64099a1d2d671705cd9d4a18f9413f4c3569bc86,deepchem/models/tensorgraph/layers.py,NeighborList,get_neighbor_cells,#NeighborList#Any#,3607

Before Change

      (n_cells, n_nbr_cells)
    
    ndim, n_cells = self.ndim, self.n_cells
    n_nbr_cells = self._get_num_nbrs()
    // Tile cells to form arrays of size (n_cells*n_cells, ndim)
    // Two tilings (a, b, c, a, b, c, ...) vs. (a, a, a, b, b, b, etc.)
    // Tile (a, a, a, b, b, b, etc.)
    tiled_centers = tf.reshape(
        tf.tile(cells, (1, n_cells)), (n_cells * n_cells, ndim))
    // Tile (a, b, c, a, b, c, ...)
    tiled_cells = tf.tile(cells, (n_cells, 1))

    coords_vec = tf.reduce_sum((tiled_centers - tiled_cells)**2, axis=1)
    coords_norm = tf.reshape(coords_vec, (n_cells, n_cells))
    closest_inds = tf.nn.top_k(-coords_norm, k=n_nbr_cells)[1]

    return closest_inds

  def get_cells(self):

After Change

    nbr_cells: tf.Tensor
      (n_cells, n_nbr_cells)
    
    return self._get_layer(False).get_neighbor_cells(cells)

  def get_cells(self):
    Returns the locations of all grid points in box.

Instances