pca_analysis(coord=None,
weights=None,
algorithm=' eigen ' ,
num_modes=4)
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Perform the PCA analysis.
- Parameters:
coord (list of numpy rank-2, Nx3 arrays) - The list of coordinates of all models to superimpose. The first
index is the models, the second is the atomic positions, and the
third is the xyz coordinates.
weights (list of float) - The weights for each structure.
algorithm (str) - The PCA algorithm to use (either 'eigen' or 'svd').
num_modes (int) - The number of PCA modes to calculate.
- Returns: numpy rank-1 array, numpy rank-3 array, numpy rank2 array
- The PCA values and vectors, and the per structure projections.
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