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More small plotting improvements #718

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Merged
avcopan merged 2 commits into from
Nov 10, 2025
Merged

More small plotting improvements #718

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8d5d1b9
Fix number formatting on axes with a small scale
avcopan Nov 7, 2025
c4a0160
Fix handling of NaN values by interpolator
avcopan Nov 7, 2025
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17 changes: 15 additions & 2 deletions src/autochem/util/plot.py
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Original file line number Diff line number Diff line change
Expand Up @@ -176,7 +176,13 @@ def regular_scale_axis(val_range: tuple[float, float]) -> alt.Axis:
:return: Axis
"""
val_min, val_max = val_range
fmt = ".1f" if (val_max - val_min) < 3 else ".0f"
val_scale = val_max - val_min
if val_scale < 1:
fmt = ".2f"
elif val_scale < 3:
fmt = ".1f"
else:
fmt = ".0f"
return alt.Axis(format=fmt)


Expand Down Expand Up @@ -302,10 +308,17 @@ def transformed_spline_interpolator(
:param x_data: X data
:return: Y interpolator
"""

def nan_(x: Any) -> np.ndarray:
return np.full_like(x, fill_value=np.nan, dtype=np.float64)

valid = np.isfinite(y_data)
x_data = np.compress(valid, x_data)
y_data = np.compress(valid, y_data)
interp_trans_ = CubicSpline(x_trans(x_data), y_trans(y_data))
try:
interp_trans_ = CubicSpline(x_trans(x_data), y_trans(y_data))
except ValueError:
return nan_

def interp_(x: Any) -> np.ndarray:
return np.asarray(y_trans_inv(interp_trans_(x_trans(x))))
Expand Down