yapf (c9646fba) · Commits · 钟慕尧 / deepchem

deepchem/models/tensorgraph/layers.py

+6 −6

Original line number	Diff line number	Diff line
		@@ -68,8 +68,8 @@ class Layer(object):
		def shape(self):
		"""Get the shape of this Layer's output."""
		if '_shape' not in dir(self):
		raise NotImplementedError("%s: shape is not known" %
		self.__class__.__name__)
		raise NotImplementedError(
		"%s: shape is not known" % self.__class__.__name__)
		return self._shape

		def _get_input_tensors(self, in_layers, reshape=False):
		@@ -1731,8 +1731,8 @@ class NeighborList(Layer):
		# List of length N_atoms each of shape (M_nbrs)
		padded_dists = [
		tf.reduce_sum((atom_coord - padded_nbr_coord)**2, axis=1)
		for (atom_coord, padded_nbr_coord
		) in zip(atom_coords, padded_nbr_coords)
		for (atom_coord,
		padded_nbr_coord) in zip(atom_coords, padded_nbr_coords)
		]

		padded_closest_nbrs = [
		@@ -1743,8 +1743,8 @@ class NeighborList(Layer):
		# N_atoms elts of size (M_nbrs,) each
		padded_neighbor_list = [
		tf.gather(padded_atom_nbrs, padded_closest_nbr)
		for (padded_atom_nbrs, padded_closest_nbr
		) in zip(padded_nbrs, padded_closest_nbrs)
		for (padded_atom_nbrs,
		padded_closest_nbr) in zip(padded_nbrs, padded_closest_nbrs)
		]

		neighbor_list = tf.stack(padded_neighbor_list)