BioAtom.ipynb

{
 "cells": [
  {
   "cell_type": "code",
   "execution_count": 8,
   "id": "a6c6a39b",
   "metadata": {},
   "outputs": [],
   "source": [
    "#Versión 1.0\n",
    "\n",
    "#Desarrollado por:\n",
    "#Arturo Aley Cruz Colen\n",
    "#Jairo Josué Hernández Hernández\n",
    "#Lizeth Hernández Reyes\n",
    "#IPN - ESIME Culhuacán - Ing. en Computación\n",
    "\n",
    "#Este código ha sido desarrollado y escrito en Jupyter Notebook:\n",
    "#Asegúrate de tener las siguientes librerias instaladas:\n",
    "\n",
    "#tkinter\n",
    "#os\n",
    "#webbrowser\n",
    "#PIL\n",
    "#paramiko\n",
    "#win10toast\n",
    "\n",
    "#Notas importantes\n",
    "#Si requiere de comandos diferentes para la ejecucion de SIESTA vaya a la linea: 1058\n",
    "#para modificar el script"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 9,
   "id": "aa5b4acd",
   "metadata": {},
   "outputs": [],
   "source": [
    "#función que se ejecuta cuando se intenta realizar una función sin establecer una conexión previa con un servidor\n",
    "\n",
    "import tkinter.messagebox\n",
    "\n",
    "def advert_doc():\n",
    "    \n",
    "    tkinter.messagebox.showinfo(\"Advertencia\", \"No se ha establecido una conexión al servidor\")"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 10,
   "id": "e720726d",
   "metadata": {},
   "outputs": [],
   "source": [
    "#Ventana con información de los desarrolladores y la versión del software\n",
    "def show_info():\n",
    "    import tkinter.messagebox\n",
    "    \n",
    "    tkinter.messagebox.showinfo('Acerca de',\n",
    "                                'BioAtom Versión 1.0\\n\\n'\n",
    "                                'Desarrollado por alumnos del Instituto Politécnico Nacional\\nCiudad de México, México, 2021\\n\\n'\n",
    "                                'Arturo Aley Cruz Colen\\nJairo Josué Hernández Hernández\\nLizeth Hernández Reyes\\n\\n'\n",
    "                                'Este software es libre y gratuito. Puedes descargar el código fuente desde Código fuente en el menú principal.')\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 11,
   "id": "1646b5c5",
   "metadata": {},
   "outputs": [],
   "source": [
    "#Abre la página web del repositorio en GitHub con el código fuente\n",
    "def open_link_code():\n",
    "    import webbrowser\n",
    "\n",
    "    webbrowser.open('https://github.com/aleycolen98/ATOM')"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 12,
   "id": "d71e24dc",
   "metadata": {},
   "outputs": [],
   "source": [
    "#Abre el manual del software en formato pdf\n",
    "def open_manual():\n",
    "    import os\n",
    "    \n",
    "    path = 'MANUAL_ATOM.pdf'\n",
    "    os.system(path)"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 13,
   "id": "ea6f76d0",
   "metadata": {},
   "outputs": [],
   "source": [
    "# Función para el menú principal\n",
    "\n",
    "def menu_principal():    \n",
    "    \n",
    "    from tkinter import ttk\n",
    "    import tkinter.messagebox\n",
    "    from PIL import ImageTk, Image\n",
    "    from win10toast import ToastNotifier\n",
    "   \n",
    "    #Creacion de una ventana raiz\n",
    "    root = Tk()\n",
    "    root.title(\"BioAtom\")\n",
    "    root.geometry(\"670x300\")\n",
    "    root.config(bg=\"#fafffa\") \n",
    "    root.wm_iconbitmap('bio.ico')\n",
    "    root.iconbitmap('bio.ico')\n",
    "    \n",
    "    #Posiciona la ventana en el centro\n",
    "    ancho_ventana = 670\n",
    "    alto_ventana = 300\n",
    "    x_ventana = root.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "    y_ventana = root.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "    posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "    root.geometry(posicion)\n",
    "    root.resizable (0,0) #Bloquea la ventana para aumento de tamaño\n",
    "    \n",
    "    #Imagen de fondo\n",
    "    img_23=PhotoImage(file=\"Porta.png\")\n",
    "    fondo_imagen=Label(root,bg=\"#fafffa\", image=img_23)\n",
    "    fondo_imagen.place(x=-100, y=0)\n",
    "    \n",
    "    #Barra Superior\n",
    "    barraMenu=Menu(root)\n",
    "    root.config(menu=barraMenu)\n",
    "    archivoMenu=Menu(barraMenu)\n",
    "    \n",
    "\n",
    "    barraMenu.add_command(label=\"Manual de usuario\", command = open_manual)\n",
    "    barraMenu.add_command(label=\"Acerca de\", command = show_info)\n",
    "    barraMenu.add_command(label=\"Código fuente\", command =  open_link_code)\n",
    "    \n",
    "    #Titulo Principal\n",
    "    tituloVentana=Label(root, text=\"BioAtom\",fg=\"#122405\", bg=\"#fafffa\",font=(\"Lucida Bright\", 30, \"bold\"))\n",
    "    tituloVentana.place(x=410, y=30)\n",
    "    \n",
    "    #Función del primer modulo, contiene todo lo referente a la creación del archivo fdf\n",
    "  \n",
    "    def data_entrada():\n",
    "        import tkinter as Tk\n",
    "        btn.config(state='disable')\n",
    "        from tkinter import ttk \n",
    "        window_1=Tk.Toplevel(root) #Creamos Raíz\n",
    "        window_1.title('Entrada de datos')\n",
    "        window_1.iconbitmap('bio.ico')\n",
    "        import tkinter.messagebox\n",
    "        import Periodica as E\n",
    "\n",
    "        ventanaEntrada=Frame(window_1, width=1100, height=600, bg=\"#e9f8dd\") #Creamos Frame Principal\n",
    "        ventanaEntrada.pack()\n",
    "\n",
    "        ancho_ventana = 1100\n",
    "        alto_ventana = 600\n",
    "        x_ventana = window_1.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "        y_ventana = window_1.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "        posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "        window_1.geometry(posicion)\n",
    "        window_1.resizable (0,0) \n",
    "        \n",
    "        def on_close():  \n",
    "                  \n",
    "            window_1.destroy()  # Destruimos la ventana secundaria\n",
    "            btn.config(state='normal')  # habilitamos el botón\n",
    "        \n",
    "       \n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                                 #TITULOS\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "        #PRIMERA FILA\n",
    "        tagSysName=Label(ventanaEntrada, text=\"Nombre del sistema : \", bg=\"#e9f8dd\")\n",
    "        tagSysName.place(x=40,y=65)\n",
    "\n",
    "        tagSys=Label(ventanaEntrada, text=\"Etiqueta del sistema : \", bg=\"#e9f8dd\")\n",
    "        tagSys.place(x=220,y=65)\n",
    "\n",
    "        #SEGUNDA FILA\n",
    "        tagNAt=Label(ventanaEntrada, text=\"Número de átomos : \", bg=\"#e9f8dd\")\n",
    "        tagNAt.place(x=40,y=125)\n",
    "\n",
    "        tagNEs=Label(ventanaEntrada, text=\"Número de especies : \", bg=\"#e9f8dd\")\n",
    "        tagNEs.place(x=220,y=125)\n",
    "\n",
    "        tagPRe=Label(ventanaEntrada, text=\"Parámetro de red : \", bg=\"#e9f8dd\")\n",
    "        tagPRe.place(x=400,y=125)\n",
    "\n",
    "        tagCAb=Label(ventanaEntrada, text=\"Cálculo de bandas : \", bg=\"#e9f8dd\")\n",
    "        tagCAb.place(x=580,y=125)\n",
    "\n",
    "        uniPRe=Label(ventanaEntrada, text=\"Ang\", bg=\"#e9f8dd\")\n",
    "        uniPRe.place(x=527 ,y=150)\n",
    "\n",
    "\n",
    "        #TERCER FILA\n",
    "\n",
    "        tagENc=Label(ventanaEntrada, text=\"Energía de corte : \", bg=\"#e9f8dd\")\n",
    "        tagENc.place(x=40,y=185)\n",
    "\n",
    "        uniENc=Label(ventanaEntrada, text=\"Ry\", bg=\"#e9f8dd\")\n",
    "        uniENc.place(x=167,y=210)\n",
    "\n",
    "        tagMAs=Label(ventanaEntrada, text=\"MaxSCFIterations : \", bg=\"#e9f8dd\")\n",
    "        tagMAs.place(x=220,y=185)\n",
    "\n",
    "        tagDMTol=Label(ventanaEntrada, text=\"DM. Tolerance : \", bg=\"#e9f8dd\")\n",
    "        tagDMTol.place(x=400,y=185)\n",
    "\n",
    "        tagMDNum=Label(ventanaEntrada, text=\"MD. NumCGsteps : \", bg=\"#e9f8dd\")\n",
    "        tagMDNum.place(x=580,y=185)\n",
    "        #CUARTA FILA\n",
    "\n",
    "        tagMDMax=Label(ventanaEntrada, text=\"MD. MaxForceTol : \", bg=\"#e9f8dd\")\n",
    "        tagMDMax.place(x=40,y=245)\n",
    "\n",
    "        tagSPol=Label(ventanaEntrada, text=\"SpinPolarized : \", bg=\"#e9f8dd\")\n",
    "        tagSPol.place(x=220,y=245)\n",
    "\n",
    "        tagMDVar=Label(ventanaEntrada, text=\"MD. VariableCell : \", bg=\"#e9f8dd\")\n",
    "        tagMDVar.place(x=400,y=245)\n",
    "\n",
    "        tagConCal=Label(ventanaEntrada, text=\"¿Continuación de otro cálculo? \", bg=\"#e9f8dd\")\n",
    "        tagConCal.place(x=580,y=245)\n",
    "\n",
    "        uniMDMax=Label(ventanaEntrada, text=\"eV/Ang\", bg=\"#e9f8dd\")\n",
    "        uniMDMax.place(x=165 ,y=270)\n",
    "\n",
    "        #QUINTA FILA\n",
    "\n",
    "        tagForCoor=Label(ventanaEntrada, text=\"Formato de coordenadas átomicas : \", bg=\"#e9f8dd\")\n",
    "        tagForCoor.place(x=40,y=305)\n",
    "\n",
    "        #SEXTA FILA\n",
    "\n",
    "        tagVectorBlock=Label(ventanaEntrada, text=\"Bloque de Vectores(3x3): \", bg=\"#e9f8dd\")\n",
    "        tagVectorBlock.place(x=866, y=187)\n",
    "\n",
    "        tagKpointsB=Label(ventanaEntrada, text=\"Puntos K(3x4): \", bg=\"#e9f8dd\")\n",
    "        tagKpointsB.place(x=866, y=307)\n",
    "\n",
    "        tagCoordAtoFormat=Label(ventanaEntrada, text=\"Opciones Avanzadas \", bg=\"#e9f8dd\")\n",
    "        tagCoordAtoFormat.place(x=40, y=393)\n",
    "\n",
    "        #OPCIONES AVANZADAS\n",
    "        \n",
    "        tagPAOBaSy=Label(ventanaEntrada, text=\"PAO.BasisSize: \", bg=\"#e9f8dd\")\n",
    "        tagPAOBaSy.place(x=40, y=425)\n",
    "\n",
    "        tagPAOEnSh=Label(ventanaEntrada, text=\"PAO.EnergyShift: \", bg=\"#e9f8dd\")\n",
    "        tagPAOEnSh.place(x=220, y=425)\n",
    "\n",
    "        tagXCfunc=Label(ventanaEntrada, text=\"XC.functional: \", bg=\"#e9f8dd\")\n",
    "        tagXCfunc.place(x=400, y=425)\n",
    "\n",
    "        tagXCaut=Label(ventanaEntrada, text=\"XC.autors: \", bg=\"#e9f8dd\")\n",
    "        tagXCaut.place(x=580, y=425)\n",
    "\n",
    "        #Etiquetas para unidades\n",
    "        tagUniEnSh=Label(ventanaEntrada, text=\"eV\", bg=\"#e9f8dd\")\n",
    "        tagUniEnSh.place(x=350,y=450)\n",
    "\n",
    "\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                             #CAJAS DE TEXTO\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "        #Clase para inicializar los objetos que permiten ver un cuadro con información de los parametros al pasar el cursor encima de las entry\n",
    "        class ToolTip(object):\n",
    "\n",
    "            def __init__(self, widget):\n",
    "                self.widget = widget\n",
    "                self.tipwindow = None\n",
    "                self.id = None\n",
    "                self.x = self.y = 0\n",
    "\n",
    "            def showtip(self, text):\n",
    "                \"Display text in tooltip window\"\n",
    "                self.text = text\n",
    "                if self.tipwindow or not self.text:\n",
    "                    return\n",
    "                x, y, cx, cy = self.widget.bbox(\"insert\")\n",
    "                x = x + self.widget.winfo_rootx() + 57\n",
    "                y = y + cy + self.widget.winfo_rooty() +27\n",
    "                self.tipwindow = tw = Toplevel(self.widget)\n",
    "                tw.wm_overrideredirect(1)\n",
    "                tw.wm_geometry(\"+%d+%d\" % (x, y))\n",
    "                label = Label(tw, text=self.text, justify=LEFT,\n",
    "                              background=\"#f9ff9e\", relief=SOLID, borderwidth=1,\n",
    "                              font=(\"tahoma\", \"8\", \"normal\"))\n",
    "                label.pack(ipadx=1)\n",
    "            def hidetip(self):\n",
    "                tw = self.tipwindow\n",
    "                self.tipwindow = None\n",
    "                if tw:\n",
    "                    tw.destroy()\n",
    "\n",
    "        def CreateToolTip(widget, text):\n",
    "            toolTip = ToolTip(widget)\n",
    "            def enter(event):\n",
    "                toolTip.showtip(text)\n",
    "                widget.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "            def leave(event):\n",
    "                toolTip.hidetip()\n",
    "                widget.config(background=\"white\", foreground= \"black\")\n",
    "            widget.bind('<Enter>', enter)\n",
    "            widget.bind('<Leave>', leave)\n",
    "        \n",
    "        \n",
    "        #Declaracion de las entradas del formulario para generar el fdf\n",
    "        #PRIMER FILA\n",
    "        txBoxSys=Entry(ventanaEntrada)\n",
    "        txBoxSys.place(x=43,y=90)\n",
    "        #Configuración de evento\n",
    "        def on_enter1(e):\n",
    "           txBoxSys.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave1(e):\n",
    "           txBoxSys.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxSys.bind('<Enter>', on_enter1)\n",
    "        txBoxSys.bind('<Leave>', on_leave1)\n",
    "        CreateToolTip(txBoxSys, text = 'Nombre descriptivo. Establece el nombre del FDF.')\n",
    "\n",
    "        txBoxSysName=Entry(ventanaEntrada)\n",
    "        txBoxSysName.place(x=223,y=90)\n",
    "        def on_enter2(e):\n",
    "           txBoxSysName.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave2(e):\n",
    "           txBoxSysName.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxSysName.bind('<Enter>', on_enter2)\n",
    "        txBoxSysName.bind('<Leave>', on_leave2)\n",
    "        CreateToolTip(txBoxSysName, text=\"Establece el nombre para\\nlos archivos de salida.\")\n",
    "\n",
    "        #SEGUNDA FILA\n",
    "        txBoxNAt=Entry(ventanaEntrada)\n",
    "        txBoxNAt.place(x=43,y=150)\n",
    "        CreateToolTip(txBoxNAt, text = 'Rango permitido:\\n'\n",
    "                         'De 1 a 1000 átomos.')\n",
    "\n",
    "        txBoxNEs=Entry(ventanaEntrada)\n",
    "        txBoxNEs.place(x=223,y=150)\n",
    "        CreateToolTip(txBoxNEs, text = 'Rango permitido:\\n'\n",
    "                         'De 1 a 15 especies.')\n",
    "\n",
    "        txBoxPRe=Entry(ventanaEntrada)\n",
    "        txBoxPRe.place(x=403,y=150)\n",
    "        def on_enter5(e):\n",
    "           txBoxPRe.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave5(e):\n",
    "           txBoxPRe.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxPRe.bind('<Enter>', on_enter5)\n",
    "        txBoxPRe.bind('<Leave>', on_leave5)\n",
    "\n",
    "       #Matriz de vectores\n",
    "        txBoxVB1_1=Entry(ventanaEntrada)\n",
    "        txBoxVB1_1.place(x=870, y=210, width=50)\n",
    "        txBoxVB1_1.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB2_1=Entry(ventanaEntrada)\n",
    "        txBoxVB2_1.place(x=935, y=210, width=50)\n",
    "        txBoxVB2_1.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB3_1=Entry(ventanaEntrada)\n",
    "        txBoxVB3_1.place(x=1000, y=210, width=50)\n",
    "        txBoxVB3_1.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB1_2=Entry(ventanaEntrada)\n",
    "        txBoxVB1_2.place(x=870, y=240, width=50)\n",
    "        txBoxVB1_2.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB2_2=Entry(ventanaEntrada)\n",
    "        txBoxVB2_2.place(x=935, y=240, width=50)\n",
    "        txBoxVB2_2.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB3_2=Entry(ventanaEntrada)\n",
    "        txBoxVB3_2.place(x=1000, y=240, width=50)\n",
    "        txBoxVB3_2.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB1_3=Entry(ventanaEntrada)\n",
    "        txBoxVB1_3.place(x=870, y=270, width=50)\n",
    "        txBoxVB1_3.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB2_3=Entry(ventanaEntrada)\n",
    "        txBoxVB2_3.place(x=935, y=270, width=50)\n",
    "        txBoxVB2_3.insert(INSERT,\"0.00000\")\n",
    "\n",
    "        txBoxVB3_3=Entry(ventanaEntrada)\n",
    "        txBoxVB3_3.place(x=1000, y=270, width=50)\n",
    "        txBoxVB3_3.insert(INSERT,\"0.00000\")\n",
    "\n",
    "\n",
    "        #Matriz Puntos K\n",
    "        txBoxKP1_1=Entry(ventanaEntrada)\n",
    "        txBoxKP1_1.place(x=875, y=330, width=30)\n",
    "        txBoxKP1_1.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP2_1=Entry(ventanaEntrada)\n",
    "        txBoxKP2_1.place(x=922, y=330, width=30)\n",
    "        txBoxKP2_1.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP3_1=Entry(ventanaEntrada)\n",
    "        txBoxKP3_1.place(x=971, y=330, width=30)\n",
    "        txBoxKP3_1.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP4_1=Entry(ventanaEntrada)\n",
    "        txBoxKP4_1.place(x=1015, y=330, width=30)\n",
    "        txBoxKP4_1.insert(INSERT,\"00.0\")\n",
    "        CreateToolTip(txBoxKP4_1, text=\"Valores permitidos para\\ncuarta columna:\\nmenores o iguales a 1\")\n",
    "\n",
    "        txBoxKP1_2=Entry(ventanaEntrada)\n",
    "        txBoxKP1_2.place(x=875, y=360, width=30)\n",
    "        txBoxKP1_2.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP2_2=Entry(ventanaEntrada)\n",
    "        txBoxKP2_2.place(x=922, y=360, width=30)\n",
    "        txBoxKP2_2.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP3_2=Entry(ventanaEntrada)\n",
    "        txBoxKP3_2.place(x=971, y=360, width=30)\n",
    "        txBoxKP3_2.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP4_2=Entry(ventanaEntrada)\n",
    "        txBoxKP4_2.place(x=1015, y=360, width=30)\n",
    "        txBoxKP4_2.insert(INSERT,\"00.0\")\n",
    "\n",
    "        txBoxKP1_3=Entry(ventanaEntrada)\n",
    "        txBoxKP1_3.place(x=875, y=390, width=30)\n",
    "        txBoxKP1_3.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP2_3=Entry(ventanaEntrada)\n",
    "        txBoxKP2_3.place(x=922, y=390, width=30)\n",
    "        txBoxKP2_3.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP3_3=Entry(ventanaEntrada)\n",
    "        txBoxKP3_3.place(x=971, y=390, width=30)\n",
    "        txBoxKP3_3.insert(INSERT,\"00\")\n",
    "\n",
    "        txBoxKP4_3=Entry(ventanaEntrada)\n",
    "        txBoxKP4_3.place(x=1015, y=390, width=30)\n",
    "        txBoxKP4_3.insert(INSERT,\"00.0\")\n",
    "\n",
    "        #TERCER FILA\n",
    "\n",
    "        txBoxENc=Entry(ventanaEntrada)\n",
    "        txBoxENc.place(x=43,y=210)\n",
    "        CreateToolTip(txBoxENc, text = 'Valor máximo recomendado:\\n'\n",
    "                         '700 Ry.')\n",
    "\n",
    "        txBoxMAs=Entry(ventanaEntrada)\n",
    "        txBoxMAs.place(x=223,y=210)\n",
    "        CreateToolTip(txBoxMAs, text = 'Valor máximo recomendado:\\n'\n",
    "                         '200.')\n",
    "\n",
    "        txBoxDMTol=Entry(ventanaEntrada)\n",
    "        txBoxDMTol.place(x=403,y=210)\n",
    "        CreateToolTip(txBoxDMTol, text = 'Valor máximo recomendado:\\n'\n",
    "                         '1.d-4.')\n",
    "\n",
    "        txBoxMDNum=Entry(ventanaEntrada)\n",
    "        txBoxMDNum.place(x=583,y=210)\n",
    "        CreateToolTip(txBoxMDNum, text = 'Si el valor es 0 (cero):\\n'\n",
    "                         'No se realizará optimización geométrica.')\n",
    "\n",
    "        #CUARTA FILA\n",
    "        txBoxMDMax=Entry(ventanaEntrada)\n",
    "        txBoxMDMax.place(x=43,y=270)\n",
    "        CreateToolTip(txBoxMDMax, text = 'Rango permitido:\\n'\n",
    "                         'De 0.05 a 0.1.')\n",
    "\n",
    "        #QUINTA FILA\n",
    "\n",
    "        txBoxForCoor=Entry(ventanaEntrada)\n",
    "        txBoxForCoor.place(x=43,y=330)\n",
    "        txBoxForCoor.insert(INSERT,\"Fractional\")\n",
    "        def on_enter11(e):\n",
    "           txBoxForCoor.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave11(e):\n",
    "           txBoxForCoor.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxForCoor.bind('<Enter>', on_enter11)\n",
    "        txBoxForCoor.bind('<Leave>', on_leave11)\n",
    "        CreateToolTip(txBoxForCoor, text = 'Formato de las coordenadas atómicas en la entrada.\\n'\n",
    "                                            'Bohr = Coordenadas cartesianas en bohrs.\\n'\n",
    "                                             'Ang = Coordenadas cartesianas en angstroms.\\n'\n",
    "                                             'ScaledCartesian = Coordenadas cartesianas, unidades de la Lattice Constant.\\n'\n",
    "                                             'Fractional = Hace referencia a Lattice Vectors.')\n",
    "\n",
    "        #Entradas de las Opciones Avanzadas\n",
    "        txBoxPAOBaSy=Entry(ventanaEntrada)\n",
    "        txBoxPAOBaSy.place(x=43, y=450)\n",
    "        txBoxPAOBaSy.insert(END, 'DZP')\n",
    "        def on_enter12(e):\n",
    "           txBoxPAOBaSy.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave12(e):\n",
    "           txBoxPAOBaSy.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxPAOBaSy.bind('<Enter>', on_enter12)\n",
    "        txBoxPAOBaSy.bind('<Leave>', on_leave12)\n",
    "\n",
    "        txBoxPAOEnSh=Entry(ventanaEntrada)\n",
    "        txBoxPAOEnSh.place(x=223, y=450)\n",
    "        txBoxPAOEnSh.insert(END, '0.02')\n",
    "        def on_enter13(e):\n",
    "           txBoxPAOEnSh.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave13(e):\n",
    "           txBoxPAOEnSh.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxPAOEnSh.bind('<Enter>', on_enter13)\n",
    "        txBoxPAOEnSh.bind('<Leave>', on_leave13)\n",
    "\n",
    "        txBoxXCfunc=Entry(ventanaEntrada)\n",
    "        txBoxXCfunc.place(x=403, y=450)\n",
    "        txBoxXCfunc.insert(END, 'GGA')\n",
    "        def on_enter14(e):\n",
    "           txBoxXCfunc.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave14(e):\n",
    "           txBoxXCfunc.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxXCfunc.bind('<Enter>', on_enter14)\n",
    "        txBoxXCfunc.bind('<Leave>', on_leave14)\n",
    "        CreateToolTip(txBoxXCfunc, text = 'LDA = Local Density Approximation\\n'\n",
    "                         'GGA ≡ Generalized Gradient Approximation')\n",
    "\n",
    "\n",
    "        txBoxXCaut=Entry(ventanaEntrada)\n",
    "        txBoxXCaut.place(x=583, y=450)\n",
    "        txBoxXCaut.insert(END, 'PBE')\n",
    "        def on_enter15(e):\n",
    "           txBoxXCaut.config(background=\"#cee7b6\", foreground= \"black\")\n",
    "        def on_leave15(e):\n",
    "           txBoxXCaut.config(background=\"white\", foreground= \"black\")\n",
    "        txBoxXCaut.bind('<Enter>', on_enter15)\n",
    "        txBoxXCaut.bind('<Leave>', on_leave15)\n",
    "        CreateToolTip(txBoxXCaut, text = 'PBE = Perdew-Burke-Ernzerhof\\n'\n",
    "                                        'CA = Ceperley-Alder\\n'\n",
    "                                        'PZ = Perdew-Zunger\\n'\n",
    "                                        'PW92 = Perdew-Wang-92\\n'\n",
    "                                        'WC = Wu-Cohen\\n'\n",
    "                                        'BLYP = Becke-Lee-Yang-Parr')\n",
    "\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                         #SLIDE BOX\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "        \n",
    "        #Debido a que no interesa que el usuario introduzca otros valores, las slidebox estan en modo de solo lectura\n",
    "        ComBoxCalBanda=ttk.Combobox(ventanaEntrada, values=[\"SÍ\", \"NO\"], width=17, height=2, state=\"readonly\")\n",
    "        ComBoxCalBanda.place(x=583, y=150)\n",
    "        ComBoxCalBanda.set('NO')\n",
    "        \n",
    "        \n",
    "        ComBoxSPol=ttk.Combobox(ventanaEntrada, values=[\"TRUE\", \"FALSE\"], width=17, height=2, state=\"readonly\")\n",
    "        ComBoxSPol.place(x=223, y=270)\n",
    "        ComBoxSPol.set(\"FALSE\")\n",
    "        \n",
    "        ComBoxMDVal=ttk.Combobox(ventanaEntrada, values=[\"TRUE\", \"FALSE\"], width=17, height=2, state=\"readonly\")\n",
    "        ComBoxMDVal.place(x=403, y=270)\n",
    "        ComBoxMDVal.set(\"FALSE\")\n",
    "        \n",
    "        ComBoxConCal=ttk.Combobox(ventanaEntrada, values=[\"SÍ\", \"NO\"], width=17, height=2, state=\"readonly\")\n",
    "        ComBoxConCal.place(x=583, y=270)\n",
    "        ComBoxConCal.set(\"NO\")\n",
    "\n",
    "\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                            #GENERAR FDF\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "\n",
    "        def GENERATE_FDF():\n",
    "\n",
    "            #Declaramos las variables que guardaran el valor \"extraido de las ENTRY\"\n",
    "            vsysname = txBoxSys.get()\n",
    "            vsyslab = txBoxSysName.get()\n",
    "            vnumatoms = int(txBoxNAt.get()) \n",
    "            vnumofspe = int(txBoxNEs.get())\n",
    "            vlatticons = txBoxPRe.get() \n",
    "            vcalband = ComBoxCalBanda.get()\n",
    "            venercut = int(txBoxENc.get())\n",
    "            vmaxscfi = int(txBoxMAs.get())\n",
    "            vdmtole = txBoxDMTol.get()\n",
    "            vnumgcste = txBoxMDNum.get()\n",
    "            vmdmaxftool = float(txBoxMDMax.get())\n",
    "            vspinpo = ComBoxSPol.get()\n",
    "            vvarcell = ComBoxMDVal.get()\n",
    "            vcontical = ComBoxConCal.get()\n",
    "            vatcoorformat = txBoxForCoor.get()\n",
    "            vpaobasy = txBoxPAOBaSy.get()\n",
    "            vpaoensh = txBoxPAOEnSh.get()\n",
    "            vxcfunc = txBoxXCfunc.get()\n",
    "            vxcaut = txBoxXCaut.get()\n",
    "            \n",
    "            #variables para la matriz de vectores\n",
    "            vvecat1_1 = txBoxVB1_1.get()\n",
    "            vvecat2_1 = txBoxVB2_1.get()\n",
    "            vvecat3_1 = txBoxVB3_1.get()\n",
    "\n",
    "            vvecat1_2 = txBoxVB1_2.get()\n",
    "            vvecat2_2 = txBoxVB2_2.get()\n",
    "            vvecat3_2 = txBoxVB3_2.get()\n",
    "\n",
    "            vvecat1_3 = txBoxVB1_3.get()\n",
    "            vvecat2_3 = txBoxVB2_3.get()\n",
    "            vvecat3_3 = txBoxVB3_3.get()\n",
    "\n",
    "\n",
    "            #Variables para la matriz de puntos k\n",
    "\n",
    "            vmatkpoin1_1 = txBoxKP1_1.get()\n",
    "            vmatkpoin2_1 = txBoxKP2_1.get()\n",
    "            vmatkpoin3_1 = txBoxKP3_1.get()\n",
    "            vmatkpoin4_1 = float(txBoxKP4_1.get())\n",
    "\n",
    "            vmatkpoin1_2 = txBoxKP1_2.get()\n",
    "            vmatkpoin2_2 = txBoxKP2_2.get()\n",
    "            vmatkpoin3_2 = txBoxKP3_2.get()\n",
    "            vmatkpoin4_2 = float(txBoxKP4_2.get())\n",
    "\n",
    "            vmatkpoin1_3 = txBoxKP1_3.get()\n",
    "            vmatkpoin2_3 = txBoxKP2_3.get()\n",
    "            vmatkpoin3_3 = txBoxKP3_3.get()\n",
    "            vmatkpoin4_3 = float(txBoxKP4_3.get())\n",
    "\n",
    "\n",
    "            #Comprobación de parametros\n",
    "\n",
    "            bandera = 0\n",
    "\n",
    "            if vnumatoms <1 or vnumatoms >10000 :\n",
    "                bandera = 1\n",
    "                error1 = \"Valor fuera del límite (Debe ser entre 1 y 10000)\"\n",
    "            else:\n",
    "                error1 = \"Valor correcto\"\n",
    "\n",
    "            if vnumofspe < 1 or vnumofspe > 15 :\n",
    "                bandera = 1\n",
    "                error2 = \"Valor fuera del límite (Debe ser entre 1 y 15)\"\n",
    "            else:\n",
    "                error2 = \"Valor correcto\"\n",
    "\n",
    "            #Puntos K\n",
    "            if vmatkpoin4_1 < 0 or vmatkpoin4_1 > 1 :\n",
    "                bandera = 1\n",
    "                error6 = \"Valor fuera de límite (Debe ser menor o igual a 1)\"\n",
    "            else:\n",
    "                error6 = \"Valor Correcto\"\n",
    "\n",
    "            if vmatkpoin4_2 < 0 or vmatkpoin4_2 > 1 :\n",
    "                bandera = 1\n",
    "                error7 = \"Valor fuera de límite (Debe ser menor o igual a 1)\"\n",
    "            else:\n",
    "                error7 = \"Valor Correcto\"\n",
    "\n",
    "            if vmatkpoin4_3 < 0 or vmatkpoin4_3 > 1 :\n",
    "                bandera = 1\n",
    "                error8 = \"Valor fuera de límite (Debe ser menor o igual a 1)\"\n",
    "            else:\n",
    "                error8 = \"Valor Correcto\"\n",
    "\n",
    "            if vmdmaxftool < 0.05 or vmdmaxftool > 0.1 :\n",
    "                bandera = 1\n",
    "                error3 = \"Valor fuera del límite (Debe ser entre 0.05 y 0.1)\"\n",
    "            else:\n",
    "                error3 = \"Valor correcto\"\n",
    "\n",
    "\n",
    "            #Comprobacion calculo de bandas\n",
    "            if vcalband == \"SÍ\":\n",
    "                vcalband = \"\\nWriteBands    true\\n%block BandLines\\n1   1.000  1.000  1.000  L\\n20  0.000  0.000  0.000  \\Gamma\\n25  2.000  0.000  0.000  X\\n%endblock BandLines\"\n",
    "            else:\n",
    "                vcalband = \"\"\n",
    "\n",
    "            #Comprobacion SpinPolarized\n",
    "\n",
    "            if vspinpo == \"TRUE\":\n",
    "                vspinpo = \"SpinPolarized        true\"\n",
    "            else:\n",
    "                vspinpo = \"\"\n",
    "\n",
    "            #Comprobacion MD.VariableCell\n",
    "\n",
    "            if vvarcell == \"TRUE\":\n",
    "                vvarcell = \"MD.VariableCell       true\"\n",
    "            else:\n",
    "                vvarcell = \"\"\n",
    "\n",
    "            #Comprobacion continuacion de otro calculo\n",
    "\n",
    "            if vcontical == \"SÍ\":\n",
    "                vcontical = \"UseSaveData      true\"\n",
    "                \n",
    "            else:\n",
    "                vcontical = \"\"\n",
    "            \n",
    "\n",
    "            #Comprobacion de energía de corte\n",
    "\n",
    "            if venercut >700:\n",
    "                error4 = \"Tomar en cuenta consideraciones del equipo (ejem. memoria RAM para definir valor mín. y máx.)\"\n",
    "            else:\n",
    "                error4= \"Valor correcto\"\n",
    "\n",
    "\n",
    "            #Comprobación de MaxSCF\n",
    "\n",
    "            if vmaxscfi>200:\n",
    "                error5 = \"Con un valor mayor a 200 el algoritmo genera inestabilidad (errores)\"\n",
    "            else:\n",
    "                error5 = \"Valor correcto\"\n",
    "\n",
    "            #Parte de la creacion del fdf\n",
    "\n",
    "            if bandera == 0 :    \n",
    "                coordenadas=open(\"archivocoordenadas.txt\",\"r\")\n",
    "                registro=open(\"Registro.txt\",\"r\")\n",
    "                default_fdf_doc = open('%s.fdf'%(vsysname),'w')\n",
    "                default_fdf_doc.write(\"SystemName          %s\\n\"%(vsysname))\n",
    "                default_fdf_doc.write(\"SystemLabel         %s\\n\"%(vsyslab)+\"\\n\")\n",
    "                default_fdf_doc.write(\"NumberOfAtoms        %s\\n\"%(vnumatoms))\n",
    "                default_fdf_doc.write(\"NumberOfSpecies     %s\\n\"%(vnumofspe)+\"\\n\")\n",
    "                default_fdf_doc.write(\"%block ChemicalSpeciesLabel\\n\")\n",
    "\n",
    "                datos_regis=registro.read()\n",
    "                default_fdf_doc.write(datos_regis)\n",
    "\n",
    "                default_fdf_doc.write(\"%endblock ChemicalSpeciesLabel\\n\\n\")\n",
    "                if txBoxPAOBaSy.index(\"end\") != 0:\n",
    "                    default_fdf_doc.write(\"PAO.BasisSize    %s\\n\"%(vpaobasy))\n",
    "                \n",
    "                if txBoxPAOEnSh.index(\"end\") != 0:\n",
    "                    default_fdf_doc.write(\"PAO.EnergyShift   %s eV\\n\\n\"%(vpaoensh))\n",
    "                \n",
    "                if txBoxXCfunc.index(\"end\") != 0:\n",
    "                    default_fdf_doc.write(\"XC.functional %s\\n\"%(vxcfunc)) \n",
    "                \n",
    "                if txBoxXCaut.index(\"end\") != 0:\n",
    "                \n",
    "                    default_fdf_doc.write(\"XC.authors    %s\\n\\n\"%(vxcaut))\n",
    "\n",
    "                if txBoxPRe.index(\"end\") != 0:\n",
    "                    default_fdf_doc.write(\"LatticeConstant   %s\"%(vlatticons)+\" Ang\\n\")\n",
    "\n",
    "                default_fdf_doc.write(\"%block LatticeVectors\\n\")\n",
    "\n",
    "                default_fdf_doc.write(\"   %s    %s   %s\\n\"%(vvecat1_1,vvecat2_1,vvecat3_1))\n",
    "                default_fdf_doc.write(\"   %s    %s   %s\\n\"%(vvecat1_2,vvecat2_2,vvecat3_2))\n",
    "                default_fdf_doc.write(\"   %s    %s   %s\\n\"%(vvecat1_3,vvecat2_3,vvecat3_3))\n",
    "\n",
    "                default_fdf_doc.write(\"%endblock LatticeVectors\\n\\n\")\n",
    "                default_fdf_doc.write(\"%block kgrid_Monkhorst_Pack\\n\")\n",
    "\n",
    "                default_fdf_doc.write(\"   %s %s %s %s\\n\"%(vmatkpoin1_1,vmatkpoin2_1,vmatkpoin3_1,vmatkpoin4_1))\n",
    "                default_fdf_doc.write(\"   %s %s %s %s\\n\"%(vmatkpoin1_2,vmatkpoin2_2,vmatkpoin3_2,vmatkpoin4_2))\n",
    "                default_fdf_doc.write(\"   %s %s %s %s\\n\"%(vmatkpoin1_3,vmatkpoin2_3,vmatkpoin3_3,vmatkpoin4_3))\n",
    "\n",
    "                default_fdf_doc.write(\"%endblock kgrid_Monkhorst_Pack\\n\")\n",
    "                default_fdf_doc.write(\"%s\\n\\n\"%(vcalband))\n",
    "                default_fdf_doc.write(\"MeshCutoff        %s Ry \\n\\n\"%(venercut))\n",
    "                default_fdf_doc.write(\"MaxSCFIterations    %s\\n\"%(vmaxscfi))\n",
    "                default_fdf_doc.write(\"DM.MixingWeight      0.1\\n\")\n",
    "                default_fdf_doc.write(\"DM.NumberPulay       4\\n\")\n",
    "                \n",
    "                \n",
    "                default_fdf_doc.write(\"DM.Tolerance        %s\\n\\n\"%(vdmtole))\n",
    "                    \n",
    "                default_fdf_doc.write(\"SolutionMethod       diagon\\n\\n\")\n",
    "                default_fdf_doc.write(\"MD.TypeOfRun         cg\\n\")\n",
    "                default_fdf_doc.write(\"MD.NumCGsteps       %s\\n\"%(vnumgcste))\n",
    "                default_fdf_doc.write(\"MD.MaxForceTol      %s eV/Ang\\n\\n\"%(vmdmaxftool))\n",
    "                default_fdf_doc.write(\"%s\\n\"%(vspinpo))\n",
    "                default_fdf_doc.write(\"%s\\n\\n\"%(vvarcell))\n",
    "                default_fdf_doc.write(\"%s\\n\\n\"%(vcontical))\n",
    "                default_fdf_doc.write(\"AtomicCoordinatesFormat %s\\n\"%(vatcoorformat))\n",
    "                default_fdf_doc.write(\"%block AtomicCoordinatesAndAtomicSpecies\\n\")\n",
    "\n",
    "                datos_coor=coordenadas.read()\n",
    "                default_fdf_doc.write(datos_coor)\n",
    "\n",
    "                default_fdf_doc.write(\"%endblock AtomicCoordinatesAndAtomicSpecies\\n\")\n",
    "                default_fdf_doc.close()\n",
    "                coordenadas.close()\n",
    "                \n",
    "                #Generacion de las alertas\n",
    "\n",
    "                error_gen = \"--- Archivo generado satisfactoriamente ----\"\n",
    "                tkinter.messagebox.showinfo( \"Reporte de Errores\", \"Número de átomos: %s\\n\"%error1+\"Número de especies: %s\\n\"%error2+\"MD.MaxForceTol: %s\\n\\n\"%error3+\"Matriz de puntos K\\n\\nRenglón 1, Columna 4: %s\"%error6+\"\\nRenglón 2, Columna 4: %s\"%error7+ \"\\nRenglón 3, Columna 4: %s\"%error8+\"\\n\\n%s\"%error_gen+\"\\n\\n\\nAdvertencias: \\n\\nEnergía de Corte: %s\"%error4+ \"\\nMaxSCFIterations: %s\"%error5)\n",
    "\n",
    "            if bandera == 1:\n",
    "\n",
    "                error_gen = \"El archivo no se ha generado debido a errores en los parámetros\"\n",
    "                tkinter.messagebox.showwarning( \"Reporte de Errores\", \"Número de átomos: %s\\n\"%error1+\"Número de especies: %s\\n\"%error2+\"MD.MaxForceTol: %s\\n\\n\\n\\n\"%error3+\"Matriz de puntos K\\n\\nRenglón 1, Columna 4: %s\"%error6+\"\\nRenglón 2, Columna 4: %s\"%error7+\"\\nRenglón 3, Columna 4: %s\"%error8+\"\\n\\n%s\"%error_gen+\"\\n\\n\\nAdvertencias: \\n\\nEnergía de Corte: %s\"%error4+ \"\\nMaxSCFIterations: %s\"%error5)\n",
    "\n",
    "\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                      #MATRIZ DE ESPECIES QUÍMICAS\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "        def gen_especies_quimicas():\n",
    "            valor=int(txBoxNEs.get())\n",
    "            if valor>15:\n",
    "                tkinter.messagebox.showerror(\"Error\",\"Cantidad de especies fuera de rango.\")\n",
    "                return 0\n",
    "            else:\n",
    "                \n",
    "                btnGenSpChee.config(state='disabled')\n",
    "                w_1_1=Tk.Toplevel(window_1)\n",
    "                w_1_1.title(\"Etiqueta de Especies Químicas\")\n",
    "                w_1_1.iconbitmap('bio.ico')\n",
    "                \n",
    "                ancho_ventana = 400\n",
    "                alto_ventana = 200\n",
    "                x_ventana = w_1_1.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "                y_ventana = w_1_1.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "                posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "                w_1_1.geometry(posicion)\n",
    "                w_1_1.resizable (0,0) \n",
    "                \n",
    "                def on_close5():  \n",
    "                  \n",
    "                    w_1_1.destroy()  \n",
    "                    btnGenSpChee.config(state='normal')\n",
    "                \n",
    "                miFrame1=Frame(w_1_1, bg=\"#c2daaf\")\n",
    "                miFrame1.pack(fill=BOTH, expand=1)\n",
    "                miCanvas=Canvas(miFrame1, bg=\"#c2daaf\")\n",
    "                miCanvas.pack(side=LEFT, fill=BOTH, expand=1)\n",
    "                miScrollbar=ttk.Scrollbar(miFrame1, orient=VERTICAL, command=miCanvas.yview)\n",
    "                miScrollbar.pack(side=RIGHT, fill=Y)\n",
    "                miCanvas.configure(yscrollcommand=miScrollbar.set)\n",
    "                miCanvas.bind('<Configure>', lambda e: miCanvas.configure(scrollregion=miCanvas.bbox(\"all\")))\n",
    "                miFrame2=Frame(miCanvas, bg=\"#c2daaf\")\n",
    "                miCanvas.create_window((0,0), window=miFrame2, anchor=\"nw\"),\n",
    "                Elemento=[]\n",
    "                for x in range(1, valor+1):\n",
    "                        Entrada=Entry(miFrame2)\n",
    "                        Entrada.grid(row=x, column=2, padx=10, pady=10)\n",
    "                        Etiqueta=Label(miFrame2, text=x, bg=\"#c2daaf\")\n",
    "                        Etiqueta.grid(row=x,column=1,padx=10,pady=10)\n",
    "                        Elemento.append(Entrada)\n",
    "                def send_data():\n",
    "\n",
    "                    newfile=open(\"Registro.txt\",\"w\")\n",
    "                    x=0\n",
    "                    end=valor*3\n",
    "                    for x in range(0,valor):\n",
    "                        d=str(x+1)\n",
    "                        Ent1=Elemento[x].get()\n",
    "                        newfile.write(d+\" \"+E.Elementos[Ent1]+\"\\n\")\n",
    "                    newfile.close()\n",
    "                    newfile2=open(\"Registro.txt\",\"r\")\n",
    "\n",
    "                cuadroNombre1=Label(miFrame2, text=\"               \", bg=\"#c2daaf\")\n",
    "                cuadroNombre1.grid(row=0, column=0, padx=10, pady=5) \n",
    "                cuadroNombre2=Label(miFrame2, text=\"No.\", bg=\"#c2daaf\")\n",
    "                cuadroNombre2.grid(row=0, column=1, padx=10, pady=5) \n",
    "                cuadroNombre3=Label(miFrame2, text=\"Elemento\", bg=\"#c2daaf\")\n",
    "                cuadroNombre3.grid(row=0, column=2, padx=10, pady=5)\n",
    "\n",
    "                btn1=Button(miFrame2, text=\"Enviar\", command=send_data,width=12 )\n",
    "                btn1.grid(row=0, column=5, padx=10, pady=10)\n",
    "                \n",
    "                w_1_1.protocol(\"WM_DELETE_WINDOW\", on_close5) \n",
    "               \n",
    "\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                     #MATRIZ DE COORDENADAS ÁTOMICAS\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "\n",
    "        def coordenadas():\n",
    "            valor=int(txBoxNAt.get())\n",
    "            if valor>10000:\n",
    "                tkinter.messagebox.showerror(\"Error\",\"Cantidad de átomos fuera de rango.\")\n",
    "                return 0\n",
    "            else:\n",
    "                \n",
    "                btnGenCoordAtom.config(state='disabled')\n",
    "                w_1_2=Tk.Toplevel(window_1)\n",
    "                w_1_2.title(\"Coordenadas Atómicas\")\n",
    "                w_1_2.iconbitmap('bio.ico')\n",
    "\n",
    "                ancho_ventana = 700\n",
    "                alto_ventana = 200\n",
    "                x_ventana = root.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "                y_ventana = root.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "                posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "                w_1_2.geometry(posicion)\n",
    "                w_1_2.resizable (0,0) \n",
    "                \n",
    "                def on_close6():  \n",
    "                  \n",
    "                    w_1_2.destroy()  \n",
    "                    btnGenCoordAtom.config(state='normal') \n",
    "                \n",
    "                miFrame1=Frame(w_1_2, bg=\"#c2daaf\")\n",
    "                miFrame1.pack(fill=BOTH, expand=1)\n",
    "                miCanvas=Canvas(miFrame1, bg=\"#c2daaf\")\n",
    "                miCanvas.pack(side=LEFT, fill=BOTH, expand=1)\n",
    "                miScrollbar=ttk.Scrollbar(miFrame1, orient=VERTICAL, command=miCanvas.yview)\n",
    "                miScrollbar.pack(side=RIGHT, fill=Y)\n",
    "                miCanvas.configure(yscrollcommand=miScrollbar.set)\n",
    "                miCanvas.bind('<Configure>', lambda e: miCanvas.configure(scrollregion=miCanvas.bbox(\"all\")))\n",
    "                miFrame2=Frame(miCanvas, bg=\"#c2daaf\")\n",
    "                miCanvas.create_window((0,0), window=miFrame2, anchor=\"nw\"),\n",
    "                Elemento1=[]\n",
    "                Elemento2=[]\n",
    "                Elemento3=[]\n",
    "                Elemento4=[]\n",
    "                for x in range(1, valor+1):\n",
    "                        Etiqueta_1=Entry(miFrame2)\n",
    "                        Etiqueta_1.grid(row=x, column=0, padx=10, pady=10)\n",
    "                        Etiqueta_1.insert(INSERT,\"0.00000\")\n",
    "\n",
    "                        Etiqueta_2=Entry(miFrame2)\n",
    "                        Etiqueta_2.grid(row=x,column=1,padx=10,pady=10)\n",
    "                        Etiqueta_2.insert(INSERT,\"0.00000\")\n",
    "\n",
    "                        Etiqueta_3=Entry(miFrame2)\n",
    "                        Etiqueta_3.grid(row=x,column=2,padx=10,pady=10)\n",
    "                        Etiqueta_3.insert(INSERT,\"0.00000\")\n",
    "\n",
    "                        Etiqueta_4=Entry(miFrame2)\n",
    "                        Etiqueta_4.grid(row=x,column=3,padx=10,pady=10)\n",
    "                        Etiqueta_4.insert(INSERT,\"0\")\n",
    "\n",
    "                        Elemento1.append(Etiqueta_1)\n",
    "                        Elemento2.append(Etiqueta_2)\n",
    "                        Elemento3.append(Etiqueta_3)\n",
    "                        Elemento4.append(Etiqueta_4)\n",
    "                def send_data():\n",
    "\n",
    "                    newfile=open(\"archivocoordenadas.txt\",\"w\")\n",
    "                    x=0\n",
    "                    end=valor*3\n",
    "                    for x in range(0,valor):\n",
    "                        d=str(x+1)\n",
    "                        Ent1=Elemento1[x].get()\n",
    "                        Ent2=Elemento2[x].get()\n",
    "                        Ent3=Elemento3[x].get()\n",
    "                        Ent4=Elemento4[x].get()\n",
    "                        a=str(Ent1)\n",
    "                        b=str(Ent2)\n",
    "                        c=str(Ent3)\n",
    "                        e=str(Ent4)\n",
    "                        newfile.write(a+\" \"+b+\" \"+c+\" \"+e+\"\\n\")\n",
    "                    newfile.close()\n",
    "                    newfile2=open(\"archivocoordenadas.txt\",\"r\")\n",
    "                   \n",
    "\n",
    "                btn1=Button(miFrame2, text=\"Enviar\", command=send_data,width=10)\n",
    "                btn1.grid(row=1, column=5, padx=10, pady=10)\n",
    "                   \n",
    "                w_1_2.protocol(\"WM_DELETE_WINDOW\", on_close6)    \n",
    "                \n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                         #BARRAS LATERALES\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"   \n",
    "        matrices_boton=Frame(window_1, width=3, height=78, bg=\"gray\")\n",
    "        matrices_boton.place(x=840, y=67)\n",
    "\n",
    "        matrices_etiquetas=Frame(window_1, width=3, height=225, bg=\"gray\")\n",
    "        matrices_etiquetas.place(x=840, y=191)\n",
    "\n",
    "        formulario_1=Frame(window_1, width=3, height=287, bg=\"gray\")\n",
    "        formulario_1.place(x=30, y=67)\n",
    "\n",
    "        formulario_2=Frame(window_1, width=3, height=80, bg=\"gray\")\n",
    "        formulario_2.place(x=30, y=395)\n",
    "\n",
    "        titular=Label(ventanaEntrada, text=\"Entrada de Datos\", bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 17, \"bold\") )\n",
    "        titular.place(x=455,y=10)\n",
    "\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "                                                         #MENÚ PRINCIPAL\n",
    "        \"-------------------------------------------------------------------------------------------------------------------------\"\n",
    "\n",
    "        #BOTONES AUXILIARES\n",
    "        btnGenSpChee=Button(ventanaEntrada, text=\"Generar Etiqueta de Especies Químicas\", width=30, height=1, command=gen_especies_quimicas)\n",
    "        btnGenSpChee.place(x=850, y=70)\n",
    "\n",
    "        btnGenCoordAtom=Button(ventanaEntrada, text=\"Ingresar Coordenadas Atómicas\", width=30, height=1, command=coordenadas)\n",
    "        btnGenCoordAtom.place(x=850, y=110)\n",
    "\n",
    "        #BOTONES DE FINALIZACIÓN\n",
    "        btnGenFDF=Button(ventanaEntrada, text=\"Generar FDF\", width=17, height=2, bg=\"#bacea6\", command = GENERATE_FDF)\n",
    "        btnGenFDF.place(x=400, y=510)\n",
    "\n",
    "        btnVolver=Button(ventanaEntrada, text=\"Cancelar\", width=17, height=2, bg=\"#bacea6\",command = on_close)\n",
    "        btnVolver.place(x=550, y=510)\n",
    "        \n",
    "        window_1.protocol(\"WM_DELETE_WINDOW\", on_close) \n",
    "    \n",
    "    \n",
    "    #Implementacion del segundo modulo: Conexión a servidor y envio de simulación\n",
    "        \n",
    "    def correr_simulacion():\n",
    "        import tkinter as Tk\n",
    "        btn2.config(state='disabled')\n",
    "        \n",
    "        from tkinter import ttk\n",
    "        import tkinter.messagebox\n",
    "        from tkinter import filedialog #Permite abrir el explorador de archivos\n",
    "        import paramiko\n",
    "        from scp import SCPClient\n",
    "\n",
    "        window_2 = Tk.Toplevel(root)\n",
    "        window_2.title(\"Correr Simulación\")\n",
    "        window_2.config(bg=\"#e9f8dd\")\n",
    "        window_2.wm_iconbitmap('bio.ico')\n",
    "        window_2.iconbitmap('bio.ico')\n",
    "\n",
    "        ancho_ventana = 650\n",
    "        alto_ventana = 370\n",
    "        x_ventana = window_2.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "        y_ventana = window_2.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "        posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "        window_2.geometry(posicion)\n",
    "        window_2.resizable (0,0) \n",
    "        \n",
    "        \n",
    "        def on_close2():  \n",
    "               \n",
    "            window_2.destroy()  \n",
    "            btn2.config(state='normal')  \n",
    "\n",
    "        #Variable para inicializar el cliente\n",
    "        client = paramiko.SSHClient()\n",
    "\n",
    "        #variable global para el nombre del archivo fdf de la simulacion y para guardar directorio\n",
    "        nomfdf = \"\"\n",
    "\n",
    "        tituloVentana=Label(window_2, text=\"Conexión a servidor y simulación\",bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 17, \"bold\"))\n",
    "        tituloVentana.place(x=170, y=30)\n",
    "\n",
    "        numProce=Label(window_2, text=\"Cantidad de Procesadores: \", bg=\"#e9f8dd\")\n",
    "        numProce.place(x=67, y=130)\n",
    "\n",
    "        defCol=Label(window_2, text=\"Cola: \", bg=\"#e9f8dd\")\n",
    "        defCol.place(x=67, y=190)\n",
    "\n",
    "        deftxIP=Label(window_2, text=\"IP\", bg=\"#e9f8dd\")\n",
    "        deftxIP.place(x=267, y=130)\n",
    "\n",
    "        deftxPORT=Label(window_2, text=\"Puerto\", bg=\"#e9f8dd\")\n",
    "        deftxPORT.place(x=267, y=190)\n",
    "\n",
    "        deftxUSER=Label(window_2, text=\"Usuario\", bg=\"#e9f8dd\")\n",
    "        deftxUSER.place(x=457, y=130)\n",
    "\n",
    "        deftxPASS=Label(window_2, text=\"Contraseña\", bg=\"#e9f8dd\")\n",
    "        deftxPASS.place(x=457, y=190)\n",
    "\n",
    "        #ENTRADAS\n",
    "        txBoxArch=Entry(window_2, state=\"disable\")\n",
    "        txBoxArch.place(x=70, y=155)\n",
    "\n",
    "        #entry cola\n",
    "        txBoxCol=Entry(window_2, state=\"disable\")\n",
    "        txBoxCol.place(x=70, y=215)\n",
    "\n",
    "        #entry IP\n",
    "        txBoxIP=Entry(window_2)\n",
    "        txBoxIP.place(x=270, y=155)\n",
    "        txBoxIP.insert(END, '148.204.218.97')\n",
    "\n",
    "        #entry PUERTO\n",
    "        txBoxPORT=Entry(window_2)\n",
    "        txBoxPORT.place(x=270, y=215)\n",
    "        txBoxPORT.insert(END, '22')\n",
    "\n",
    "        #entry USUARIO\n",
    "        txBoxUSER=Entry(window_2)\n",
    "        txBoxUSER.place(x=460, y=155)\n",
    "\n",
    "        #entry PASSWORD\n",
    "        txBoxPASS=Entry(window_2)\n",
    "        txBoxPASS.place(x=460, y=215)\n",
    "        txBoxPASS.config(show=\"*\")\n",
    "\n",
    "        txBoxArch2=Entry(window_2)\n",
    "        txBoxCol2=Entry(window_2)\n",
    "\n",
    "        btnIngArch1=Button(window_2, text=\"Subir archivo\", width=17, height=1, command = advert_doc)\n",
    "        btnIngArch1.place(x=70, y=85)\n",
    "\n",
    "        #Función para establece la conexion con el servidor remoto\n",
    "        def SERVER_CONNECTION():\n",
    "\n",
    "            v_ip = txBoxIP.get()\n",
    "            v_port = txBoxPORT.get()\n",
    "            v_user = txBoxUSER.get()\n",
    "            v_pass = txBoxPASS.get() \n",
    "\n",
    "            client.set_missing_host_key_policy(paramiko.AutoAddPolicy())\n",
    "\n",
    "            try:\n",
    "\n",
    "                client.connect(v_ip,v_port,v_user,v_pass)\n",
    "                channel = client.invoke_shell()\n",
    "                tkinter.messagebox.showinfo( \"Conexión Exitosa\", \"Se ha conectado correctamente al servidor\")\n",
    "\n",
    "                txBoxArch2.place(x=70, y=155)\n",
    "                txBoxArch2.insert(END, '0')\n",
    "\n",
    "                txBoxCol2.place(x=70, y=215)\n",
    "                txBoxCol2.insert(END, '0')\n",
    "\n",
    "                btnIngArch=Button(window_2, text=\"Subir archivo\", width=17, height=1, command = browseFiles)\n",
    "                btnIngArch.place(x=70, y=85)\n",
    "\n",
    "                btnDown.config(state = \"normal\")\n",
    "                btnIniSimul.config(state = \"normal\")\n",
    "                \n",
    "                return True\n",
    "\n",
    "            except paramiko.AuthenticationException:\n",
    "\n",
    "                tkinter.messagebox.showerror(\"Error\",\"Conexión fallida, revisa tus credenciales\")\n",
    "\n",
    "\n",
    "\n",
    "        #Abrir y cargar archivo desde el explorador\n",
    "        def browseFiles():  #Configuración de la dirección de archivo (tipo)\n",
    "                import os\n",
    "                nomArchivo = filedialog.askopenfilename(initialdir = \"/\", \n",
    "                                                  title = \"Selecciona el archivo\", \n",
    "                                                  filetypes = ((\"Archivo FDF\", \n",
    "                                                                \"*.fdf*\"), \n",
    "                                                               (\"all files\", \n",
    "                                                                \"*.*\"))) \n",
    "\n",
    "                mensaje_archivo.configure(text=\"Archivo: \"+nomArchivo, fg=\"#17919c\", bg=\"#e9f8dd\") #Modifica mensaje de archivo cargado\n",
    "\n",
    "                scp=SCPClient(client.get_transport())\n",
    "                scp.put(r\"%s\"%(nomArchivo),\"~\")\n",
    "                nomdic = nomArchivo\n",
    "                nomfdf = os.path.basename(nomArchivo)\n",
    "                temp1 = open('temp1','w')\n",
    "                temp1.write(\"%s\"%nomfdf)\n",
    "                temp1.close\n",
    "\n",
    "                tkinter.messagebox.showinfo( \"Archivo Subido\", \"Script subido satisfactoriamente\")\n",
    "\n",
    "        #Mensaje de archivo cargado\n",
    "        mensaje_archivo=Label(window_2, text=\"Archivo: No Existente\", fg=\"#c51e5a\", bg=\"#e9f8dd\") \n",
    "        mensaje_archivo.place(x=267, y=85)\n",
    "\n",
    "        #Función para mandar a correr la simulacion\n",
    "        def run_others_commands():\n",
    "\n",
    "            try:\n",
    "              \n",
    "                npro = txBoxArch2.get()\n",
    "                ncola = txBoxCol2.get()\n",
    "\n",
    "                inputname=open(\"temp1\",\"r\")\n",
    "                namefdf=inputname.read()\n",
    "\n",
    "                #Comandos a modificar segun la configuracion del servidor con SIESTA\n",
    "                command4 = \"qsub -N ATOMCola -q A%s\"%ncola+\" -S /bin/bash -V -m aesb  -cwd  -pe mpi %s\"%npro+\" ./siesta.sh %s\"%npro+\" %s\"%namefdf+\" ATOMSalida.out\"\n",
    "                command5 = \"source  /share/apps/intel/oneapi/setvars.sh\"\n",
    "                \n",
    "                stdin = client.exec_command(command5)\n",
    "                stdin = client.exec_command(command4)\n",
    "                \n",
    "                tkinter.messagebox.showwarning( \"Simulación Enviada\",\"Se ha enviado la simulación a la cola.\")\n",
    "            except:\n",
    "\n",
    "                tkinter.messagebox.showerror( \"Error\",\"No se ha establecido conexión con el servidor.\")\n",
    "\n",
    "        #Funcion para descargar el archivo generado al terminar la simulacion de SIESTA\n",
    "        def download_archive():\n",
    "            import os\n",
    "                \n",
    "            try:\n",
    "                    scp=SCPClient(client.get_transport())\n",
    "                    scp.get(r\"OUTVARS.yml\")\n",
    "                    scp.get(r\"ATOMSalida.out\")\n",
    "                    file_exists = os.path.exists('OUTVARS.yml')\n",
    "                    \n",
    "                    if file_exists == True:\n",
    "\n",
    "                        toast = ToastNotifier()\n",
    "                        toast.show_toast(\"BioAtom\",\"Se ha descargado el archivo OUTVARS.yml y ATOMSalida.out de la última simulación, consúltalo en la carpeta del programa\", threaded=True,duration=30,icon_path=\"bio.ico\")\n",
    "                        btn2.config(state='normal')\n",
    "                        client.close()\n",
    "                        window_2.destroy()\n",
    "                \n",
    "            except:\n",
    "                    tkinter.messagebox.showerror(\"Error\",\"No se han encontrado los archivos generados\\npor la simulación, inténtelo más tarde.\")\n",
    "\n",
    "    \n",
    "        def close_connection():\n",
    "\n",
    "            client.close()\n",
    "            btn2.config(state='normal')\n",
    "            window_2.destroy()\n",
    "\n",
    "\n",
    "        #Boton Inicio\n",
    "        btnIniSimul=Button(window_2, text=\"Iniciar\", width=15, height=1,bg=\"#bacea6\",command = run_others_commands)\n",
    "        btnIniSimul.place(x=73, y=270)\n",
    "        btnIniSimul.config(state = \"disabled\")\n",
    "\n",
    "        #Boton Conectar\n",
    "        btnCOSV=Button(window_2, text=\"Conectar\", width=15, height=1, command=SERVER_CONNECTION)\n",
    "        btnCOSV[\"activebackground\"]=\"#faf0ff\"\n",
    "        btnCOSV.place(x=437, y=270)\n",
    "\n",
    "        #Boton Cancelar\n",
    "        btnVolver=Button(window_2, text=\"Cancelar\",width=15, height=1, command = close_connection)\n",
    "        btnVolver[\"activebackground\"]=\"#faf0ff\"\n",
    "        btnVolver.place(x=297, y=270)\n",
    "\n",
    "\n",
    "        #Boton Descargar\n",
    "        btnDown=Button(window_2, text=\"Descargar\", width=15, height=1, command=download_archive)\n",
    "        btnDown[\"activebackground\"]=\"#faf0ff\"\n",
    "        btnDown.place(x=75, y=300)\n",
    "        btnDown.config(state = 'disabled')\n",
    "\n",
    "        window_2.protocol(\"WM_DELETE_WINDOW\", on_close2) \n",
    "\n",
    "    #Implementación del tercer modulo, visualización de resultados\n",
    "    def w_resultados():\n",
    "           \n",
    "        import tkinter as Tk\n",
    "        btn5.config(state='disabled')\n",
    "        from tkinter import ttk\n",
    "        import tkinter.messagebox\n",
    "        import os\n",
    "\n",
    "        window_3=Tk.Toplevel(root)\n",
    "        window_3.title(\"Resultados\")\n",
    "        window_3.iconbitmap('bio.ico')\n",
    "\n",
    "        ventana_resultados=Frame(window_3,width=1100, height=600, bg=\"#e9f8dd\")\n",
    "        ventana_resultados.pack()\n",
    "\n",
    "        ancho_ventana = 800\n",
    "        alto_ventana = 300\n",
    "        x_ventana = window_3.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "        y_ventana = window_3.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "        posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "        window_3.geometry(posicion)\n",
    "        window_3.resizable (0,0) \n",
    "        \n",
    "        global valor\n",
    "        global valor1\n",
    "        global valor2\n",
    "        global nomSis\n",
    "        global resultado_2\n",
    "        \n",
    "        def on_close3():  \n",
    "                  \n",
    "                    window_3.destroy()  \n",
    "                    btn5.config(state='normal')\n",
    "                    os.remove(\"temp2\")\n",
    "                    os.remove(\"temp3\")\n",
    "                    os.remove(\"temp4\")\n",
    "                    os.remove(\"temp5\")\n",
    "                    os.remove(\"temp6\")\n",
    "                    os.remove(\"temp7\")\n",
    "\n",
    "\n",
    "        \n",
    "        def load_files():\n",
    "            import os\n",
    "            from tkinter import filedialog\n",
    "            nomArchivo = filedialog.askopenfilenames(initialdir = \"/\", \n",
    "                                                  title = \"Selecciona el archivo .yml y .out\", \n",
    "                                                  filetypes = ((\"all files\",\"*.*\"),(\".yml\", \n",
    "                                                                \"*.yml*\"),(\".out\",\"*.out*\") \n",
    "                                                               ))\n",
    "\n",
    "\n",
    "            lst = list(nomArchivo)\n",
    "            doc_1 = lst[0]\n",
    "            doc_2 = lst[1]\n",
    "            doc_2_o = doc_2\n",
    "            doc_2 = os.path.basename(doc_2)\n",
    "\n",
    "            doc_2_1 = os.path.splitext(doc_2)\n",
    "\n",
    "            if doc_2_1[1] == \".yml\":\n",
    "\n",
    "                d_yml = doc_2_o\n",
    "                d_out = doc_1\n",
    "\n",
    "            else:\n",
    "\n",
    "                d_yml = doc_1\n",
    "                d_out = doc_2_o\n",
    "\n",
    "\n",
    "            titular_2.config(text=\"Archivos cargados, introduce los valores de energía\")\n",
    "            btn6.config(state=\"normal\")\n",
    "\n",
    "            archivo=open(\"%s\"%d_out,\"r\")\n",
    "\n",
    "            for linea in archivo.readlines(): #Comenzamos a leer línea por línea\n",
    "                if 'NumberOfAtoms' in linea:\n",
    "                        linea.lstrip() #Elimina caracteres iniciales\n",
    "                        linea.rstrip() #Elimina caracateres finales\n",
    "                        nueva_linea=linea.split() #Guarda en una nueva lista\n",
    "\n",
    "                        valor=int(nueva_linea[1])\n",
    "\n",
    "            archivo.close\n",
    "\n",
    "            horario=open(\"%s\"%d_out, \"r\") \n",
    "            for linea in horario.readlines(): \n",
    "                if '>> Start of run:' in linea:\n",
    "                    linea.lstrip() \n",
    "                    linea.rstrip()\n",
    "                    hora=linea.split() \n",
    "\n",
    "                    valor1=hora[4]\n",
    "                    valor2=hora[5]\n",
    "                    \n",
    "\n",
    "            horario.close() \n",
    "\n",
    "            nombreSis=open(\"%s\"%d_out, \"r\") \n",
    "            for linea in nombreSis.readlines(): \n",
    "                if 'SystemName' in linea:\n",
    "                    linea.lstrip() \n",
    "                    linea.rstrip() \n",
    "                    nombre=linea.split() \n",
    "\n",
    "                    nomSis=nombre[1]\n",
    "\n",
    "            nombreSis.close() #Cerramos el archivo\n",
    "\n",
    "            archivo=open(\"%s\"%d_yml, \"r\") #Abrimos el archivo\n",
    "\n",
    "            for linea in archivo.readlines(): #Comenzamos a leer línea por línea\n",
    "                if 'Etot:' in linea:\n",
    "                    linea.lstrip() #Elimina caracteres iniciales\n",
    "                    linea.rstrip() #Elimina caracateres finales\n",
    "                    nueva_linea=linea.split() #Guarda en una nueva lista\n",
    "                    e_total=nueva_linea[1] #Recupero valor de Energía Total\n",
    "\n",
    "                    nueva_lista=e_total.split('E') #Sucesión de operaciones para Base10\n",
    "                    valor_1=int(nueva_lista[1])\n",
    "                    resultado_1=pow(10,valor_1)\n",
    "\n",
    "                    valor_2=float(nueva_lista[0])\n",
    "                    resultado_2=resultado_1*valor_2\n",
    "\n",
    "\n",
    "            archivo.close() #Cerramos el archivo\n",
    "\n",
    "\n",
    "            temp2 = open('temp2','w')\n",
    "            temp2.write(\"%s\"%valor)\n",
    "            temp2.close\n",
    "\n",
    "            temp3 = open('temp3','w')\n",
    "            temp3.write(\"%s\"%valor1)\n",
    "            temp3.close\n",
    "\n",
    "            temp4 = open('temp4','w')\n",
    "            temp4.write(\"%s\"%valor2)\n",
    "            temp4.close\n",
    "\n",
    "            temp5 = open('temp5','w')\n",
    "            temp5.write(\"%s\"%nomSis)\n",
    "            temp5.close\n",
    "            \n",
    "            temp6 = open('temp6','w')\n",
    "            temp6.write(\"%s\"%resultado_2)\n",
    "            temp6.close\n",
    "            \n",
    "            \n",
    "        #Descargar resultados finales en un archivo .txt\n",
    "        def down_files_fin():\n",
    "            \n",
    "            nomartosave = txBoxSaveRe.get()\n",
    "            \n",
    "            op3= open('temp5','r')\n",
    "            nomSis = op3.read()\n",
    "            op3.close\n",
    "            \n",
    "            op5= open('temp7','r')\n",
    "            cohEnergy = op5.read()\n",
    "            op5.close\n",
    "            \n",
    "            op6 = open('temp6','r')\n",
    "            resultado_2 = float(op6.read())\n",
    "            op6.close\n",
    "            \n",
    "            op7 = open('temp3','r')\n",
    "            Date_1 = op7.read()\n",
    "            op7.close\n",
    "            \n",
    "            op8 = open('temp4','r')\n",
    "            Date_2 = op8.read()\n",
    "            op8.close\n",
    "            \n",
    "            try:\n",
    "                down_file=open(\"%s.txt\"%nomartosave,\"w\")\n",
    "                down_file.write(\"Resultados Finales de la Simulación\\n\\n\")\n",
    "                down_file.write(\"Nombre de Sistema          %s\\n\"%(nomSis))\n",
    "                down_file.write(\"Energía Total          %s\\n\"%(resultado_2))\n",
    "                down_file.write(\"Energía de Cohesión          %s\\n\\n\"%(cohEnergy))\n",
    "                down_file.write(\"Edición de Resultados          %s\"%(Date_1))\n",
    "                down_file.write(\"   |   %s\\n\"%(Date_2))\n",
    "                down_file.close()\n",
    "                \n",
    "                tkinter.messagebox.showinfo(\"Archivo guardado\", \"Archivo guardado como \"+nomartosave+\".txt\\nen la carpeta del programa\")\n",
    "            except:\n",
    "                tkinter.messagebox.showerror(\"Error\",\"Ha ocurrido algún error al guardar el archivo\")\n",
    "\n",
    "      \n",
    "            \n",
    "        \"\"\"---------------------------------------------------------------------------------------------------------------------\"\"\"\n",
    "                                                          #Tabla de atomos \n",
    "        \"\"\"---------------------------------------------------------------------------------------------------------------------\"\"\"\n",
    "        def generar_energias():\n",
    "            btn3.config(state=\"normal\")\n",
    "            txBoxSaveRe.config(state=\"normal\")\n",
    "            \n",
    "            n_ato = open('temp2','r')\n",
    "            valor = int(n_ato.read())\n",
    "            n_ato.close\n",
    "            \n",
    "            \n",
    "            op1 = open('temp3','r')\n",
    "            valor1 = op1.read()\n",
    "            op1.close\n",
    "            \n",
    "            op2 = open('temp4','r')\n",
    "            valor2 = op2.read()\n",
    "            op2.close\n",
    "            \n",
    "            op3= open('temp5','r')\n",
    "            nomSis = op3.read()\n",
    "            op3.close\n",
    "            \n",
    "            op4 = open('temp6','r')\n",
    "            resultado_2 = float(op4.read())\n",
    "            op4.close\n",
    "            \n",
    "            btn6.config(state=\"disabled\")\n",
    "            win_3_1=Tk.Toplevel(window_3)\n",
    "            win_3_1.title(\"Ingresar Energías\")\n",
    "            win_3_1.iconbitmap('bio.ico')\n",
    "\n",
    "            ancho_ventana = 560\n",
    "            alto_ventana = 200\n",
    "            x_ventana = win_3_1.winfo_screenwidth() // 2 - ancho_ventana // 2\n",
    "            y_ventana = win_3_1.winfo_screenheight() // 2 - alto_ventana // 2\n",
    "            posicion = str(ancho_ventana) + \"x\" + str(alto_ventana) + \"+\" + str(x_ventana) + \"+\" + str(y_ventana)\n",
    "            win_3_1.geometry(posicion)\n",
    "            win_3_1.config(bg=\"#c2daaf\")\n",
    "            win_3_1.resizable (0,0) \n",
    "            \n",
    "            def on_close7():  \n",
    "               \n",
    "                win_3_1.destroy()  \n",
    "                btn6.config(state='normal')\n",
    "\n",
    "            miFrame1=Frame(win_3_1, bg=\"#c2daaf\")\n",
    "            miFrame1.pack(fill=BOTH, expand=1)\n",
    "            miCanvas=Canvas(miFrame1, bg=\"#c2daaf\")\n",
    "            miCanvas.pack(side=LEFT, fill=BOTH, expand=1)\n",
    "            miScrollbar=ttk.Scrollbar(miFrame1, orient=VERTICAL, command=miCanvas.yview)\n",
    "            miScrollbar.pack(side=RIGHT, fill=Y)\n",
    "            miCanvas.configure(yscrollcommand=miScrollbar.set)\n",
    "            miCanvas.bind('<Configure>', lambda e: miCanvas.configure(scrollregion=miCanvas.bbox(\"all\")))\n",
    "            miFrame2=Frame(miCanvas, bg=\"#c2daaf\")\n",
    "            miCanvas.create_window((0,0), window=miFrame2, anchor=\"nw\"),\n",
    "            Elemento1=[]\n",
    "            Elemento2=[]\n",
    "            Elemento3=[]\n",
    "\n",
    "            tagNombre=Label(miFrame2, text=\"Nombre de Átomo\", bg=\"#c2daaf\")\n",
    "            tagNombre.grid(row=0,column=0, padx=10, pady=9)\n",
    "            tagCantidad=Label(miFrame2, text=\"Cantidad de Átomos\", bg=\"#c2daaf\")\n",
    "            tagCantidad.grid(row=0,column=1, padx=10, pady=9)\n",
    "            tagEnergia=Label(miFrame2, text=\"Energía\", bg=\"#c2daaf\")\n",
    "            tagEnergia.grid(row=0, column=2, padx=10, pady=9)\n",
    "\n",
    "\n",
    "            for x in range(1,valor+1):\n",
    "                Etiqueta_1=Entry(miFrame2)\n",
    "                Etiqueta_1.grid(row=x, column=0, padx=10, pady=9)\n",
    "\n",
    "                Etiqueta_2=Entry(miFrame2)\n",
    "                Etiqueta_2.grid(row=x,column=1,padx=10,pady=9)\n",
    "\n",
    "                Etiqueta_3=Entry(miFrame2)\n",
    "                Etiqueta_3.grid(row=x,column=2,padx=10,pady=9)\n",
    "\n",
    "                Elemento1.append(Etiqueta_1)\n",
    "                Elemento2.append(Etiqueta_2)\n",
    "                Elemento3.append(Etiqueta_3)\n",
    "                \n",
    "\n",
    "            def send_data():\n",
    "\n",
    "                newfile=open(\"archivoenergias.txt\",\"w\")\n",
    "                x=0\n",
    "                for x in range(0,valor):\n",
    "                    d=str(x+1)\n",
    "                    Ent1=Elemento1[x].get()\n",
    "                    Ent2=Elemento2[x].get()\n",
    "                    Ent3=Elemento3[x].get()\n",
    "                    a=str(Ent1)\n",
    "                    b=str(Ent2)\n",
    "                    c=str(Ent3)\n",
    "\n",
    "                    newfile.write(a+\" \"+b+\" \"+c+\"\\n\")\n",
    "                newfile.close()\n",
    "\n",
    "                newfile2=open(\"archivoenergias.txt\",\"r\")\n",
    "                newfile2.close()\n",
    "            \n",
    "\n",
    "\n",
    "                \"\"\"-----------------------------------------------------------------------------------------------------------------\"\"\"\n",
    "                                                             #Imprimir Resultados Finales\n",
    "                \"\"\"-----------------------------------------------------------------------------------------------------------------\"\"\"\n",
    "\n",
    "                y=0\n",
    "                ener_final=resultado_2\n",
    "                sum_atom=0\n",
    "                for y in range(0,valor):\n",
    "                    ener_final=ener_final-(float(Elemento2[y].get())*float(Elemento3[y].get()))\n",
    "                    sum_atom=sum_atom+int(Elemento2[y].get())\n",
    "                ener_final=ener_final/sum_atom\n",
    "                \n",
    "                temp7 = open('temp7','w')\n",
    "                temp7.write(\"%s\"%ener_final)\n",
    "                temp7.close\n",
    "\n",
    "\n",
    "                enerTot=Label(ventana_resultados, text=\"Energía total:\", bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 12))\n",
    "                enerTot.place(x=250, y=60)\n",
    "\n",
    "                txBoxEnergíaTot=Entry(ventana_resultados)\n",
    "                txBoxEnergíaTot.place(x=253, y=90)\n",
    "                txBoxEnergíaTot.insert(END, resultado_2)\n",
    "\n",
    "                enerFin=Label(ventana_resultados, text=\"Energía de cohesión por átomo:\", bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 12))\n",
    "                enerFin.place(x=250, y=120)\n",
    "\n",
    "                txBoxEnergíaFin=Entry(ventana_resultados)\n",
    "                txBoxEnergíaFin.place(x=253, y=150)\n",
    "                txBoxEnergíaFin.insert(END, ener_final)\n",
    "        \n",
    "\n",
    "                enerFinUnidad=Label(ventana_resultados, text=\"Ry\", bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 12) )\n",
    "                enerFinUnidad.place(x=380, y=147)\n",
    "\n",
    "                enerDatos=Label(ventana_resultados, text=nomSis+' | '+valor1+' | '+valor2, bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 12) )\n",
    "                enerDatos.place(x=500, y=200)\n",
    "                \n",
    "                txBoxSaveRe.insert(END,nomSis)\n",
    "                \n",
    "                titular_2.config(text=\"\")\n",
    "                \n",
    "                \n",
    "            \n",
    "            btn8=Button(miFrame2, text=\"Completar\", command=send_data,width=10)\n",
    "            btn8.grid(row=0, column=3, padx=10, pady=9)\n",
    "            \n",
    "            win_3_1.protocol(\"WM_DELETE_WINDOW\", on_close7)\n",
    "\n",
    "\n",
    " \n",
    "\n",
    "\n",
    "        \"\"\"-----------------------------------------------------------------------------------------------------------------\"\"\"\n",
    "                                                          #Principal\n",
    "        \"\"\"-----------------------------------------------------------------------------------------------------------------\"\"\"\n",
    "        primario=Frame(window_3, bg=\"#242e0f\", width=205, height=395)\n",
    "        primario.place(x=0,y=0)\n",
    "\n",
    "        btn6=Button(primario, text=\"Ingresar Energías\", command=generar_energias, width=22, height=1, state=\"disabled\")\n",
    "        btn6.place(x=20, y=110)\n",
    "        btn3=Button(primario, text=\"Guardar Resultados\",bg=\"#bacea6\",width=22, height=1, command = down_files_fin, state=\"disabled\") \n",
    "        btn3.place(x=20, y=140)\n",
    "        \n",
    "        btn7=Button(primario, text=\"Cargar archivos\", command = load_files, width=22, height=1)\n",
    "        btn7.place(x=20, y=80)\n",
    "        \n",
    "        titular_guardar = Label(primario, text=\"Nombre del archivo a guardar:\", fg=\"#FFFFFF\", bg=\"#242e0f\")\n",
    "        titular_guardar.place(x=18, y=170)\n",
    "        \n",
    "        txBoxSaveRe = Entry(primario)\n",
    "        txBoxSaveRe.place(x=38, y=195)\n",
    "        txBoxSaveRe.config(state=\"disabled\")\n",
    "        \n",
    "        titular=Label(ventana_resultados, text=\"Resultados\", bg=\"#e9f8dd\",font=(\"Gill Sans MT\", 17, \"bold\") )\n",
    "        titular.place(x=440, y=10)\n",
    "        \n",
    "        titular_2=Label(ventana_resultados, text=\"Carga archivos para visualizar información\",fg=\"#9c9b91\" ,bg=\"#e9f8dd\", font=(\"Gill Sans MT\",17,\"italic\"))\n",
    "        titular_2.place(x=300, y=50)\n",
    "        window_3.protocol(\"WM_DELETE_WINDOW\", on_close3) \n",
    "        \n",
    "            \n",
    "    \n",
    "    #Opciones Principales\n",
    "    btn = Button(root, text=\"Entrada\", fg=\"black\", font=(\"Cambria\", 12), command = data_entrada)\n",
    "    btn[\"height\"]=3\n",
    "    btn[\"width\"]=15\n",
    "    btn[\"activebackground\"]=\"#faf0ff\"\n",
    "    btn[\"fg\"]=\"black\"\n",
    "    btn[\"bg\"]=\"white\"\n",
    "    btn.place(x=75,y=120)\n",
    "\n",
    "    \n",
    "    btn2 = Button(root, text=\"Simular\", fg=\"black\", font=(\"Cambria\", 12), command =correr_simulacion)\n",
    "    btn2[\"fg\"]=\"black\"\n",
    "    btn2[\"bg\"]=\"white\"\n",
    "    btn2[\"height\"]=3\n",
    "    btn2[\"width\"]=15\n",
    "    btn2[\"activebackground\"]=\"#faf0ff\"\n",
    "    btn2.place(x=260,y=120)\n",
    "\n",
    "    btn5 = Button(root, text=\"Resultados\", fg=\"black\", font=(\"Cambria\", 12), command= w_resultados)\n",
    "    btn5[\"fg\"]=\"black\"\n",
    "    btn5[\"bg\"]=\"white\"\n",
    "    btn5[\"height\"]=3\n",
    "    btn5[\"width\"]=15\n",
    "    btn5[\"activebackground\"]=\"#faf0ff\"\n",
    "    btn5.place(x=445,y=120)\n",
    "    \n",
    "\n",
    "    \n",
    "    root.mainloop()\n",
    "    "
   ]
  },
  {
   "cell_type": "code",
   "execution_count": 15,
   "id": "2b3ad652",
   "metadata": {
    "scrolled": true
   },
   "outputs": [],
   "source": [
    "#Permite que la ventana principal pueda navegar entre ventanas\n",
    "from tkinter import *\n",
    "\n",
    "menu_principal()\n"
   ]
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "47d02751",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "9f573b80",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "b9b46e57",
   "metadata": {},
   "outputs": [],
   "source": []
  },
  {
   "cell_type": "code",
   "execution_count": null,
   "id": "5d3f4374",
   "metadata": {},
   "outputs": [],
   "source": []
  }
 ],
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    "name": "ipython",
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