Chimie Théorique » QMX

#!/usr/bin/env python

# GRAPHICAL interface for setup of QMX calculations

#

# Torsten Kerber, ENS LYON: 2011, 07, 11

#

# This work is supported by Award No. UK-C0017, made by King Abdullah

# University of Science and Technology (KAUST)

#---------------------------------------------------------------------------------------------------

from Tkinter import *

from copy import deepcopy

import StringIO, os

#---------------------------------------------------------------------------------------------------

from qmxEMBED import embedDefinitions

from qmxJOB import jobDefinitions

from qmxSTR import strDefinitions

from qmxCALC import calcDefinitions, QmxCalcDefinition

from qmxWRITE import writeData

#---------------------------------------------------------------------------------------------------

#---------------------------------------------------------------------------------------------------

#---------------------------------------------------------------------------------------------------

class MyLabelFrame(LabelFrame):

    def __init__(self, mainWnd, master, title, def_list, extras):

        LabelFrame.__init__(self, master, text=title)

        self.mainWnd = mainWnd

        self.definitions=[]

        self.title = title

        for definition in def_list:

            definition_new = deepcopy(definition)

            definition_new.system = title

            self.definitions.append(definition_new)

        fields=['import', 'class', 'class.options']

        if extras is not None:

            for key in extras:

                fields.append(key)

        self.entries=[]

        for key in fields:

            text=StringVar()

            text.set('')

            self.entries.append((key, text, Entry(self, textvariable=text, width=15)))

    def grid(self, **arguments):

        LabelFrame.grid(self, arguments, sticky=(N+W+E))

        self.listbox.selection_set(first=0)

        self.select(None)

    def doLayout(self):

        irow=0

        for (key, text, textfield) in self.entries:

            Label(self, text=key, width=15, anchor=W).grid(row=irow)

            textfield.grid(row=irow, column=1)

            textfield.bind("<KeyRelease>", self.update)

            irow+=1

        scrollbar=Scrollbar(self, orient=VERTICAL)

        self.listbox=Listbox(self, yscrollcommand=scrollbar.set, height=0, width=15, selectmode=SINGLE)

        self.listbox.grid(row=0, column=2, rowspan=irow, columnspan=2, sticky=NS)

        self.listbox.bind('<ButtonRelease-1>', self.select)

        scrollbar.config(command=self.listbox.yview)

        scrollbar.grid(row=0, column=4, rowspan=irow, sticky=NS)

        for item in self.definitions:

            self.listbox.insert(END, item.name)

    def select(self, event):

        selection=self.listbox.curselection()

        if len(selection) == 1:

            self.curr_definition=deepcopy(self.definitions[int(selection[0])])

            for (key, text, textfield) in self.entries:

                text.set(self.curr_definition.getValue(key))

        self.mainWnd.preview()

    def getSelection(self):

        return self.curr_definition

    def update(self, event):

        for (key, text, textfield) in self.entries:

            self.curr_definition.keywords[key]=text.get()

        self.mainWnd.preview()

#---------------------------------------------------------------------------------------------------

class MainWindow(Frame):

    frames=[]

    text=None

    def __init__(self, master):

        Frame.__init__(self, master)

        #--- Structures ---

        bigFrame = LabelFrame(self, text='Structures')

        irow=0; icol=0

        def_list=embedDefinitions

        extras=['method', 'method.options', 'calculator']

        frame=MyLabelFrame(self, bigFrame, 'Embed', def_list, extras)

        frame.doLayout()

        frame.grid(row=irow, column=icol)

        self.frames.append(frame)

        icol+=1;

        for label in ['System', 'Cluster']:

            def_list=strDefinitions

            frame=MyLabelFrame(self, bigFrame, label, def_list, None)

            frame.doLayout()

            frame.grid(row=irow, column=icol)

            self.frames.append(frame)

            icol+=1

        bigFrame.grid(row=0, columnspan=3)

        #--- Methods ---

        bigFrame = LabelFrame(self, text='Methods')

        irow=0; icol=0

        def_list=[QmxCalcDefinition()]

        frame=MyLabelFrame(self, bigFrame, 'Qmx', def_list, None)

        frame.doLayout()

        frame.grid(row=irow, column=icol)

        self.frames.append(frame)

        icol+=1

        for label in ['Low-Level', 'High-Level']:

            def_list=calcDefinitions

            frame=MyLabelFrame(self, bigFrame, label, def_list, None)

            frame.doLayout()

            frame.grid(row=irow, column=icol)

            self.frames.append(frame)

            icol+=1

        bigFrame.grid(row=1, columnspan=3)

        #--- General ---

        bigFrame = LabelFrame(self, text='General')

        extras=['method', 'method.options']

        frame=MyLabelFrame(self, bigFrame, 'Job', jobDefinitions, extras)

        frame.doLayout()

        frame.grid()

        self.frames.append(frame)

        bigFrame.grid(row=2, sticky=NW)

        frame=LabelFrame(self, text="PREVIEW")

        scrollbar=Scrollbar(frame, orient=VERTICAL)

        scrollbar.set(0.0, 1.0)

        self.text=Text(frame, yscrollcommand=scrollbar.set, width=60, heigh=10, state=DISABLED)

        self.text.grid(sticky=(N+W+S+E))

        scrollbar.config(command=self.text.yview)

        scrollbar.grid(row=0, column=1, sticky=NS)        

        frame.grid(row=2, column=1)

        frame = Frame(self)

        #image = PhotoImage(file="exit.gif")

        buttonExit=Button(frame, text="Quit!", command=self.quit)

        #buttonExit.image = image

        buttonExit.grid(row=1, column = 1, rowspan=3, sticky= W+E+N+S)

        buttonSave=Button(frame, text='save settings', state=DISABLED)

        buttonSave.grid(row=1, column = 2, sticky=(EW))

        buttonScript=Button(frame, text='Write qmx.in input file', command=self.writeScript)

        buttonScript.grid(row=2, column = 2, sticky=EW)

        buttonPython=Button(frame, text='Write qmx.py script file', command=self.writePython)

        buttonPython.grid(row=3, column = 2, sticky=EW)

        frame.grid(row=2, column=2, sticky=SE)

        #--- MainWindow ---

        self.grid(sticky=(W+N+S+E))

        self.preview()

    def quit(self):

        quit()

    def writePython(self):

        file = open("qmx.py","w")

        definitions=[]

        for frame in self.frames:

            definition = frame.getSelection()

            if definition is not None:

                definitions.append(definition)

        writeData(file, definitions)

        file.close()

        os.system("chmod u+x qmx.py")

    def writeScript(self):

        file = open("qmx.in","w")

        for frame in self.frames:

            definition = frame.getSelection()

            if definition is None:

                continue

            system = definition.system.lower()

            data = system+".program : "+definition.name.lower()+"\n"

            file.write(data)

            for key in definition.keywords:

                data=system+"."+key+" : "+definition.getValue(key)+"\n"

                file.write(data)

            file.write("\n")

        file.close()

    def preview(self):

        stream = StringIO.StringIO()

        definitions=[]

        for frame in self.frames:

            definition = frame.getSelection()

            if definition is not None:

                definitions.append(definition)

        writeData(stream, definitions)

        s = stream.getvalue()

        if self.text is not None:

            pos, end = self.text.yview()

            self.text.config(state=NORMAL)

            self.text.delete(1.0, END)

            self.text.insert(END, s)

            self.text.config(state=DISABLED)

            self.text.yview(MOVETO, pos)

#---------------------------------------------------------------------------------------------------

mainWnd=MainWindow(Tk())

mainWnd.mainloop()