main.py

import os

from core.options import (
    min_distance,
    tag,
    supercell_size,
    info,
    format,
    occupancy,
    composition,
    coordination,
    element,
)
from core.utils import folder
import click

def main():
    script_dir_path = os.path.dirname(os.path.abspath(__file__))

    print("\nWelcome! Please choose an option to proceed:")
    options = {
        "1": "Move files based on unsupported format after pre-formatting",
        "2": "Move files based on unreasonable distance",
        "3": "Move files based on supercell atom count",
        "4": "Move files based on tags",
        "5": "Move files based on composition type",
        "6": "Move files based on elements",
        "7": "Move files based on coordination number",
        "8": "Copy files based on atomic occupancy and mixing",
        "9": "Get file info in the folder",
    }

    for key, value in options.items():
        print(f"[{key}] {value}")

    choice = input("Enter your choice (1-9): ")

    if choice in options:
        print(f"You have chosen: {options[choice]}\n")
    else:
        print("Invalid choice!")
        return

    # Choose the folder
    cif_dir_path = folder.choose_dir(script_dir_path)

    if not cif_dir_path:
        print("No directory chosen. Exiting.")
        return

    # 1. Relocate CIF format with error
    if choice == "1":
        format.format_files(cif_dir_path)
    else:
        # For options other than "1", ask to pre-format .cif files
        pre_format = click.confirm(
            "Do you want to pre-format (option 1) the CIF files?",
            default=False,
        )
        if pre_format:
            format.format_files(cif_dir_path)

    # 2. Relocate CIF files with unreasonable distances
    if choice == "2":
        min_distance.move_files_based_on_min_dist(cif_dir_path)

    # 3. Relocate CIF based the number of atoms in the supercell
    elif choice == "3":
        supercell_size.move_files_based_on_supercell_size(cif_dir_path)

    # 4. Relocate CIF based on tags
    elif choice == "4":
        tag.move_files_based_on_tags(cif_dir_path)

    # 5. Relocate CIF based on composition type
    elif choice == "5":
        composition.move_files_based_on_composition_type(cif_dir_path)

    # 6. Relocate CIF based by element(s)
    elif choice == "6":
        element.move_files_based_on_elements(cif_dir_path)

    # 7. Relocate CIF based on coordination number
    elif choice == "7":
        coordination.move_files_based_on_coordination_number(cif_dir_path)

    # 8. Copy files based on atomic occupancy and atomic mixing
    elif choice == "8":
        occupancy.copy_files_based_on_atomic_occupancy_mixing(cif_dir_path)

    # 9. Get info per file in the folder
    elif choice == "9":
        info.get_cif_folder_info(cif_dir_path)


if __name__ == "__main__":
    main()