Struct gchemol_graph::NxGraph

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pub struct NxGraph<N, E>where
    N: Default,
    E: Default,
{ /* private fields */ }

Expand description

networkx-like API wrapper around petgraph

Implementations§

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impl<N, E> NxGraph<N, E>
where N: Default, E: Default,

Build/Read/Edit Graph

§Example

use gchemol_graph::NxGraph;
 
let mut g = NxGraph::path_graph(2);
let u = g.add_node(2);
let v = g.add_node(3);
g.add_edge(u, v, 5);
 
assert!(g.has_node(u));
assert!(g.has_edge(u, v));
 
// loop over neighbors of node u
for x in g.neighbors(u) {
    dbg!(x);
}

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pub fn new() -> Self

Build a default Graph

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pub fn neighbors(&self, n: NodeIndex) -> impl Iterator<Item = NodeIndex> + '_

Returns an iterator over all neighbors of node n.

§Reference

https://networkx.github.io/documentation/stable/reference/classes/generated/networkx.Graph.neighbors.html

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pub fn node_indices(&self) -> impl Iterator<Item = NodeIndex> + '_

Return an iterator over the node indices of the graph

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pub fn has_node(&self, n: NodeIndex) -> bool

Returns true if the graph contains the node n.

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pub fn has_edge(&self, u: NodeIndex, v: NodeIndex) -> bool

Returns true if the edge (u, v) is in the graph.

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pub fn number_of_nodes(&self) -> usize

Returns the number of nodes in the graph.

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pub fn number_of_edges(&self) -> usize

Returns the number of edges in the graph.

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pub fn add_node(&mut self, data: N) -> NodeIndex

Add a node with associated data into graph.

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pub fn add_nodes_from<M: IntoIterator<Item = N>>( &mut self, nodes: M ) -> Vec<NodeIndex>

Add multiple nodes.

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pub fn add_edge(&mut self, u: NodeIndex, v: NodeIndex, data: E)

Add an edge with data between u and v (no parallel edge). If edge u–v already exists, the associated data will be updated.

§Panics

To avoid self-loop, this method will panic if node u and v are the same.

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pub fn add_edges_from<M: IntoIterator<Item = (NodeIndex, NodeIndex, E)>>( &mut self, edges: M )

Add multiple edges from edges.

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pub fn remove_edge(&mut self, node1: NodeIndex, node2: NodeIndex) -> Option<E>

Remove an edge between node1 and node2. Return None if trying to remove a non-existent edge.

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pub fn remove_node(&mut self, n: NodeIndex) -> Option<N>

Removes the node n and all adjacent edges. Return None if trying to remove a non-existent node.

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pub fn clear(&mut self)

Remove all nodes and edges

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pub fn clear_edges(&mut self)

Remove all edges

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impl<N, E> NxGraph<N, E>
where N: Default, E: Default,

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pub fn raw_graph(&self) -> &StableUnGraph<N, E>

Provides read access to raw Graph struct.

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pub fn raw_graph_mut(&mut self) -> &mut StableUnGraph<N, E>

Provides mut access to raw Graph struct.

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impl<N, E> NxGraph<N, E>
where N: Default + Clone, E: Default + Clone,

Methods for creating NxGraph struct

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pub fn from_raw_graph(graph: StableUnGraph<N, E>) -> Self

Return NxGraph from raw petgraph struct.

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impl NxGraph<usize, usize>

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pub fn path_graph(n: usize) -> Self

Returns the Path graph P_n of linearly connected nodes. Node data and edge data are usize type, mainly for test purpose.

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impl<N, E> NxGraph<N, E>
where N: Default, E: Default,

Node view and Edge view for NxGraph.

§Example

use gchemol_graph::NxGraph;
 
let mut g = NxGraph::path_graph(3);
let u = g.add_node(5);
let v = g.add_node(2);
let w = g.add_node(1);
g.add_edge(u, v, 7);
g.add_edge(u, w, 6);
 
// loop over nodes
for (node_index, node_data) in g.nodes() {
    // do something
}
 
// get node data of node `u`
let nodes = g.nodes();
let node_u = nodes[u];
assert_eq!(node_u, 5);
 
// Collect nodes into HashMap
let nodes: std::collections::HashMap<_, _> = g.nodes().collect();
assert_eq!(nodes.len(), 6);
 
// loop over edges
for (u, v, edge_data) in g.edges() {
    // dbg!(u, v, edge_data)
}
 
// get edge data
let edges = g.edges();
let edge_uv = edges[(u, v)];
assert_eq!(edge_uv, 7);