geom.functions.create_geom ========================== .. py:module:: geom.functions.create_geom Functions --------- .. autoapisummary:: geom.functions.create_geom.select_case geom.functions.create_geom.graphene geom.functions.create_geom.sphere geom.functions.create_geom.sphere_core_shell geom.functions.create_geom.sphere_3d_mesh geom.functions.create_geom.rod geom.functions.create_geom.rod_core_shell geom.functions.create_geom.rod_3d_mesh geom.functions.create_geom.tip geom.functions.create_geom.pyramid geom.functions.create_geom.pentpyramid geom.functions.create_geom.bipyramid geom.functions.create_geom.pentbipyramid geom.functions.create_geom.cone geom.functions.create_geom.microscope geom.functions.create_geom.icosahedra geom.functions.create_geom.cto geom.functions.create_geom.idh geom.functions.create_geom.pencil geom.functions.create_geom.create_ase_bulk_metal geom.functions.create_geom.get_layers geom.functions.create_geom.create_ase_bulk_graphene Module Contents --------------- .. py:function:: select_case(inp) Selects the appropriate geometry creation function based on user input. :param inp: An instance of the input class containing user-defined parameters. :type inp: input_class :returns: Executes the corresponding geometry generation function. :rtype: None .. py:function:: graphene(inp) Generates a graphene structure (ribbon, disk, ring, or triangle). :param inp: An instance containing the input parameters. :type inp: input_class :returns: Saves the generated geometry to a file. :rtype: None .. py:function:: sphere(inp) Generates a spherical nanoparticle geometry. :param inp: An instance containing the input parameters. :type inp: input_class :returns: Saves the generated sphere geometry. :rtype: None .. py:function:: sphere_core_shell(inp) Generates a core-shell sphere structure. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the core-shell structure to a file. :rtype: None .. py:function:: sphere_3d_mesh(inp) Generates a 3D mesh representation of a sphere using Gmsh in MeshFormat 2.2. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated 3D mesh structure. :rtype: None .. py:function:: rod(inp) Generates a cylindrical rod geometry. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated rod geometry. :rtype: None .. py:function:: rod_core_shell(inp) Generates a core-shell rod structure. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated core-shell rod geometry. :rtype: None .. py:function:: rod_3d_mesh(inp) Generates a 3D mesh representation of a rod using Gmsh in MeshFormat 2.2. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated 3D mesh structure. :rtype: None .. py:function:: tip(inp) Generates a nanostructured round tip geometry. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated tip geometry. :rtype: None .. py:function:: pyramid(inp) Generates a pyramid-shaped geometry with a square base. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated pyramid geometry. :rtype: None .. py:function:: pentpyramid(inp) Generates a pyramid-shaped geometry with a pentagonal base. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated pyramid geometry. :rtype: None .. py:function:: bipyramid(inp) Generates a bipyramid-shaped geometry with a pentagonal base. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated bipyramidal geometry. :rtype: None .. py:function:: pentbipyramid(inp) 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). :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated geometry. :rtype: None .. py:function:: cone(inp) Generates a conical geometry. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated cone geometry. :rtype: None .. py:function:: microscope(inp) Generates a simulated microscope tip structure with a pyramidal and paraboloidal combination. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated microscope tip geometry. :rtype: None .. py:function:: icosahedra(inp) Generates an icosahedral nanoparticle geometry. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated icosahedral geometry. :rtype: None .. py:function:: cto(inp) Generates a cuboctahedral nanoparticle geometry. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated cuboctahedral geometry. :rtype: None .. py:function:: idh(inp) Generates a decahedral nanoparticle geometry. :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated decahedral geometry. :rtype: None .. py:function:: pencil(inp) Generates a nanopencil nanoparticle geometry. (Reference of experimental geometries: https://doi.org/10.1002/smll.202302302 :param inp: An instance containing input parameters. :type inp: input_class :returns: Saves the generated decahedral geometry. :rtype: None .. py:function:: create_ase_bulk_metal(inp, base_dir) Creates a temporary bulk metal XYZ file using ASE. :param inp: An instance containing input parameters. :type inp: input_class :param base_dir: Absolute path to the working directory. :type base_dir: str :returns: Saves the generated bulk metal geometry. :rtype: None .. py:function:: get_layers(inp, lattice_constant) Dynamically calculates the required number of ASE layers for bulk structures based on the structural shape. :param inp: An instance containing input parameters. :type inp: input_class :param lattice_constant: Lattice constant of the atomic structure. :type lattice_constant: float :returns: Number of layers required along the x, y, and z axes. :rtype: list[int] .. py:function:: create_ase_bulk_graphene(inp, base_dir) Creates a temporary bulk graphene XYZ file using ASE. :param inp: An instance containing input parameters. :type inp: input_class :param base_dir: Absolute path to the working directory. :type base_dir: str :returns: Saves the generated bulk graphene geometry. :rtype: None