Batch Utility: Masks#
Functions for creating masks that discern between padding and actual values.
- tad_mctc.batch.mask.triples.real_triples(numbers, mask_diagonal=True, mask_self=True)[source]#
Create a mask for triples from atomic numbers. Padding value is zero.
- Parameters:
numbers (Tensor) – Atomic numbers for all atoms.
mask_diagonal (bool, optional) – Flag for also masking the diagonal, i.e., all pairs with the same indices. Defaults to True, i.e., writing False to the diagonal.
mask_self (bool, optional) – Flag for also masking all triples where at least two indices are identical. Defaults to True, i.e., writing False.
- Returns:
Mask for triples.
- Return type:
Tensor