pymatgen.analysis.chemenv.connectivity.connected_components module¶
Connected components.
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class
ConnectedComponent
(environments=None, links=None, environments_data=None, links_data=None, graph=None)[source]¶ Bases:
monty.json.MSONable
Class used to describe the connected components in a structure in terms of coordination environments.
Constructor for the ConnectedComponent object.
- Parameters
environments – Environments in the connected component.
links – Links between environments in the connected component.
environments_data – Data of environment nodes.
links_data – Data of links between environment nodes.
graph – Graph of the connected component.
- Returns
Instance of this class
- Return type
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as_dict
()[source]¶ Bson-serializable dict representation of the ConnectedComponent object.
- Returns
Bson-serializable dict representation of the ConnectedComponent object.
- Return type
dict
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coordination_sequence
(source_node, path_size=5, coordination='number', include_source=False)[source]¶ Get the coordination sequence for a given node.
- Parameters
source_node – Node for which the coordination sequence is computed.
path_size – Maximum length of the path for the coordination sequence.
coordination – Type of coordination sequence. The default (“number”) corresponds to the number of environment nodes that are reachable by following paths of sizes between 1 and path_size. For coordination “env:number”, this resulting coordination sequence is a sequence of dictionaries mapping the type of environment to the number of such environment reachable by following paths of sizes between 1 and path_size.
include_source – Whether to include the source_node in the coordination sequence.
- Returns
Mapping between the nth “layer” of the connected component with the corresponding coordination.
- Return type
dict
Examples
The corner-sharing octahedral framework (as in perovskites) have the following coordination sequence (up to a path of size 6) : {1: 6, 2: 18, 3: 38, 4: 66, 5: 102, 6: 146} Considering both the octahedrons and the cuboctahedrons of the typical BaTiO3 perovskite, the “env:number” coordination sequence (up to a path of size 6) starting on the Ti octahedron and Ba cuboctahedron are the following : Starting on the Ti octahedron : {1: {‘O:6’: 6, ‘C:12’: 8}, 2: {‘O:6’: 26, ‘C:12’: 48},
3: {‘O:6’: 90, ‘C:12’: 128}, 4: {‘O:6’: 194, ‘C:12’: 248}, 5: {‘O:6’: 338, ‘C:12’: 408}, 6: {‘O:6’: 522, ‘C:12’: 608}}
- Starting on the Ba cuboctahedron{1: {‘O:6’: 8, ‘C:12’: 18}, 2: {‘O:6’: 48, ‘C:12’: 74},
3: {‘O:6’: 128, ‘C:12’: 170}, 4: {‘O:6’: 248, ‘C:12’: 306}, 5: {‘O:6’: 408, ‘C:12’: 482}, 6: {‘O:6’: 608, ‘C:12’: 698}}
If include_source is set to True, the source node is included in the sequence, e.g. for the corner-sharing octahedral framework : {0: 1, 1: 6, 2: 18, 3: 38, 4: 66, 5: 102, 6: 146}. For the “env:number” coordination starting on a Ba cuboctahedron (as shown above), the coordination sequence is then : {0: {‘C:12’: 1}, 1: {‘O:6’: 8, ‘C:12’: 18}, 2: {‘O:6’: 48, ‘C:12’: 74}, 3: {‘O:6’: 128, ‘C:12’: 170},
4: {‘O:6’: 248, ‘C:12’: 306}, 5: {‘O:6’: 408, ‘C:12’: 482}, 6: {‘O:6’: 608, ‘C:12’: 698}}
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classmethod
from_dict
(d)[source]¶ Reconstructs the ConnectedComponent object from a dict representation of the ConnectedComponent object created using the as_dict method.
- Parameters
d (dict) – dict representation of the ConnectedComponent object
- Returns
The connected component representing the links of a given set of environments.
- Return type
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classmethod
from_graph
(g)[source]¶ Constructor for the ConnectedComponent object from a graph of the connected component
- Parameters
g (MultiGraph) – Graph of the connected component.
- Returns
The connected component representing the links of a given set of environments.
- Return type
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property
graph
¶ Return the graph of this connected component.
- Returns
- Networkx MultiGraph object with environment as nodes and links between these nodes as edges
with information about the image cell difference if any.
- Return type
MultiGraph
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property
is_0d
¶ Returns:
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property
is_1d
¶ Returns:
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property
is_2d
¶ Returns:
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property
is_3d
¶ Returns:
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property
is_periodic
¶ Returns:
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property
periodicity
¶ Returns:
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property
periodicity_vectors
¶ Returns:
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draw_network
(env_graph, pos, ax, sg=None, periodicity_vectors=None)[source]¶ Draw network of environments in a matplotlib figure axes.
- Parameters
env_graph – Graph of environments.
pos – Positions of the nodes of the environments in the 2D figure.
ax – Axes object in which the network should be drawn.
sg – Not used currently (drawing of supergraphs).
periodicity_vectors – List of periodicity vectors that should be drawn.
Returns: None
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make_supergraph
(graph, multiplicity, periodicity_vectors)[source]¶ Make supergraph from a graph of environments.
- Parameters
graph – Graph of environments.
multiplicity – Multiplicity of the supergraph.
periodicity_vectors – Periodicity vectors needed to make the supergraph.
Returns: Super graph of the environments.