power_spectrum2

anisoap/representations/ellipsoidal_density_projection.py

@@ -1,5 +1,6 @@
 import sys
 import warnings
+import metatensor
 from itertools import product
 
 import numpy as np
@@ -11,14 +12,19 @@
 from rascaline import NeighborList
 from scipy.spatial.transform import Rotation
 from tqdm.auto import tqdm
+from skmatter.preprocessing import StandardFlexibleScaler
 
 from anisoap.representations.radial_basis import (
     GTORadialBasis,
     MonomialBasis,
 )
 from anisoap.utils.moment_generator import *
 from anisoap.utils.spherical_to_cartesian import spherical_to_cartesian
-
+from anisoap.utils.metatensor_utils import (
+    cg_combine,
+    standardize_keys,
+    ClebschGordanReal
+)
 
 def pairwise_ellip_expansion(
     lmax,
@@ -646,3 +652,37 @@ def transform(self, frames, show_progress=False, normalize=True):
             return normalized_features
         else:
             return features
+    def power_spectrum(self, ell_frames, AniSOAP_HYPERS=None, mycg=None):
+        calculator = EllipsoidalDensityProjection(**AniSOAP_HYPERS)
+        if ell_frames is None:
+            raise ValueError("ell_frames cannot be none")
+        required_attributes = [
+            'c_diameter[1]',
+            'c_diameter[2]',
+            'c_diameter[3]',
+            'c_q',
+            'positions',
+            'species',
+            'quaternion'
+        ]
+        for index, frame in enumerate(ell_frames):
+            for attr in required_attributes:
+                if attr not in frame:
+                    raise ValueError(f"ell_frame at index {index} is missing a required attribute '{attr}'")
+
+        mvg_coeffs = calculator.transform(ell_frames, show_progress=True)
+        mvg_nu1 = standardize_keys(mvg_coeffs)
+        mvg_nu2 = cg_combine(
+            mvg_nu1,
+            mvg_nu1,
+            clebsch_gordan=mycg,
+            lcut=0,
+            other_keys_match=["types_center"]
+        )
+
+        x_asoap_raw = metatensor.sum_over_samples(mvg_nu2, sample_names="center")
+        x_asoap_raw = x_asoap_raw.block().values.squeeze()
+        x_asoap_scaler = StandardFlexibleScaler(column_wise=False).fit(x_asoap_raw)
+        x_asoap = x_asoap_scaler.transform(x_asoap_raw)
+
+        return x_asoap

notebooks/anisotropic_representations.ipynb

@@ -344,10 +344,10 @@
      "evalue": "No module named 'anisoap.representations.projection_coefficients_modified'",
      "output_type": "error",
      "traceback": [
-      "\u001b[0;31m---------------------------------------------------------------------------\u001b[0m",
-      "\u001b[0;31mModuleNotFoundError\u001b[0m                       Traceback (most recent call last)",
-      "Cell \u001b[0;32mIn [47], line 1\u001b[0m\n\u001b[0;32m----> 1\u001b[0m \u001b[38;5;28;01mfrom\u001b[39;00m \u001b[38;5;21;01manisoap\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mrepresentations\u001b[39;00m\u001b[38;5;21;01m.\u001b[39;00m\u001b[38;5;21;01mprojection_coefficients_modified\u001b[39;00m \u001b[38;5;28;01mimport\u001b[39;00m \u001b[38;5;241m*\u001b[39m\n",
-      "\u001b[0;31mModuleNotFoundError\u001b[0m: No module named 'anisoap.representations.projection_coefficients_modified'"
+      "\u001B[0;31m---------------------------------------------------------------------------\u001B[0m",
+      "\u001B[0;31mModuleNotFoundError\u001B[0m                       Traceback (most recent call last)",
+      "Cell \u001B[0;32mIn [47], line 1\u001B[0m\n\u001B[0;32m----> 1\u001B[0m \u001B[38;5;28;01mfrom\u001B[39;00m \u001B[38;5;21;01manisoap\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mrepresentations\u001B[39;00m\u001B[38;5;21;01m.\u001B[39;00m\u001B[38;5;21;01mprojection_coefficients_modified\u001B[39;00m \u001B[38;5;28;01mimport\u001B[39;00m \u001B[38;5;241m*\u001B[39m\n",
+      "\u001B[0;31mModuleNotFoundError\u001B[0m: No module named 'anisoap.representations.projection_coefficients_modified'"
      ]
     }
    ],