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# SPDX-FileCopyrightText: Copyright (c) 2023 - 2025 NVIDIA CORPORATION & AFFILIATES.
# SPDX-FileCopyrightText: All rights reserved.
# SPDX-License-Identifier: Apache-2.0
#
# 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
#
# http://www.apache.org/licenses/LICENSE-2.0
#
# Unless required by applicable law or agreed to in writing, software
# distributed under the License is distributed on an "AS IS" BASIS,
# WITHOUT WARRANTIES OR CONDITIONS OF ANY KIND, either express or implied.
# See the License for the specific language governing permissions and
# limitations under the License.
import logging
import numpy as np
import torch
from sklearn.neighbors import NearestNeighbors
from torch import Tensor
from physicsnemo.models.gnn_layers.utils import GraphType
from physicsnemo.utils.graphcast.graph_backend import DglGraphBackend, PyGGraphBackend
from .graph_utils import (
get_face_centroids,
latlon2xyz,
max_edge_length,
xyz2latlon,
)
from .icosahedral_mesh import (
faces_to_edges,
get_hierarchy_of_triangular_meshes_for_sphere,
merge_meshes,
)
logger = logging.getLogger(__name__)
class Graph:
"""Graph class for creating the graph2mesh, latent mesh, and mesh2graph graphs.
Parameters
----------
lat_lon_grid : Tensor
Tensor with shape (lat, lon, 2) that includes the latitudes and longitudes
meshgrid.
mesh_level: int, optional
Level of the latent mesh, by default 6
multimesh: bool, optional
If the latent mesh is a multimesh, by default True
If True, the latent mesh includes the nodes corresponding
to the specified `mesh_level`and incorporates the edges from
all mesh levels ranging from level 0 up to and including `mesh_level`.
khop_neighbors: int, optional
This option is used to retrieve a list of indices for the k-hop neighbors
of all mesh nodes. It is applicable when a graph transformer is used as the
processor. If set to 0, this list is not computed. If a message passing
processor is used, it is forced to 0. By default 0.
dtype : torch.dtype, optional
Data type of the graph, by default torch.float
"""
def __init__(
self,
lat_lon_grid: Tensor,
mesh_level: int = 6,
multimesh: bool = True,
khop_neighbors: int = 0,
dtype=torch.float,
backend: str = "dgl",
) -> None:
self.khop_neighbors = khop_neighbors
self.dtype = dtype
if backend == "dgl":
self.backend = DglGraphBackend
elif backend == "pyg":
self.backend = PyGGraphBackend
else:
raise ValueError(f"Unsupported backend: {backend}")
# flatten lat/lon gird
self.lat_lon_grid_flat = lat_lon_grid.permute(2, 0, 1).view(2, -1).permute(1, 0)
# create the multi-mesh
_meshes = get_hierarchy_of_triangular_meshes_for_sphere(splits=mesh_level)
finest_mesh = _meshes[-1] # get the last one in the list of meshes
self.finest_mesh_src, self.finest_mesh_dst = faces_to_edges(finest_mesh.faces)
self.finest_mesh_vertices = np.array(finest_mesh.vertices)
if multimesh:
mesh = merge_meshes(_meshes)
self.mesh_src, self.mesh_dst = faces_to_edges(mesh.faces)
self.mesh_vertices = np.array(mesh.vertices)
else:
mesh = finest_mesh
self.mesh_src, self.mesh_dst = self.finest_mesh_src, self.finest_mesh_dst
self.mesh_vertices = self.finest_mesh_vertices
self.mesh_faces = mesh.faces
def create_mesh_graph(self, verbose: bool = True) -> GraphType:
"""Create the multimesh graph.
Parameters
----------
verbose : bool, optional
verbosity, by default True
Returns
-------
GraphType
Multimesh graph
"""
mesh_graph = self.backend.create_graph(
self.mesh_src,
self.mesh_dst,
to_bidirected=True,
add_self_loop=False,
dtype=torch.int32,
)
mesh_pos = torch.tensor(
self.mesh_vertices,
dtype=torch.float32,
)
mesh_graph = self.backend.add_edge_features(mesh_graph, mesh_pos)
mesh_graph = self.backend.add_node_features(mesh_graph, mesh_pos)
if self.backend.name == "dgl":
mesh_graph.ndata["lat_lon"] = xyz2latlon(mesh_pos)
# ensure fields set to dtype to avoid later conversions
mesh_graph.ndata["x"] = mesh_graph.ndata["x"].to(dtype=self.dtype)
mesh_graph.edata["x"] = mesh_graph.edata["x"].to(dtype=self.dtype)
elif self.backend.name == "pyg":
mesh_graph.lat_lon = xyz2latlon(mesh_pos)
# ensure fields set to dtype to avoid later conversions
mesh_graph.x = mesh_graph.x.to(dtype=self.dtype)
mesh_graph.edge_attr = mesh_graph.edge_attr.to(dtype=self.dtype)
if self.khop_neighbors > 0:
# Make a graph whose edges connect the k-hop neighbors of the original graph.
mask = ~self.backend.khop_adj_all_k(
graph=mesh_graph, kmax=self.khop_neighbors
)
else:
mask = None
if verbose:
print("mesh graph:", mesh_graph)
return mesh_graph, mask
def create_g2m_graph(self, verbose: bool = True) -> GraphType:
"""Create the graph2mesh graph.
Parameters
----------
verbose : bool, optional
verbosity, by default True
Returns
-------
GraphType
Graph2mesh graph.
"""
# get the max edge length of icosphere with max order
max_edge_len = max_edge_length(
self.finest_mesh_vertices, self.finest_mesh_src, self.finest_mesh_dst
)
# create the grid2mesh bipartite graph
cartesian_grid = latlon2xyz(self.lat_lon_grid_flat)
n_nbrs = 4
neighbors = NearestNeighbors(n_neighbors=n_nbrs).fit(self.mesh_vertices)
distances, indices = neighbors.kneighbors(cartesian_grid)
src, dst = [], []
for i in range(len(cartesian_grid)):
for j in range(n_nbrs):
if distances[i][j] <= 0.6 * max_edge_len:
src.append(i)
dst.append(indices[i][j])
# NOTE this gives 1,618,820 edges, in the paper it is 1,618,746
g2m_graph = self.backend.create_heterograph(
src, dst, ("grid", "g2m", "mesh"), dtype=torch.int32
)
if self.backend.name == "dgl":
g2m_graph.srcdata["pos"] = cartesian_grid.to(torch.float32)
g2m_graph.dstdata["pos"] = torch.tensor(
self.mesh_vertices,
dtype=torch.float32,
)
g2m_graph.srcdata["lat_lon"] = self.lat_lon_grid_flat
g2m_graph.dstdata["lat_lon"] = xyz2latlon(g2m_graph.dstdata["pos"])
g2m_graph = self.backend.add_edge_features(
g2m_graph, (g2m_graph.srcdata["pos"], g2m_graph.dstdata["pos"])
)
# avoid potential conversions at later points
g2m_graph.srcdata["pos"] = g2m_graph.srcdata["pos"].to(dtype=self.dtype)
g2m_graph.dstdata["pos"] = g2m_graph.dstdata["pos"].to(dtype=self.dtype)
g2m_graph.ndata["pos"]["grid"] = g2m_graph.ndata["pos"]["grid"].to(
dtype=self.dtype
)
g2m_graph.ndata["pos"]["mesh"] = g2m_graph.ndata["pos"]["mesh"].to(
dtype=self.dtype
)
g2m_graph.edata["x"] = g2m_graph.edata["x"].to(dtype=self.dtype)
elif self.backend.name == "pyg":
g2m_graph["grid"].pos = cartesian_grid.to(torch.float32)
g2m_graph["mesh"].pos = torch.tensor(
self.mesh_vertices,
dtype=torch.float32,
)
g2m_graph["grid"].lat_lon = self.lat_lon_grid_flat
g2m_graph["mesh"].lat_lon = xyz2latlon(g2m_graph["mesh"].pos)
g2m_graph = self.backend.add_edge_features(
g2m_graph, (g2m_graph["grid"].pos, g2m_graph["mesh"].pos)
)
g2m_graph["grid"].pos = g2m_graph["grid"].pos.to(dtype=self.dtype)
g2m_graph["mesh"].pos = g2m_graph["mesh"].pos.to(dtype=self.dtype)
g2m_graph.edge_attr = g2m_graph.edge_attr.to(dtype=self.dtype)
if verbose:
print("g2m graph:", g2m_graph)
return g2m_graph
def create_m2g_graph(self, verbose: bool = True) -> GraphType:
"""Create the mesh2grid graph.
Parameters
----------
verbose : bool, optional
verbosity, by default True
Returns
-------
GraphType
Mesh2grid graph.
"""
# create the mesh2grid bipartite graph
cartesian_grid = latlon2xyz(self.lat_lon_grid_flat)
face_centroids = get_face_centroids(self.mesh_vertices, self.mesh_faces)
n_nbrs = 1
neighbors = NearestNeighbors(n_neighbors=n_nbrs).fit(face_centroids)
_, indices = neighbors.kneighbors(cartesian_grid)
indices = indices.flatten()
src = [p for i in indices for p in self.mesh_faces[i]]
dst = [i for i in range(len(cartesian_grid)) for _ in range(3)]
m2g_graph = self.backend.create_heterograph(
src, dst, ("mesh", "m2g", "grid"), dtype=torch.int32
) # number of edges is 3,114,720, exactly matches with the paper
if self.backend.name == "dgl":
m2g_graph.srcdata["pos"] = torch.tensor(
self.mesh_vertices,
dtype=torch.float32,
)
m2g_graph.dstdata["pos"] = cartesian_grid.to(dtype=torch.float32)
m2g_graph.srcdata["lat_lon"] = xyz2latlon(m2g_graph.srcdata["pos"])
m2g_graph.dstdata["lat_lon"] = self.lat_lon_grid_flat
m2g_graph = self.backend.add_edge_features(
m2g_graph, (m2g_graph.srcdata["pos"], m2g_graph.dstdata["pos"])
)
# avoid potential conversions at later points
m2g_graph.srcdata["pos"] = m2g_graph.srcdata["pos"].to(dtype=self.dtype)
m2g_graph.dstdata["pos"] = m2g_graph.dstdata["pos"].to(dtype=self.dtype)
m2g_graph.ndata["pos"]["grid"] = m2g_graph.ndata["pos"]["grid"].to(
dtype=self.dtype
)
m2g_graph.ndata["pos"]["mesh"] = m2g_graph.ndata["pos"]["mesh"].to(
dtype=self.dtype
)
m2g_graph.edata["x"] = m2g_graph.edata["x"].to(dtype=self.dtype)
elif self.backend.name == "pyg":
m2g_graph["mesh"].pos = torch.tensor(
self.mesh_vertices,
dtype=torch.float32,
)
m2g_graph["grid"].pos = cartesian_grid.to(dtype=torch.float32)
m2g_graph["mesh"].lat_lon = xyz2latlon(m2g_graph["mesh"].pos)
m2g_graph["grid"].lat_lon = self.lat_lon_grid_flat
m2g_graph = self.backend.add_edge_features(
m2g_graph, (m2g_graph["mesh"].pos, m2g_graph["grid"].pos)
)
m2g_graph["mesh"].pos = m2g_graph["mesh"].pos.to(dtype=self.dtype)
m2g_graph["grid"].pos = m2g_graph["grid"].pos.to(dtype=self.dtype)
m2g_graph.edge_attr = m2g_graph.edge_attr.to(dtype=self.dtype)
if verbose:
print("m2g graph:", m2g_graph)
return m2g_graph
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