casm.project.StructureInfo

class casm.project.StructureInfo(filename)

Contains the atom and molecule attributes’ information

self.atom_type

Type:

List[str] - Contains the atom types

self.atom_properties

Type:

Dict{Dict{List[float or int]}} - Contains dofs for all the atoms in the structure.json

self.mol_type

Type:

List[str] - Contains the molecule types

self.mol_properties

Type:

Dict{Dict{List[float or int]}} - Contains dofs for the molecules

Look the example below for clarity regarding object properties

For example consider a Cmagspin dof for NaFeO2 system

self.atom_type

Type:

[Na, Fe, O, O]

self.atom_properties

Type:

{‘Cmagspin’:{‘value’: [[0],[-1],[0],[0]]}}

self.mol_type

Type:

[Na, Fe-, O, O]

self.mol_properties

Type:

{‘Cmagspin’: {‘value’: [[0],[0],[0],[0]]}}

Notes

This class should be considered experimental and subject to change.

Constructs the StructureInfo object by reading the structure.json file

Parameters:

filename (string (structure.json file)) –

__init__(filename)

Constructs the StructureInfo object by reading the structure.json file

Parameters:

filename (string (structure.json file)) –

Methods

__init__(filename)	Constructs the StructureInfo object by reading the structure.json file
read(filename)	Reads the attribute information from a CASM structure.json file