writer module

class pyIsoP.writer.writer(*args, **kwargs)

Bases: object

  • Contains all the functions required to write out the details of the grid, vtk, coordinates in xyz, isotherm data and whatever

  • Most of these functions operate on the grid3D object after computation.

! Check citation for xyz.py file

RASPA2vts(output_file)

Convert RASPA gird file to a binary vtk (.vts) file.

Parameters

  • input_file (str) – path to the RASPA .grid file

  • output_file (str) – path to the output file including full file name and extension. Filename should end with ‘.vts’

Raises

Return type

Just writes the file.

write_details(path_to_file)

Reads in the grid3D object after calculation and writes out the important details into a named file

Parameters

  • grid_obj (An instance of the class grid3D) – grid3D object after calculation

  • path_to_folder (str) – Path to the folder where you want the file to be written to.

Raises

Return type

write_energy_values(path_to_file)
write_frame(path_to_file)

Write framework coordinates into any format supported by ase.

:type grid_obj:instance of the grid3D class :param grid_obj: contains all the information regarding the grid calculation :type path_to_file: str :param path_to_file: path of the output file including the full extension :raises: :rtype: None, just writes the framework coordinates in desired format

write_siter(path_to_file)
write_vts(path_to_file, nx_cells, ny_cells, nz_cells)

Write the energy grid as a binary vtk (.vts) file.

Parameters

  • grid_obj (instance of the grid3D class) – Contains all the info regarding the energy grid

  • path_to_file (str) – path to the output file including full file name and no extension.

Raises

Return type

Just writes the file.

write_xyz(path_to_file)

Reads in the grid3D object after calculation and writes out the important details into an xyz file for visualization

Parameters

  • grid_obj (An instance of the class grid3D) – grid3D object after calculation

  • path_to_folder (str) – Path to the folder where you want the file to be written to.

Raises

Return type

write_xyzE(path_to_file)

Write the energy grid in x, y, z, E formatted text file.

Parameters

  • grid_obj (instance of the grid3D class) – Contains all the info regarding the energy grid

  • path_to_file (str) – path to the output file including full file name and extension.

Raises

Return type

Just writes the file.