geom.functions.create_geom

Functions

`select_case`(inp)	Selects the appropriate geometry creation function based on user input.
`graphene`(inp)	Generates a graphene structure (ribbon, disk, ring, or triangle).
`sphere`(inp)	Generates a spherical nanoparticle geometry.
`sphere_core_shell`(inp)	Generates a core-shell sphere structure.
`sphere_3d_mesh`(inp)	Generates a 3D mesh representation of a sphere using Gmsh in MeshFormat 2.2.
`rod`(inp)	Generates a cylindrical rod geometry.
`rod_core_shell`(inp)	Generates a core-shell rod structure.
`rod_3d_mesh`(inp)	Generates a 3D mesh representation of a rod using Gmsh in MeshFormat 2.2.
`tip`(inp)	Generates a nanostructured round tip geometry.
`pyramid`(inp)	Generates a pyramid-shaped geometry with a square base.
`pentpyramid`(inp)	Generates a pyramid-shaped geometry with a pentagonal base.
`bipyramid`(inp)	Generates a bipyramid-shaped geometry with a pentagonal base.
`pentbipyramid`(inp)	Generates a pentagonal bipyramid core-shell geometry.
`cone`(inp)	Generates a conical geometry.
`microscope`(inp)	Generates a simulated microscope tip structure with a pyramidal and paraboloidal combination.
`icosahedra`(inp)	Generates an icosahedral nanoparticle geometry.
`cto`(inp)	Generates a cuboctahedral nanoparticle geometry.
`idh`(inp)	Generates a decahedral nanoparticle geometry.
`pencil`(inp)	Generates a nanopencil nanoparticle geometry.
`create_ase_bulk_metal`(inp, base_dir)	Creates a temporary bulk metal XYZ file using ASE.
`get_layers`(inp, lattice_constant)	Dynamically calculates the required number of ASE layers for bulk structures
`create_ase_bulk_graphene`(inp, base_dir)	Creates a temporary bulk graphene XYZ file using ASE.

Module Contents

geom.functions.create_geom.select_case(inp)[source]

Selects the appropriate geometry creation function based on user input.

Parameters:: inp (input_class) – An instance of the input class containing user-defined parameters.
Returns:: Executes the corresponding geometry generation function.
Return type:: None

geom.functions.create_geom.graphene(inp)[source]

Generates a graphene structure (ribbon, disk, ring, or triangle).

Parameters:: inp (input_class) – An instance containing the input parameters.
Returns:: Saves the generated geometry to a file.
Return type:: None

geom.functions.create_geom.sphere(inp)[source]

Generates a spherical nanoparticle geometry.

Parameters:: inp (input_class) – An instance containing the input parameters.
Returns:: Saves the generated sphere geometry.
Return type:: None

geom.functions.create_geom.sphere_core_shell(inp)[source]

Generates a core-shell sphere structure.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the core-shell structure to a file.
Return type:: None

geom.functions.create_geom.sphere_3d_mesh(inp)[source]

Generates a 3D mesh representation of a sphere using Gmsh in MeshFormat 2.2.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated 3D mesh structure.
Return type:: None

geom.functions.create_geom.rod(inp)[source]

Generates a cylindrical rod geometry.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated rod geometry.
Return type:: None

geom.functions.create_geom.rod_core_shell(inp)[source]

Generates a core-shell rod structure.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated core-shell rod geometry.
Return type:: None

geom.functions.create_geom.rod_3d_mesh(inp)[source]

Generates a 3D mesh representation of a rod using Gmsh in MeshFormat 2.2.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated 3D mesh structure.
Return type:: None

geom.functions.create_geom.tip(inp)[source]

Generates a nanostructured round tip geometry.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated tip geometry.
Return type:: None

geom.functions.create_geom.pyramid(inp)[source]

Generates a pyramid-shaped geometry with a square base.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated pyramid geometry.
Return type:: None

geom.functions.create_geom.pentpyramid(inp)[source]

Generates a pyramid-shaped geometry with a pentagonal base.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated pyramid geometry.
Return type:: None

geom.functions.create_geom.bipyramid(inp)[source]

Generates a bipyramid-shaped geometry with a pentagonal base.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated bipyramidal geometry.
Return type:: None

geom.functions.create_geom.pentbipyramid(inp)[source]

Generates a pentagonal bipyramid core-shell geometry. Core uses the pentpyramid atom-by-atom stacking approach (atomtype_in). Shell is an outer rod, either fullshell or halfshell (atomtype_out).

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated geometry.
Return type:: None

geom.functions.create_geom.cone(inp)[source]

Generates a conical geometry.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated cone geometry.
Return type:: None

geom.functions.create_geom.microscope(inp)[source]

Generates a simulated microscope tip structure with a pyramidal and paraboloidal combination.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated microscope tip geometry.
Return type:: None

geom.functions.create_geom.icosahedra(inp)[source]

Generates an icosahedral nanoparticle geometry.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated icosahedral geometry.
Return type:: None

geom.functions.create_geom.cto(inp)[source]

Generates a cuboctahedral nanoparticle geometry.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated cuboctahedral geometry.
Return type:: None

geom.functions.create_geom.idh(inp)[source]

Generates a decahedral nanoparticle geometry.

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated decahedral geometry.
Return type:: None

geom.functions.create_geom.pencil(inp)[source]

Generates a nanopencil nanoparticle geometry. (Reference of experimental geometries: https://doi.org/10.1002/smll.202302302

Parameters:: inp (input_class) – An instance containing input parameters.
Returns:: Saves the generated decahedral geometry.
Return type:: None

geom.functions.create_geom.create_ase_bulk_metal(inp, base_dir)[source]

Creates a temporary bulk metal XYZ file using ASE.

Parameters:

inp (input_class) – An instance containing input parameters.
base_dir (str) – Absolute path to the working directory.

Returns:

Saves the generated bulk metal geometry.

Return type:

None

geom.functions.create_geom.get_layers(inp, lattice_constant)[source]

Dynamically calculates the required number of ASE layers for bulk structures based on the structural shape.

Parameters:

inp (input_class) – An instance containing input parameters.
lattice_constant (float) – Lattice constant of the atomic structure.

Returns:

Number of layers required along the x, y, and z axes.

Return type:

list[int]

geom.functions.create_geom.create_ase_bulk_graphene(inp, base_dir)[source]

Creates a temporary bulk graphene XYZ file using ASE.

Parameters:

inp (input_class) – An instance containing input parameters.
base_dir (str) – Absolute path to the working directory.

Returns:

Saves the generated bulk graphene geometry.

Return type:

None