sagasui

#!/usr/bin/env python3

"""
Created on Mon Mar 30 16:56:12 2020

@author: Christian M. Orr
"""
import sagasu_core
import tkinter as tk
import os
import sys
from mpl_toolkits.mplot3d import Axes3D
import subprocess
import shlex

# =============================================================================
# class IORedirector(object):
#     '''A general class for redirecting I/O to this Text widget.'''
#     def __init__(self, text_area):
#         self.text_area = text_area
# 
# 
# class StdoutRedirector(IORedirector):
#     '''A class for redirecting stdout to this Text widget.'''
#     def write(self, str):
#         self.text_area.write(str, False)
# 
# 
# def redirector(inputStr=""):
#     import sys
#     root = Toplevel()
#     T = Text(root)
#     sys.stdout = StdoutRedirector(T)
#     T.pack()
#     T.insert(END, inputStr)
# =============================================================================


os.system("module load mx")
os.system("module load global/cluster") 
path = os.getcwd()

HEIGHT = 1200
WIDTH = 1000


def run_sagasu(
    projname, pro_or_ana, highres, lowres, highsites, lowsites, fa_path, ntry, clust
):
    os.chdir(path)
    clusteranalysis = "y"
    projname = projname
    pro_or_ana = str(pro_or_ana).lower()
    highres = int((10 * float(highres)))
    lowres = int((10 * float(lowres)))
    highsites = int(highsites)
    lowsites = int(lowsites)
    insin = os.path.join(fa_path, projname + "_fa.ins")
    hklin = os.path.join(fa_path, projname + "_fa.hkl")
    ntry = int(ntry)
    statusofrun = "-hold_jid "
    clust = str(clust).lower()
    sagasu_core.shelx_write(projname)
    sagasu_core.run_sagasu_proc(
        pro_or_ana,
        projname,
        highres,
        lowres,
        highsites,
        lowsites,
        insin,
        hklin,
        path,
        ntry,
        statusofrun,
        clust,
    )
    sagasu_core.cleanup_prev(path, projname, highres, lowres, highsites, lowsites)
    sagasu_core.run_sagasu_analysis(
        projname, highres, lowres, highsites, lowsites, path, clusteranalysis
    )
    sagasu_core.tophits(projname, path)


height = 1000
width = 1000

root = tk.Tk()
root.title("Sagasu - SHELXD Grid Search")
root.configure(background="white", height=height, width=width)

sagasutitle = tk.Label(root, text="探す", font=120, bg="blue", fg="black").grid(
    row=0, column=0, columnspan=4
)

frame = tk.Frame(root, bg="#80c1ff", bd=5)
frame.grid(row=1, column=1)

pa = tk.StringVar()
tk.Radiobutton(frame, text="Processing", variable=pa, value="p").grid(
    row=1, column=0, columnspan=2, padx=5, pady=5
)
tk.Radiobutton(frame, text="Analysis", variable=pa, value="a").grid(
    row=1, column=2, columnspan=2, padx=5, pady=5
)

projnameTxt = tk.Label(frame, text="Project name: ", fg="black").grid(row=2, column=0)

projnameIn = tk.Entry(frame, width=10, bg="green")
projnameIn.grid(row=2, column=1, columnspan=3, sticky="W")

fa_pathTxt = tk.Label(frame, text="Project path: ", fg="black").grid(row=3, column=0)

fa_pathIn = tk.Entry(frame, width=40)
fa_pathIn.grid(row=3, column=1, columnspan=3, sticky="W")

lowresTxt = tk.Label(frame, text="Low res: ", fg="black").grid(row=4, column=0)

lowresIn = tk.Entry(frame, width=4)
lowresIn.grid(row=4, column=1)

highresTxt = tk.Label(frame, text="High res: ", fg="black").grid(row=4, column=2)

highresIn = tk.Entry(frame, width=4)
highresIn.grid(row=4, column=3)

lowsitesTxt = tk.Label(frame, text="Low sites: ", fg="black").grid(row=5, column=0)

lowsitesIn = tk.Entry(frame, width=4)
lowsitesIn.grid(row=5, column=1)

highsitesTxt = tk.Label(frame, text="High sites: ", fg="black").grid(row=5, column=2)

highsitesIn = tk.Entry(frame, width=4)
highsitesIn.grid(row=5, column=3)

ntryTxt = tk.Label(frame, text="Trys: ", fg="black").grid(row=6, column=0)

ntryIn = tk.Entry(frame, width=7)
ntryIn.grid(row=6, column=2, columnspan=2)

cl = tk.StringVar()
tk.Radiobutton(frame, text="Cluster", variable=cl, value="c").grid(
    row=7, column=0, columnspan=2, padx=5, pady=5
)
tk.Radiobutton(frame, text="Local", variable=cl, value="l").grid(
    row=7, column=2, columnspan=2, padx=5, pady=5
)

sub = tk.Button(
    frame,
    text="Run Sagasu",
    width=15,
    command=lambda: run_sagasu(
        projnameIn.get(),
        pa.get(),
        highresIn.get(),
        lowresIn.get(),
        highsitesIn.get(),
        lowsitesIn.get(),
        fa_pathIn.get(),
        ntryIn.get(),
        cl.get(),
    ),
).grid(row=8, column=1, columnspan=3, sticky="E")

output = tk.Frame(root, bg="white", bd=5)
output.grid(row=2, column=1)

scroll = tk.Scrollbar(output)
text = tk.Text(output, height=20, width=100)

scroll.pack(side=tk.RIGHT, fill=tk.Y)
text.pack(side=tk.LEFT, fill=tk.Y)

root.mainloop()