175 lines
5.9 KiB
Python
175 lines
5.9 KiB
Python
#!/usr/bin/python
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# author G.Gotthard
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"""
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# aim
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gui to produced .cell files formated corrected for Crystfel
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# usage
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python unit_cell_generator
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"""
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from tkinter import Tk, Frame, Label, Entry, Button, ttk
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from tkinter.filedialog import asksaveasfilename
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import tkinter.messagebox as messagebox
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space_groups = [
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("P1", "1", "triclinic", "P"),
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("P2", "3", "monoclinic", "P", "b or c"),
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("P21", "4", "monoclinic", "P", "b or c"),
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("C2", "5", "monoclinic", "C", "b or c"),
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("I2", "5", "monoclinic", "I", "b or c"),
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("P2 2 2", "16", "orthorhombic", "P"),
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("P2 2 21", "17", "orthorhombic", "P"),
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("P2 21 2", "17", "orthorhombic", "P"),
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("P2 21 21", "18", "orthorhombic", "P"),
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("P21 2 2", "17", "orthorhombic", "P"),
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("P21 2 21", "18", "orthorhombic", "P"),
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("P21 21 2", "18", "orthorhombic", "P"),
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("P21 21 21", "19", "orthorhombic", "P"),
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("C2 2 2", "21", "orthorhombic", "C"),
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("C2 2 21", "20", "orthorhombic", "C"),
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("I2 2 2", "23", "orthorhombic", "I"),
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("I21 21 21", "24", "orthorhombic", "I"),
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("F2 2 2", "22", "orthorhombic", "F"),
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("P4", "75", "tetragonal", "P"),
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("P42", "77", "tetragonal", "P"),
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("P41", "76", "tetragonal", "P"),
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("P43", "78", "tetragonal", "P"),
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("P4 2 2", "89", "tetragonal", "P"),
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("P4 21 2", "90", "tetragonal", "P"),
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("P42 2 2", "93", "tetragonal", "P"),
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("P42 21 2", "94", "tetragonal", "P"),
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("P41 2 2", "91", "tetragonal", "P"),
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("P41 21 2", "92", "tetragonal", "P"),
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("P43 2 2", "95", "tetragonal", "P"),
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("P43 21 2", "96", "tetragonal", "P"),
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("I4", "79", "tetragonal", "I"),
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("I41", "80", "tetragonal", "I"),
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("I4 2 2", "97", "tetragonal", "I"),
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("I41 2 2", "98", "tetragonal", "I"),
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("P3", "143", "trigonal", "P"),
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("P31", "144", "trigonal", "P"),
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("P32", "145", "trigonal", "P"),
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("P3 1 2", "149", "trigonal", "P"),
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("P3 2 1", "150", "trigonal", "P"),
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("P31 1 2", "151", "trigonal", "P"),
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("P31 2 1", "152", "trigonal", "P"),
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("P32 1 2", "153", "trigonal", "P"),
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("P32 2 1", "154", "trigonal", "P"),
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("P6", "168", "hexagonal", "P"),
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("P63", "173", "hexagonal", "P"),
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("P62", "171", "hexagonal", "P"),
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("P61", "169", "hexagonal", "P"),
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("P64", "172", "hexagonal", "P"),
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("P65", "170", "hexagonal", "P"),
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("P622", "177", "hexagonal", "P"),
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("P63 2 2", "182", "hexagonal", "P"),
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("P62 2 2", "180", "hexagonal", "P"),
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("P61 2 2", "178", "hexagonal", "P"),
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("P64 2 2", "181", "hexagonal", "P"),
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("P65 2 2", "179", "hexagonal", "P"),
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("R3", "146", "trigonal", "R"),
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("R3 2", "155", "trigonal", "R"),
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("P2 3", "195", "cubic", "P"),
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("P21 3", "198", "cubic", "P"),
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("P4 3 2", "207", "cubic", "P"),
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("P42 3 2", "208", "cubic", "P"),
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("P43 3 2", "212", "cubic", "P"),
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("P41 3 2", "213", "cubic", "P"),
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("I2 3", "197", "cubic", "I"),
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("I21 3", "199", "cubic", "I"),
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("I4 3 2", "211", "cubic", "I"),
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("I41 3 2", "214", "cubic", "I"),
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("F2 3", "196", "cubic", "F"),
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("F4 3 2", "209", "cubic", "F"),
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("F41 3 2", "210", "cubic", "F")
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]
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def generate_unit_cell_file():
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space_group = combobox_space_group.get()
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group_info = next((group for group in space_groups if group[0] == space_group), None)
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if group_info:
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lattice_type = group_info[2]
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centering = group_info[3]
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else:
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lattice_type = ""
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centering = ""
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unique_axis = combobox_unique_axis.get()
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a = entry_a.get()
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b = entry_b.get()
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c = entry_c.get()
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alpha = entry_alpha.get()
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beta = entry_beta.get()
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gamma = entry_gamma.get()
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output_text = f"CrystFEL unit cell file version 1.0\n\n"
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output_text += f"lattice_type = {lattice_type}\n"
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output_text += f"unique_axis = {unique_axis}\n"
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output_text += f"centering = {centering}\n"
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output_text += f"a = {a} A\n"
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output_text += f"b = {b} A\n"
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output_text += f"c = {c} A\n"
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output_text += f"al = {alpha} deg\n"
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output_text += f"be = {beta} deg\n"
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output_text += f"ga = {gamma} deg"
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file_path = asksaveasfilename(defaultextension=".cell", filetypes=[("Crystallographic Unit Cell Files", "*.cell")])
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if file_path:
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with open(file_path, "w") as file:
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file.write(output_text)
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messagebox.showinfo("File Generated", "Unit cell file generated successfully. Please check the file.")
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# Create Tkinter window
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window = Tk()
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window.title("Unit Cell File Generator")
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# Create a frame
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frame = Frame(window)
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frame.pack(pady=20)
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# Create labels and entry fields for unit cell parameters
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Label(frame, text="Space Group:").grid(row=0, column=0, sticky="E")
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Label(frame, text="Unique axis:").grid(row=1, column=0, sticky="E")
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Label(frame, text="a:").grid(row=2, column=0, sticky="E")
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Label(frame, text="b:").grid(row=3, column=0, sticky="E")
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Label(frame, text="c:").grid(row=4, column=0, sticky="E")
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Label(frame, text="alpha:").grid(row=5, column=0, sticky="E")
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Label(frame, text="beta:").grid(row=6, column=0, sticky="E")
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Label(frame, text="gamma:").grid(row=7, column=0, sticky="E")
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combobox_space_group = ttk.Combobox(frame, values=[group[0] for group in space_groups])
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combobox_space_group.grid(row=0, column=1, pady=5)
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combobox_unique_axis = ttk.Combobox(frame, values=["", "a", "b", "c"])
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combobox_unique_axis.grid(row=1, column=1, pady=5)
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entry_a = Entry(frame)
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entry_a.grid(row=2, column=1, pady=5)
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entry_b = Entry(frame)
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entry_b.grid(row=3, column=1, pady=5)
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entry_c = Entry(frame)
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entry_c.grid(row=4, column=1, pady=5)
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entry_alpha = Entry(frame)
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entry_alpha.grid(row=5, column=1, pady=5)
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entry_beta = Entry(frame)
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entry_beta.grid(row=6, column=1, pady=5)
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entry_gamma = Entry(frame)
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entry_gamma.grid(row=7, column=1, pady=5)
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# Create a button to generate the unit cell file
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generate_button = Button(frame, text="Generate", command=generate_unit_cell_file)
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generate_button.grid(row=8, columnspan=2, pady=10)
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# Run the Tkinter event loop
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window.mainloop()
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