Batch Utility: Masks#
Functions for creating masks that discern between padding and actual values.
- tad_mctc.batch.mask.pairs.real_pairs(numbers, mask_diagonal=True)[source]#
Create a mask for pairs of atoms from atomic numbers, discerning padding and actual atoms. 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.
- Returns:
Mask for atom pairs that discerns padding and real atoms.
- Return type:
Tensor