root / prepareQMX.GUI.py @ 9
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#!/usr/bin/env python
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from Tkinter import * |
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from copy import deepcopy |
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import StringIO |
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#-------------------------------------------------------------------------------
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#--- GENERAL -------------------------------------------------------------------
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#-------------------------------------------------------------------------------
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class Definition(object): |
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def getValue(self, key): |
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if self.keywords.__contains__(key): |
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return self.keywords[key] |
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return '' |
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#-------------------------------------------------------------------------------
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#--- STR DEFINITIONS -----------------------------------------------------------
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#-------------------------------------------------------------------------------
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class VASPStrDefinition(Definition): |
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def __init__(self): |
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self.name='VASP' |
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self.keywords = {}
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self.keywords['import']='ase.io.vasp' |
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self.keywords['class']='read_vasp' |
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self.keywords['class.options']="'POSCAR'" |
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#-------------------------------------------------------------------------------
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class TURBOMOLEStrDefintion(Definition): |
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def __init__(self): |
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self.name='TURBOMOLE' |
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self.keywords = {}
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self.keywords['import']='ase.io.turbomole' |
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self.keywords['class']='read_turbomole' |
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self.keywords['class.options']="'coord'" |
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#-------------------------------------------------------------------------------
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class EmbedStrDefinition(Definition): |
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def __init__(self): |
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self.name='Embed' |
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self.system='Embed' |
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self.keywords = {}
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self.keywords['import']='ase.embed' |
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self.keywords['class']='Embed' |
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self.keywords['class.options']='system, cluster' |
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self.keywords['method']='embed' |
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self.keywords['calculator']='qmx' |
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#-------------------------------------------------------------------------------
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#--- PRG DEFINITIONS -----------------------------------------------------------
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#-------------------------------------------------------------------------------
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class VASPPrgDefinition(Definition): |
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def __init__(self): |
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self.name='VASP' |
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self.keywords = {}
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self.keywords['import']='ase.calculators.vasp' |
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self.keywords['class']='Vasp' |
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self.keywords['class.options']='write_input=False' |
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#-------------------------------------------------------------------------------
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class QmxPrgDefinition(Definition): |
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def __init__(self): |
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self.name='QMX' |
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self.keywords = {}
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self.keywords['import']='ase.calculators.qmx' |
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self.keywords['class']='Qmx' |
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self.keywords['class.options']='high_level, low_level' |
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#-------------------------------------------------------------------------------
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class TURBOMOLEPrgDefinition(Definition): |
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def __init__(self): |
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self.name='TURBOMOLE' |
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self.keywords = {}
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self.keywords['import']='ase.calculators.turbomole' |
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self.keywords['class']='Turbomole' |
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#-------------------------------------------------------------------------------
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#--- JOB DEFINITIONS -----------------------------------------------------------
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#-------------------------------------------------------------------------------
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class QNJobDefintion(Definition): |
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def __init__(self): |
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self.name='QuasiNewton' |
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self.keywords = {}
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self.keywords['import']='ase.optimize' |
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self.keywords['class']= 'QuasiNewton' |
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self.keywords['method']='run' |
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#-------------------------------------------------------------------------------
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#-------------------------------------------------------------------------------
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#-------------------------------------------------------------------------------
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class MyLabelFrame(LabelFrame): |
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def __init__(self, mainWnd, master, title, def_list, extra=[]): |
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LabelFrame.__init__(self, master, text=title)
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self.mainWnd = mainWnd
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self.definitions=[]
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self.title = title
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for definition in def_list: |
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definition_new = deepcopy(definition) |
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definition_new.system = title |
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self.definitions.append(definition_new)
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fields=['import', 'class', 'class.options'] |
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for key in extra: |
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fields.append(key) |
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self.entries=[]
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for key in fields: |
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text=StringVar() |
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text.set('')
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self.entries.append((key, text, Entry(self, textvariable=text, width=15))) |
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def grid(self, **arguments): |
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LabelFrame.grid(self, arguments, sticky=(N+W+E))
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self.listbox.selection_set(first=0) |
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self.select(None) |
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def doLayout(self): |
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irow=0
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for (key, text, textfield) in self.entries: |
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Label(self, text=key, width=15, anchor=W).grid(row=irow) |
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textfield.grid(row=irow, column=1)
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textfield.bind("<KeyRelease>", self.update) |
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irow+=1
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scrollbar=Scrollbar(self, orient=VERTICAL)
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self.listbox=Listbox(self, yscrollcommand=scrollbar.set, height=0, width=15, selectmode=SINGLE) |
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self.listbox.grid(row=0, column=2, rowspan=irow, columnspan=2, sticky=NS) |
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self.listbox.bind('<ButtonRelease-1>', self.select) |
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scrollbar.config(command=self.listbox.yview)
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scrollbar.grid(row=0, column=4, rowspan=irow, sticky=NS) |
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for item in self.definitions: |
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self.listbox.insert(END, item.name)
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def select(self, event): |
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selection=self.listbox.curselection()
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if len(selection) == 1: |
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self.curr_definition=deepcopy(self.definitions[int(selection[0])]) |
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for (key, text, textfield) in self.entries: |
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text.set(self.curr_definition.getValue(key))
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self.mainWnd.preview()
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def getSelection(self): |
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return self.curr_definition |
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def update(self, event): |
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for (key, text, textfield) in self.entries: |
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self.curr_definition.keywords[key]=text.get()
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self.mainWnd.preview()
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class MainWindow(Frame): |
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frames=[] |
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text=None
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def __init__(self, master): |
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Frame.__init__(self, master)
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#--- Structures ---
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bigFrame = LabelFrame(self, text='Structures') |
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irow=0; icol=0 |
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def_list=[EmbedStrDefinition()] |
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extras=['method', 'method.options', 'calculator'] |
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frame=MyLabelFrame(self, bigFrame, 'Embed', def_list, extras) |
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frame.doLayout() |
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frame.grid(row=irow, column=icol) |
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self.frames.append(frame)
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icol+=1;
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def_list=[VASPStrDefinition(), TURBOMOLEStrDefintion()] |
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for label in ['Cluster', 'System']: |
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extras = ['cell']
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frame=MyLabelFrame(self, bigFrame, label, def_list, extras)
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frame.doLayout() |
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frame.grid(row=irow, column=icol) |
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self.frames.append(frame)
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icol+=1
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bigFrame.grid(row=0, columnspan=3) |
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#--- Methods ---
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bigFrame = LabelFrame(self, text='Methods') |
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irow=0; icol=0 |
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def_list=[QmxPrgDefinition()] |
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frame=MyLabelFrame(self, bigFrame, 'Qmx', def_list) |
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frame.doLayout() |
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frame.grid(row=irow, column=icol) |
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self.frames.append(frame)
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icol+=1
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def_list=[VASPPrgDefinition(), TURBOMOLEPrgDefinition()] |
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for label in ['High-Level', 'Low-Level']: |
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def_list=[VASPPrgDefinition(), TURBOMOLEPrgDefinition()] |
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frame=MyLabelFrame(self, bigFrame, label, def_list)
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frame.doLayout() |
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frame.grid(row=irow, column=icol) |
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self.frames.append(frame)
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icol+=1
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bigFrame.grid(row=1, columnspan=3) |
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#--- General ---
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bigFrame = LabelFrame(self, text='General') |
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extras=['method', 'method.options'] |
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frame=MyLabelFrame(self, bigFrame, 'Job', [QNJobDefintion()], extras) |
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frame.doLayout() |
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frame.grid() |
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self.frames.append(frame)
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bigFrame.grid(row=2, sticky=NW)
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frame=LabelFrame(self, text="PREVIEW") |
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scrollbar=Scrollbar(frame, orient=VERTICAL) |
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scrollbar.set(0.0, 1.0) |
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self.text=Text(frame, yscrollcommand=scrollbar.set, width=60, heigh=10, state=DISABLED) |
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self.text.grid(sticky=(N+W+S+E))
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scrollbar.config(command=self.text.yview)
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scrollbar.grid(row=0, column=1, sticky=NS) |
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frame.grid(row=2, column=1) |
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frame = Frame(self)
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buttonSave=Button(frame, text='save settings', state=DISABLED)
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buttonSave.grid(row=1, sticky=(EW))
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buttonPrint=Button(frame, text='Write qmx.py input file', command=self.writeButton) |
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buttonPrint.grid(row=2, sticky=EW)
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frame.grid(row=2, column=2, sticky=SE) |
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#--- MainWindow ---
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self.grid(sticky=(W+N+S+E))
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self.preview()
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def writeButton(self): |
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file = open("data","w") |
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self.writeData(file) |
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file.close()
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def writeData(self, stream): |
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keys=['import']
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definitions=[] |
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for frame in self.frames: |
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definition = frame.getSelection() |
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if definition is not None: |
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definitions.append(definition) |
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arrImports=[] |
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for definition in definitions: |
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strClass=definition.getValue('class')
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strImport=definition.getValue('import')
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if (strClass is not '' and strImport is not ''): |
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s='from '+strImport+' import '+strClass+'\n' |
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if not s in arrImports: |
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stream.write(s) |
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arrImports.append(s) |
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stream.write("\n")
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for name in ['High-Level', 'Low-Level', 'Qmx']: |
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for definition in definitions: |
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if definition.system != name:
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continue
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strSystem=definition.system.lower().replace("-", "_") |
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strClass=definition.getValue('class')
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strOptions=definition.getValue('class.options')
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if (strClass is not ''): |
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stream.write(strSystem+'='+strClass+'('+strOptions+')\n') |
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stream.write("\n")
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for name in ['System', 'Cluster', 'Embed']: |
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for definition in definitions: |
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if definition.system != name:
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continue
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strSystem=definition.system.lower() |
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strClass=definition.getValue('class')
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strOptions=definition.getValue('class.options')
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if (strClass is not ''): |
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stream.write(strSystem+'='+strClass+'('+strOptions+')\n') |
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if name is 'Embed': |
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strMethod=definition.getValue('method')
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strOptions=definition.getValue('method.options')
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stream.write(strSystem+'.'+strMethod+'('+strOptions+')\n') |
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strOptions=definition.getValue('calculator')
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stream.write(strSystem+'.set_calculator('+strOptions+')\n') |
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stream.write("\n")
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for definition in definitions: |
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if (definition.system == 'Job'): |
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strSystem=definition.system.lower() |
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strMethod=definition.getValue('method')
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strOptions=definition.getValue('method.options')
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stream.write(strSystem+'.'+strMethod+'('+strOptions+')\n') |
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def preview(self): |
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stream = StringIO.StringIO() |
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self.writeData(stream)
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s = stream.getvalue() |
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if self.text is not None: |
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pos, end = self.text.yview()
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self.text.config(state=NORMAL)
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self.text.delete(1.0, END) |
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self.text.insert(END, s)
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self.text.config(state=DISABLED)
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self.text.yview(MOVETO, pos)
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print
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mainWnd=MainWindow(Tk()) |
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mainWnd.mainloop() |