Parser

Parser#

Read Material File#

Simple parser for CIF, XSF, and VESTA.

This module contains the parser.

read_draw(filename, widget)[source]#

Read and draw CIF, XSF, VESTA file.

Parameters:

  • filename (str) -- filename.

  • widget (PyVistaWidget) -- PyVista widget.

Returns:

  • (dict) -- all data.

For VESTA#

Simple parser for VESTA.

This module contains the parser for VESTA.

create_structure_vesta(vesta_dict)[source]#

create Structure from vesta dict.

Parameters:

vesta_dict (dict) -- vesta dict.

Returns:

  • (Structure) -- structure.

parse_vesta(filename)[source]#

parse VESTA file.

Parameters:

filename (str) -- filename.

Returns:

  • (dict) -- VESTA keyword - content dict.

For XSF#

Read data in xsf file.

Note

extract_data_xsf(filename)[source]#

Read xsf file (grid data part only).

Parameters:

filename (str) -- file name.

Returns:

  • (dict) -- extracted data.

Note

  • n : [nx,ny,nz] division of grid.

  • origin : [rx,ry,rz] origin in fractional coordinate.

  • Ag : [g1,g2,g3] grid vectors in 4x4 matrix.

  • data : data at each grid point.

  • surface : surface data at each grid point.

  • endpoint : include endpoint ?

  • row_major : row-major grid ?

Element#

Color scheme of elements for VESTA and Jmol.

This module contains color scheme of elements for VESTA and Jmol.

Data Group#

Group data.

This module contains data for space group info.

Utility#

Utility for parsing material files.

This module contains utilities for parsing.

draw_site_bond(widget, name, site_info, bond_info)[source]#

Draw site and bond.

Parameters:

  • widget (PyVistaWidget) -- widget.

  • name (str) -- name of model.

  • site_info (list) -- site info.

  • bond_info (list) -- bond info.

get_bond_info(graph, site_info)[source]#

Get bond information.

Parameters:

  • graph (StructureGraph) -- pymatgen StructureGraph object.

  • site_info (list) -- site info.

Returns:

  • (list) -- bond_info. (name, label, center, vector, tail_element, head_element).

get_model_cell(graph)[source]#

Get model and cell.

Parameters:

graph (StructureGraph) -- pymatgen StructureGraph object.

Returns:

  • (str) -- name of model.

  • (dict) -- unit-cell info.

get_site_info(graph)[source]#

Get site information.

Parameters:

graph (StructureGraph) -- pymatgen StructureGraph object.

Returns:

  • (list) -- site_info. (name, label, element, frac_coords, radius).

parse_material(filename)[source]#

Parse material file.

Parameters:

filename (str) -- filename.

Returns:

  • (dict) -- data for PyVistaWidget.

  • (list) -- site info. to draw.

  • (list) -- bond info. to draw.

  • (Structure) -- symmetrized structure.

Converter#

Converter for QtDraw ver. 1.

This module contains the converter for version 1 format.

convert_version2(dic, widget)[source]#

Converter from ver.1 to ver. 2.

Parameters:

  • dic (dict) -- ver.1 dict.

  • widget (PyVistaWidget) -- PyVistaWidget.

Returns:

  • (dict) -- all data dict in ver. 2.

get_camera(dic)[source]#

Get camera info.

Parameters:

dic (dict) -- read camera info.

Returns:

  • (dict) -- updated camera info.

get_data(dic, widget)[source]#

Get updated data.

Parameters:

  • dic (dict) -- read data.

  • widget (PyVistaWidget) -- PyVistaWidget.

Returns:

  • (dict) -- updated data.

get_multipie(dic)[source]#

Get multipie info.

Parameters:

dic (dict) -- read multipie info.

Returns:

  • (dict) -- updated multipie info.

get_preference(dic)[source]#

Get update preference.

Parameters:

dic (dict) -- read preference.

Returns:

  • (dict) -- updated preference.

get_status(dic)[source]#

Get update status.

Parameters:

dic (dict) -- read status.

Returns:

  • (dict) -- updated status.

to_bool(b)[source]#

Convert from string to bool.

Parameters:

b (str) -- string of bool.

Returns:

  • (bool) -- converted value.