#!/usr/bin/python
"""\
 Toy code for a molecular editor.
 Copyright (c) 2001, Richard P. Muller and William A. Goddard, III
 All Rights Reserved.

 Part of the Python Short Course
"""

from Tkinter import *
import string

class Editor(Frame):
    def __init__(self):
        self.mol = []
        self.mol_name = 'DefaultMolecule'
        self.geo_opt = 0
        self.basis = '6-31G**'
        self.qm_level = 'B3LYP'
        self.qm_charge = 0.0
        self.qm_spin_mult = 1
        Frame.__init__(self)
        self.master.title('MPDB Molecular Editor')
        self.master.iconname("Editor")
        self.makeWidgets()
        return

    def makeWidgets(self):
        frame = Frame(self)
        self.makeMenuBar(frame)
        self.makeLogo(frame)
        self.makeMolEdit(frame)
        self.makeNameEntry(frame)
        self.makeSelectQM(frame)
        #frame.pack()
        self.pack()
        return

    def makeLogo(self,frame):
        f1 = Frame(frame)
        Label(f1,text="Materials Properties Data Base Molecular Editor",
              foreground='blue').pack(side=TOP)
        f1.pack(side=TOP)

    def makeSelectQM(self,frame):
        f = Frame(frame)
        f1 = Frame(f)
        Label(f1,text='Basis').pack(side=LEFT)
        r321 = Radiobutton(f1,text='3-21G',value = '3-21G',
                    variable=self.basis)
        r321.pack(side=LEFT)
        r631 = Radiobutton(f1,text='6-31G**',value = '6-31G**',
                    variable=self.basis)
        r631.pack(side=LEFT)
        rlacvp = Radiobutton(f1,text='LACVP',value = 'LACVP',
                    variable=self.basis)
        rlacvp.pack(side=LEFT)
        r631.select()
        f1.pack(side=TOP,fill=X)

        f2 = Frame(f)
        Label(f2,text='Level').pack(side=LEFT)
        hf = Radiobutton(f2,text='HF',value = 'HF',
                    variable=self.qm_level)
        hf.pack(side=LEFT)
        b3lyp = Radiobutton(f2,text='B3LYP',value = 'B3LYP',
                    variable=self.qm_level)
        b3lyp.pack(side=LEFT)
        bp86 = Radiobutton(f2,text='BP86',value = 'BP86',
                    variable=self.qm_level)
        bp86.pack(side=LEFT)
        pw91 = Radiobutton(f2,text='PW91',value = 'PW91',
                    variable=self.qm_level)
        pw91.pack(side=LEFT)
        b3lyp.select()
        f2.pack(side=TOP,fill=X)

        f3 = Frame(f)
        Checkbutton(f3,text='Optimize Geometry?',state = NORMAL,
                    variable = self.geo_opt).pack(side=LEFT)
        f3.pack(side=TOP,fill=X)

        f4 = Frame(f)
        Label(f4,text='Charge').pack(side=LEFT)
        Entry(f4,width=5,textvariable=self.qm_charge).pack(side=LEFT)
        Label(f4,text='Spin Multiplicity').pack(side=LEFT)
        Entry(f4,width=5,textvariable=self.qm_spin_mult).pack(side=LEFT)
        f4.pack(side=TOP,fill=X)
        f.pack(side=TOP)

    def makeNameEntry(self,frame):
        f1 = Frame(frame)
        Label(f1,text = 'Name').pack(side=LEFT)
        e = Entry(f1,width=40,textvariable = self.mol_name)
        e.pack(side=LEFT)
        e.insert(0,self.mol_name)
        f1.pack(side=TOP,fill=Y)

    def makeMolEdit(self,frame):
        textfr = Frame(frame)
        self.text = Text(textfr,height=10,width=50)
        scroll = Scrollbar(textfr,command = self.text.yview)
        self.text.configure(yscrollcommand=scroll.set)
        self.text.pack(side=LEFT)
        scroll.pack(side=RIGHT,fill=Y)
        textfr.pack(side=TOP)
        return
    
    def makeMenuBar(self,frame):
        menubar = Frame(frame,relief=RAISED,borderwidth=1)
        menubar.pack(side=TOP)
        mb_file = Menubutton(menubar, text='File')
        mb_file.pack(side=LEFT)
        mb_file.menu = Menu(mb_file)
        mb_file.menu.add_command(
            label='New...',
            command = self.new_mol)
        mb_file.menu.add_command(
            label='Open...',
            command = self.open_mol)
        mb_file.menu.add_command(
            label='Save...',
            command = self.save_mol)
        mb_file.menu.add_command(
            label='Quit',
            command = self.quit)
        mb_file['menu'] = mb_file.menu
        mb_edit = Menubutton(menubar, text='Edit')
        mb_edit.pack(side=LEFT)
        mb_help = Menubutton(menubar, text='Help')
        mb_help.pack(side=RIGHT)
        menubar.tk_menuBar(mb_file,mb_edit,mb_help)
        return

    def new_mol(self):
        return

    def open_mol(self):
        return

    def save_mol(self):
        self.mol = []
        text = self.text.get(0.0,END)
        lines = string.split(text,'\n')
        for line in lines:
            words = string.split(line)
            if len(words) < 4: break
            sym = words[0]
            x,y,z = eval(words[1]),eval(words[2]),eval(words[3])
            self.mol.append(sym,x,y,z)
        return

Editor().mainloop()