compare all common columns #347

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petab.calculate: compare all common columns
dweindl Dec 18, 2024
82f392d
Merge branch 'develop' into calculate_all_cols
dweindl Dec 18, 2024
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20 changes: 12 additions & 8 deletions petab/v1/calculate.py
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Original file line number Diff line number Diff line change
Expand Up @@ -106,10 +106,7 @@ def calculate_residuals_for_table(
)
residual_df[RESIDUAL] = residual_df[RESIDUAL].astype("float64")
# matching columns
compared_cols = set(MEASUREMENT_DF_COLS)
compared_cols -= {MEASUREMENT}
compared_cols &= set(measurement_df.columns)
compared_cols &= set(simulation_df.columns)
compared_cols = set(measurement_df.columns) & set(simulation_df.columns)

# compute noise formulas for observables
noise_formulas = get_symbolic_noise_formulas(observable_df)
Expand All @@ -127,6 +124,16 @@ def calculate_residuals_for_table(
raise ValueError(
f"Could not find simulation for measurement {row}."
)
# if we have multiple matches, check that the rows are all identical
elif (
mask.sum() > 1
and simulation_df.loc[mask].drop_duplicates().shape[0] > 1
):
raise ValueError(
f"Multiple different simulations found for measurement "
f"{row}:\n{simulation_df.loc[mask]}"
)

simulation = simulation_df.loc[mask][SIMULATION].iloc[0]
if scale:
# apply scaling
Expand Down Expand Up @@ -343,10 +350,7 @@ def calculate_llh_for_table(
llhs = []

# matching columns
compared_cols = set(MEASUREMENT_DF_COLS)
compared_cols -= {MEASUREMENT}
compared_cols &= set(measurement_df.columns)
compared_cols &= set(simulation_df.columns)
compared_cols = set(measurement_df.columns) & set(simulation_df.columns)

# compute noise formulas for observables
noise_formulas = get_symbolic_noise_formulas(observable_df)
Expand Down
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