Source code for tad_mctc.batch.mask.atoms

# This file is part of tad-mctc.
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# SPDX-Identifier: Apache-2.0
# Copyright (C) 2024 Grimme Group
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# Licensed under the Apache License, Version 2.0 (the "License");
# you may not use this file except in compliance with the License.
# You may obtain a copy of the License at
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#     http://www.apache.org/licenses/LICENSE-2.0
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# Unless required by applicable law or agreed to in writing, software
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"""
Batch Utility: Atom Masks
=========================

Functions for creating masks that discern between padding and actual values.
"""

from __future__ import annotations

from ...typing import Tensor

__all__ = ["real_atoms"]


# scripting or tracing does not improve performance


def real_atoms(numbers: Tensor) -> Tensor:
    """
    Create a mask for atoms, discerning padding and actual atoms.
    Padding value is zero.

    Parameters
    ----------
    numbers : Tensor
        Atomic numbers for all atoms.

    Returns
    -------
    Tensor
        Mask for atoms that discerns padding and real atoms.
    """
    return numbers != 0