#!/usr/bin/python
# -*- coding: UTF-8 -*-
# SPDX-License-Identifier: LGPL-3.0-or-later
# cython: language_level=3
# cython: linetrace=True
"""GUI version of ReacNetGenerator."""
import base64
import os
import tkinter as tk
import tkinter.filedialog as tkfd
import tkinter.messagebox as tkmb
import webbrowser
from multiprocessing import cpu_count
from . import ReacNetGenerator, __version__
from ._logging import logger
[docs]
class GUI:
"""GUI class."""
def __init__(self):
"""Init GUI class."""
logger.info(__doc__)
self._filename = ""
self._top = tk.Tk()
self._top.title(f"ReacNetGenerator {__version__}")
self._top.columnconfigure(4, weight=2)
self._filetype = tk.StringVar()
self._filetype.set("lammpsbondfile")
self._runhmm = tk.IntVar()
self._runhmm.set(0)
self._openpage = tk.IntVar()
self._openpage.set(1)
with open(
os.path.join(os.path.dirname(__file__), "static", "img-title.png"), "rb"
) as f:
imagedata = f.read()
titleimage = tk.PhotoImage(data=base64.b64encode(imagedata).decode())
self._titlelb = tk.Label(self._top, image=titleimage)
# self._titlelb.image = titleimage
self._filenamelb = tk.Label(self._top, text="Trajectory File")
self._filenameet = tk.Entry(self._top, width=45)
self._openbtn = tk.Button(
self._top, text="Select File", command=self._openfiles
)
self._filetypelb = tk.Label(self._top, text="File Type")
self._filetyperbbond = tk.Radiobutton(
text="LAMMPS Bond file", value="lammpsbondfile", variable=self._filetype
)
self._filetyperbtype = tk.Radiobutton(
text="LAMMPS Dump file", value="lammpsdumpfile", variable=self._filetype
)
self._runhmmcb = tk.Checkbutton(
text="HMM Filter", variable=self._runhmm, onvalue=1, offvalue=0
)
self._openpagecb = tk.Checkbutton(
text="Show Report", variable=self._openpage, onvalue=1, offvalue=0
)
self._atomnamelb = tk.Label(self._top, text="Atomic Symbol")
self._atomnameet = tk.Entry(self._top, width=18)
self._atomnameet.insert(0, "C H O")
self._runbtn = tk.Button(self._top, text="Analyze", command=self._run)
self._nproclb = tk.Label(self._top, text="Processor Number")
self._nprocet = tk.Entry(self._top, width=4)
self._nprocet.insert(0, str(cpu_count()))
self._titlelb.grid(row=0, column=0, columnspan=8, padx=20, pady=20)
self._filenamelb.grid(row=1, column=0, columnspan=2, padx=5, pady=5)
self._filenameet.grid(row=1, column=2, columnspan=5, padx=5, pady=5)
self._openbtn.grid(row=1, column=7, columnspan=1, padx=5, pady=5)
self._filetypelb.grid(row=2, column=0, columnspan=2, padx=5, pady=5)
self._filetyperbbond.grid(row=2, column=2, columnspan=2, padx=5, pady=5)
self._filetyperbtype.grid(row=2, column=4, columnspan=2, padx=5, pady=5)
self._atomnamelb.grid(row=3, column=0, columnspan=2, padx=5, pady=5)
self._atomnameet.grid(row=3, column=2, columnspan=2, padx=5, pady=5)
self._runhmmcb.grid(row=2, column=6, columnspan=2, padx=5, pady=5)
self._openpagecb.grid(row=3, column=6, columnspan=3, padx=5, pady=5)
self._runbtn.grid(row=4, column=0, columnspan=8, padx=10, pady=10)
self._nproclb.grid(row=3, column=4, padx=5, pady=5)
self._nprocet.grid(row=3, column=5, padx=5, pady=5)
[docs]
def gui(self):
"""Start the GUI."""
self._top.mainloop()
@property
def root(self):
"""Return the root of the GUI."""
return self._top
def _run(self):
filename = self._filenameet.get()
if os.path.exists(filename):
try:
reacnetgenerator = ReacNetGenerator(
inputfilename=self._filenameet.get(),
inputfiletype=self._filetype.get(),
atomname=self._atomnameet.get().split(),
runHMM=(self._runhmm.get() == 1),
nproc=int(self._nprocet.get()),
)
reacnetgenerator.runanddraw()
if self._openpage.get() == 1:
webbrowser.open_new(
os.path.abspath(reacnetgenerator.resultfilename)
)
except Exception as e:
logger.exception(e)
tkmb.showerror("Error", str(e))
else:
logger.error("File not exsit.")
tkmb.showerror("Error", "File not exsit.")
def _openfiles(self):
self._filename = tkfd.askopenfilename()
if self._filename != "":
self._filenameet.delete(0, tk.END)
self._filenameet.insert(0, self._filename)
[docs]
def gui():
"""Open GUI version of ReacNetGenerator."""
GUI().gui()
