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Making outputs from power spectrum standardized #91

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Making outputs from power spectrum standardized #91

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aa0102a
Making outputs from power spectrum standardized
rosecers Apr 13, 2026
60f5d09
add logic for giving np.array outputs and require specification if te…
arthur-lin1027 Apr 13, 2026
68f84e8
lint
arthur-lin1027 Apr 13, 2026
d9895e5
add assert msg
arthur-lin1027 Apr 13, 2026
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16 changes: 13 additions & 3 deletions anisoap/representations/ellipsoidal_density_projection.py
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Original file line number Diff line number Diff line change
Expand Up @@ -683,7 +683,12 @@ def transform(
return features

def power_spectrum(
self, frames, mean_over_samples=True, show_progress=False, rust_moments=True
self,
frames,
mean_over_samples=True,
show_progress=False,
rust_moments=True,
return_tensormap=False,
):
"""Helper function to compute the power spectrum of AniSOAP

Expand Down Expand Up @@ -711,6 +716,10 @@ def power_spectrum(

"""

# if mean over samples == return tmap then error out - return tmap can only be true when mean-over-samples is false.
assert not (
mean_over_samples and return_tensormap
), "cannot set return_tensormap to true if mean_over_samples is true"
# Initialize the Clebsch Gordan calculator for the angular component.
mycg = ClebschGordanReal(self.max_angular)

Expand All @@ -725,7 +734,6 @@ def power_spectrum(
"positions",
"numbers",
]

# Checks if the sample contains all necessary information for computation of power spectrum
for index, frame in enumerate(frames):
array = frame.arrays
Expand Down Expand Up @@ -760,5 +768,7 @@ def power_spectrum(
[block.values.squeeze() for block in x_asoap_raw.blocks()]
)
return x_asoap_raw
else:
elif return_tensormap:
return mvg_nu2
else:
return mvg_nu2.block().values.squeeze()
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