class MainWindow(Frame): def __init__(self, parent): Frame.__init__(self, parent) self.treeview = None self.createui() self.loadtable() self.grid(sticky=(N, S, W, E)) parent.grid_rowconfigure(0, weight=1) parent.grid_columnconfigure(0, weight=1) def createui(self): image = Image.open('header.png') photo = ImageTk.PhotoImage(image) lbl = Label(self, image=photo) lbl.image = photo lbl.grid(row=0, column=0, columnspan=2, sticky='ns') self.treeview = Treeview(self) self.treeview['columns'] = ['title'] self.treeview.heading("#0", text='Repeticiones', anchor='center') self.treeview.column("#0", anchor="center", width=90) self.treeview.heading('title', text='Titulo', anchor='w') self.treeview.column('title', anchor='w', width=700) self.treeview.grid(sticky=(N, S, W, E)) self.treeview.bind("<Double-1>", self.openlink) ysb = Scrollbar(self, width=18, orient='vertical', command=self.treeview.yview) ysb.grid(row=1, column=1, sticky='ns') self.treeview.configure(yscroll=ysb.set) self.grid_rowconfigure(1, weight=1) self.grid_columnconfigure(0, weight=1) def openlink(self, event): item = self.treeview.identify('item', event.x, event.y) web = self.treeview.item(item, 'values')[1] webbrowser.open_new(web) def loadtable(self): self.treeview.delete(*self.treeview.get_children()) sorted_x = sorted(dic.items(), key=lambda x: x[1][1], reverse=True) for key, value in sorted_x: self.treeview.insert('', 'end', text=str(value[1]), values=[value[0], key])
class App: def __init__(self,master): self.master = master self.master.resizable(0,0) self.master.update_idletasks() self.master.overrideredirect(1) self.master.attributes("-topmost",True) self.master.title("New Graph") self.master.lift() self.menubar = Menu(self.master) self.master.config(menu=self.menubar) self.default_color = self.master.cget("bg") self.active_edit_flag = 0 self.modify_flag = 0 self.graph_types = ['Default','Maelstrom','Rankine Half-Body','Rankine Oval', 'Cylinder','Stagnation & Vortex'] #----------------------------------------------------------------------- self.file_menu = Menu(self.menubar) self.Fig = matplotlib.figure.Figure(figsize=(2.148,1.777),dpi=100,tight_layout=True) self.FigSubPlot = self.Fig.add_subplot(111) frame = Frame(master,bg='#%02x%02x%02x' % (231, 231, 231)) frame.pack(fill=BOTH, expand=1) frame2 = Frame(frame,bg='#%02x%02x%02x' % (221, 221, 221)) frame2.pack(fill=BOTH, expand=1,padx=20,pady=23) self.frame3 = Frame(frame2, bg='#%02x%02x%02x' % (221, 221, 221)) self.frame3.pack(fill=BOTH, padx=17,pady=17,expand=1) self.radio_frame = Frame(self.frame3,bg='#%02x%02x%02x' % (221, 221, 221)) #self.listbox = Listbox(self.frame3) self.radio_var = StringVar() self.radio_var.set('Default') for key in self.graph_types: b = Radiobutton(self.radio_frame,text=key,variable=self.radio_var,value = key,bg='#%02x%02x%02x' % (221, 221, 221),indicatoron=1) b.pack(anchor=W) # for key_num in range(0,len(self.graph_types)): # self.listbox.insert(END,self.graph_types[key_num]) # self.listbox.select_set(0) # self.listbox.bind('<<ListboxSelect>>',self.changegraph) self.radio_var.trace('w',self.changegraph) # self.old = self.listbox.get(self.listbox.curselection()) self.blankc = Canvas(self.frame3,width=225,height=188) self.canvas = FigureCanvasTkAgg(self.Fig, master=self.frame3) self.canvas.show() self.canvas.get_tk_widget().pack(side=RIGHT,padx=0,pady=5) self.radio_frame.pack(side=LEFT,anchor=W,padx=8,pady=5,fill=BOTH,expand=1) #self.listbox.pack(side=LEFT,anchor=W,padx=8,pady=5,fill=BOTH,expand=1) self.button_frame = Frame(frame,bg='#%02x%02x%02x' % (231, 231, 231)) self.button_frame.pack(side=RIGHT) self.buffer_frame = Frame(self.button_frame,bg='#%02x%02x%02x' % (231, 231, 231)) self.buffer_frame.pack(side=BOTTOM,pady=8) self.buffer_frame2 = Frame(self.button_frame,bg='#%02x%02x%02x' % (231, 231, 231)) self.buffer_frame2.pack(side=RIGHT,padx=11) self.button_c = Button(self.button_frame,width=9, text='Choose',bg='#%02x%02x%02x' % (231, 231, 231),command=self.Continue) self.button_x = Button(self.button_frame,text='Cancel',bg='#%02x%02x%02x' % (231, 231, 231),width=9,command=self.quit) self.button_c.focus() self.button_c.pack(side=RIGHT) self.button_x.pack(side=RIGHT,padx=14) self.line_color = StringVar() self.line_color.set('#000000') self.wt_var = StringVar() self.wt_var.set('- WT:') self.wt_var.trace('w',self.wt_update) self.linet_var = StringVar() self.linet_var.set('-') self.linet_var.trace('w',self.line_style_update) self.line_var = IntVar() self.line_var.set(25) self.line_val = 25 self.div_check_var = IntVar() self.div_check_var.set(50) self.div_val = 50 self.density_var = IntVar() self.density_var.set(35) self.density_val = 35 self.arrow_var = IntVar() self.arrow_var.set(25) self.arrow_val = 25 self.div_var = IntVar() self.div_var.set(0) self.mark_var = IntVar() self.mark_var.set(0) self.lock_var = IntVar() self.lock_var.set(1) self.active_numbers = {'s':0,'v':0,'u':0,'d':0,'n':0} self.sel_point = None self.selected = None def changegraph(self,*args): self.xlim = [-5.0,5.0] self.ylim = [-5.0,5.0] Y, X = mgrid[-5:5:100j, -5:5:100j] self.X,self.Y = X,Y self.FigSubPlot.clear() #if self.listbox.get(self.listbox.curselection()) == 'Default': if self.radio_var.get() == 'Default': self.U = 0*X self.V = 0*X self.FigSubPlot.streamplot(X,Y,self.U,self.V) #elif self.listbox.get(self.listbox.curselection()) == 'Maelstrom': elif self.radio_var.get() == 'Maelstrom': self.U = self.source(X,Y,1)[0]+self.vortex(X,Y,1)[0] self.V = self.source(X,Y,1)[1]+self.vortex(X,Y,1)[1] self.FigSubPlot.streamplot(X,Y,self.U,self.V, color='k', linewidth=(2.0/71.0)*self.line_var.get()+(13.0/71.0),density=(2.0/71.0)*self.density_var.get()+(13.0/71.0),arrowstyle='-') #elif self.listbox.get(self.listbox.curselection()) == 'Rankine Half-Body': elif self.radio_var.get() == 'Rankine Half-Body': self.U = self.source(X,Y,10)[0]+self.uniform(X,Y,1,1,0)[0] self.V = self.source(X,Y,10)[1]+self.uniform(X,Y,1,1,0)[1] self.FigSubPlot.streamplot(X, Y,self.U,self.V, color='k', linewidth=(2.0/71.0)*self.line_var.get()+(13.0/71.0),density=(2.0/71.0)*self.density_var.get()+(13.0/71.0),arrowstyle='-') #elif self.listbox.get(self.listbox.curselection()) == 'Rankine Oval': elif self.radio_var.get() == 'Rankine Oval': self.U = self.source(X+2,Y,10)[0]+self.source(X-2,Y,-10)[0]+self.uniform(X,Y,1,1,0)[0] self.V = self.source(X+2,Y,10)[1]+self.source(X-2,Y,-10)[1]+self.uniform(X,Y,1,1,0)[1] self.FigSubPlot.streamplot(X, Y,self.U,self.V, color='k', linewidth=(2.0/71.0)*self.line_var.get()+(13.0/71.0),density=(2.0/71.0)*self.density_var.get()+(13.0/71.0),arrowstyle='-') #elif self.listbox.get(self.listbox.curselection()) == 'Cylinder': elif self.radio_var.get() == 'Cylinder': self.U = self.doublet(X,Y,25)[0]+self.uniform(X,Y,1,1,0)[0] self.V = self.doublet(X,Y,25)[1]+self.uniform(X,Y,1,1,0)[1] self.FigSubPlot.streamplot(X, Y,self.U,self.V, color='k', linewidth=(2.0/71.0)*self.line_var.get()+(13.0/71.0),density=(2.0/71.0)*self.density_var.get()+(13.0/71.0),arrowstyle='-') #elif self.listbox.get(self.listbox.curselection()) == 'Stagnation & Vortex': elif self.radio_var.get() == 'Stagnation & Vortex': self.U = self.vortex(X,Y,25)[0]+self.corner(X,Y,'2,1')[0] self.V = self.vortex(X,Y,25)[1]+self.corner(X,Y,'2,1')[1] self.FigSubPlot.streamplot(X, Y,self.U,self.V, color='k', linewidth=(2.0/71.0)*self.line_var.get()+(13.0/71.0),density=(2.0/71.0)*self.density_var.get()+(13.0/71.0),arrowstyle='-') self.FigSubPlot.set_xlim(self.xlim) self.FigSubPlot.set_ylim(self.ylim) self.canvas.draw() # self.old = self.listbox.get(self.listbox.curselection()) def source(self,X,Y,l): l = float(l) U = (l/(2*pi))*X/(X*X + Y*Y) V = (l/(2*pi))*Y/(X*X + Y*Y) return (U,V) def vortex(self,X,Y,g): g = float(g) U = (g/(2*pi))*Y/(X*X + Y*Y) V = (g/(2*pi))*-X/(X*X + Y*Y) return (U,V) def uniform(self,X,Y,v_0,x_0,y_0): v_0 = float(v_0) x_0 = float(x_0) y_0 = float(y_0) U = v_0*x_0/(x_0*x_0+y_0*y_0)**0.5 V = v_0*y_0/(x_0*x_0+y_0*y_0)**0.5 return (U,V) def doublet(self,X,Y,k): k = float(k) U = (k/(2*pi))*((2*Y*Y/((X*X+Y*Y)*(X*X+Y*Y)))-(1/(X*X+Y*Y))) V = -(k/(2*pi))*(2*X*Y/((X*X+Y*Y)*(X*X+Y*Y))) return (U,V) def corner(self,X,Y,tup): comma_flag = 0 A = '' n = '' for char in tup: if char == ',': comma_flag = 1 elif comma_flag == 0: n += char elif comma_flag == 1: A += char A = float(A) n = float(n) R = (X*X+Y*Y)**0.5 t = arctan2(-Y,-X) U = -A*n*R**(n-1)*(cos(n*t)*cos(t)+sin(n*t)*sin(t)) V = -A*n*R**(n-1)*(cos(n*t)*sin(t)-sin(n*t)*cos(t)) return (U,V) def stream_source(self,X,Y,l): l = float(l) stream = (l/(2*pi))*arctan2(-Y,-X) return stream def stream_vortex(self,X,Y,g): g = float(g) stream = (g/(2*pi))*log((X*X + Y*Y)**0.5) return stream def stream_uniform(self,X,Y,v_0,x_0,y_0): v_0 = float(v_0) x_0 = float(x_0) y_0 = float(y_0) stream = (v_0*Y*x_0/(x_0*x_0+y_0*y_0)**0.5)-(v_0*X*y_0/(x_0*x_0+y_0*y_0)**0.5) return stream def stream_doublet(self,X,Y,k): k = float(k) stream = -(k/(2*pi))*Y/(X*X+Y*Y) return stream def stream_corner(self,X,Y,tup): comma_flag = 0 A = '' n = '' for char in tup: if char == ',': comma_flag = 1 elif comma_flag == 0: n += char elif comma_flag == 1: A += char A = float(A) n = float(n) stream = A*(X*X+Y*Y)**(n*0.5)*sin(n*arctan2(-Y,-X)) return stream def quit(self): self.master.destroy() def Continue(self): self.master.withdraw() self.main = Toplevel(self.master) self.main.geometry("%dx%d+%d+%d" % (1038-206, 694, int((500.0/2560.0)*screen_resolution[0]), int((60.0/1440.0)*screen_resolution[1]))) self.main.minsize(376,227) self.interior = PanedWindow(self.main,sashwidth=5) self.interior.pack(fill=BOTH, expand=1) self.elements_frame = Frame(self.interior, height=1038, width=212,relief=RIDGE,borderwidth=0) self.interior.add(self.elements_frame) self.interior.paneconfig(self.elements_frame,minsize=130) self.graph_frame = Frame(self.interior) self.interior.add(self.graph_frame) self.interior.paneconfig(self.graph_frame,minsize=130) self.main.bind("<ButtonRelease-1>",self.pan_update) self.main.bind("<ButtonRelease-3>",self.pan_update) self.main.bind("<Button-3>",self.right_menu) self.edit_frame = Frame(self.graph_frame) self.edit_frame.pack(side=TOP,fill=X,padx=10) self.canvas = FigureCanvasTkAgg(self.Fig, master=self.graph_frame) self.canvas.show() self.canvas.get_tk_widget().pack(fill=BOTH,expand=1) self.nav_frame = Frame(self.edit_frame) self.nav_frame.pack(side=LEFT,anchor=W) self.toolbar = NavigationToolbar(self.canvas, self.nav_frame) self.main.protocol('WM_DELETE_WINDOW',self.master.destroy) self.elements = Treeview(self.elements_frame,columns=("values","xlocations","ylocations"),selectmode=BROWSE) self.elements.heading("#0",text="Components") self.elements.heading("values",text="Str") self.elements.heading("xlocations",text="X") self.elements.heading("ylocations",text="Y") self.elements.column("#0",width=90,anchor=CENTER) self.elements.column("values",width=45,anchor=CENTER) self.elements.column("xlocations",width=26,anchor=CENTER) self.elements.column("ylocations",width=26,anchor=CENTER) self.elements.pack(fill=BOTH,expand=1) self.as_button_frame = Frame(self.elements_frame) self.add_button = Button(self.as_button_frame,text = '+',width=2,command=self.add) self.sub_button = Button(self.as_button_frame,text = '-',width=2,command=self.subtract) self.options_button = Button(self.as_button_frame,text='Options',command=self.options) self.as_button_frame.pack(side=BOTTOM,anchor=W) self.options_button.pack(side=RIGHT) self.sub_button.pack(side=RIGHT,anchor=W) self.add_button.pack(side=LEFT,anchor=W) self.addsub_menu = Menu(self.as_button_frame,tearoff=0) self.addsub_menu.add_command(command=self.add_source,label='Source') self.addsub_menu.add_command(command=self.add_vortex,label='Vortex') self.addsub_menu.add_command(command=self.add_uniform,label='Uniform') self.addsub_menu.add_command(command=self.add_doublet,label='Doublet') self.addsub_menu.add_command(command=self.add_corner,label='Corner') #if self.listbox.get(self.listbox.curselection()) == 'Default': if self.radio_var.get() == 'Default': self.active_components = [] self.active_calls = {} pass #elif self.listbox.get(self.listbox.curselection()) == 'Maelstrom': elif self.radio_var.get() == 'Maelstrom': self.elements.insert("",0,"M",text="Maelstrom",open=TRUE) self.active_components = ['M'] self.elements.insert("M",0,iid='s%s'%self.active_numbers['s'],text="Source",values=("%s"%1,0,0)) self.elements.insert("M",0,iid='v%s'%self.active_numbers['v'],text="Vortex",values=("%s"%1,0,0)) self.active_calls = {'s%s'%self.active_numbers['s']:("s",self.elements.item('s%s'%self.active_numbers['s'],"values")), 'v%s'%self.active_numbers['v']:("v",self.elements.item('v%s'%self.active_numbers['v'],"values"))} self.active_numbers['s'] += 1 self.active_numbers['v'] += 1 elif self.radio_var.get() == 'Rankine Half-Body': self.elements.insert("",0,"RHF",text="Rankine Half-Body",open=TRUE) self.active_components = ['RHF'] self.elements.insert("RHF",0,iid='s%s'%self.active_numbers['s'],text="Source",values=("%s"%10,0,0)) self.elements.insert("RHF",0,iid='u%s'%self.active_numbers['u'],text="Uniform",values=("%s"%1,1,0)) self.active_calls = {'s%s'%self.active_numbers['s']:("s",self.elements.item('s%s'%self.active_numbers['s'],"values")), 'u%s'%self.active_numbers['u']:("u",self.elements.item('u%s'%self.active_numbers['u'],"values"))} self.active_numbers['s'] += 1 self.active_numbers['u'] += 1 elif self.radio_var.get() == 'Rankine Oval': self.elements.insert("",0,"RO",text="Rankine Oval",open=TRUE) self.active_components = ['RO'] self.elements.insert("RO",0,iid='s%s'%self.active_numbers['s'],text="Source",values=("%s"%10,-2,0)) self.elements.insert("RO",0,iid='s%s'%(self.active_numbers['s']+1),text="Source",values=("%s"%-10,2,0)) self.elements.insert("RO",0,iid='u%s'%self.active_numbers['u'],text="Uniform",values=("%s"%1,1,0)) self.active_calls = {'s%s'%self.active_numbers['s']:("s",self.elements.item('s%s'%self.active_numbers['s'],"values")), 's%s'%(self.active_numbers['s']+1):("s",self.elements.item('s%s'%(self.active_numbers['s']+1),"values")), 'u%s'%self.active_numbers['u']:("u",self.elements.item('u%s'%self.active_numbers['u'],"values"))} self.active_numbers['s'] += 2 self.active_numbers['u'] += 1 elif self.radio_var.get() == 'Cylinder': self.elements.insert("",0,'D+U',text="Cylinder",open=TRUE) self.active_components = ['D+U'] self.elements.insert('D+U',0,iid='d%s'%self.active_numbers['d'],text="Doublet",values=("%s"%25,0,0)) self.elements.insert('D+U',0,iid='u%s'%self.active_numbers['u'],text="Uniform",values=("%s"%1,1,0)) self.active_calls = {'d%s'%self.active_numbers['d']:("d",self.elements.item('d%s'%self.active_numbers['d'],"values")), 'u%s'%self.active_numbers['u']:("u",self.elements.item('u%s'%self.active_numbers['u'],"values"))} self.active_numbers['d'] += 1 self.active_numbers['u'] += 1 elif self.radio_var.get() == 'Stagnation & Vortex': self.elements.insert("",0,'S+V',text="Stag+Vort",open=TRUE) self.active_components = ['S+V'] self.elements.insert('S+V',0,iid='n%s'%self.active_numbers['n'],text="C (n,A)",values=("%s,%s"%(2,1),0,0)) self.elements.insert('S+V',0,iid='v%s'%self.active_numbers['v'],text="Vortex",values=("%s"%25,0,0)) self.active_calls = {'n%s'%self.active_numbers['n']:("n",self.elements.item('n%s'%self.active_numbers['n'],"values")), 'v%s'%self.active_numbers['v']:("v",self.elements.item('v%s'%self.active_numbers['v'],"values"))} self.active_numbers['n'] += 1 self.active_numbers['v'] += 1 self.elements.bind("<Double-Button-1>",self.edit) self.elements.bind('<<TreeviewSelect>>',self.treeview_select) self.main.bind("<Return>",self.edit_return) self.main.bind("<Escape>",self.edit_return) self.rightc_menu = Menu(self.graph_frame,tearoff=0) self.add_menu = Menu(self.rightc_menu,tearoff=0) self.rightc_menu.add_cascade(label="Add",menu=self.add_menu) self.add_menu.add_command(command=self.addm_source,label='Source') self.add_menu.add_command(command=self.addm_vortex,label='Vortex') self.add_menu.add_command(command=self.addm_uniform,label='Uniform') self.add_menu.add_command(command=self.addm_doublet,label='Doublet') self.add_menu.add_command(command=self.addm_corner,label='Corner') def right_menu(self,event): print "event", event.x,event.y #print "graph", self.main.winfo_x()+self.interior.winfo_x()+self.graph_frame.winfo_x(), self.main.winfo_y()+self.interior.winfo_y()+self.graph_frame.winfo_y() self.plot_x,self.plot_y = self.FigSubPlot.transData.inverted().transform((event.x,event.y+20)) self.plot_y = -self.plot_y self.rightc_menu.post(self.main.winfo_x()+self.interior.winfo_x()+self.graph_frame.winfo_x()+event.x+9,self.main.winfo_y()+self.graph_frame.winfo_y()+event.y+66) def treeview_select(self,event): if self.elements.get_children(self.elements.selection()[0]) == (): if self.mark_var.get() == 0 or self.selected == self.elements.selection(): pass elif self.mark_var.get() == 1: #add red markers here if self.elements.selection() != '': child = self.elements.selection()[0] if child != '': self.sel_point = (self.elements.item(child,"values")[1],self.elements.item(child,"values")[2]) self.graph_update() self.selected = self.elements.selection() else: pass else: if self.mark_var.get() == 0 or self.selected == self.elements.selection(): pass elif self.mark_var.get() == 1: if self.elements.selection() != '': child = self.elements.selection()[0] if child != '': self.sel_point = None self.graph_update() self.selected = self.elements.selection() def mark_check_fun(self): if self.mark_var.get() == 0: self.sel_point = None self.graph_update() elif self.elements.selection() != '': child = self.elements.selection()[0] self.sel_point = [self.elements.item(child,"values")[1],self.elements.item(child,"values")[2]] self.graph_update() def add(self): self.addsub_menu.post(self.main.winfo_x()+self.as_button_frame.winfo_x()+self.add_button.winfo_x(),self.main.winfo_y()+self.as_button_frame.winfo_y()+self.add_button.winfo_y()-len(self.active_numbers.keys())*14) def subtract(self): if self.active_edit_flag == 1: self.del_edit(self) child = self.elements.selection()[0] if child == '': return if self.elements.parent(child) == '': ID = child self.active_components.remove(child) self.elements.delete(child) else: ID = self.elements.parent(child) self.active_components.remove(ID) for comp in self.elements.get_children(ID): if comp != child: self.active_components.append(comp) self.elements.move(comp,"",0) self.elements.delete(ID) self.sel_point = None self.graph_update() def options(self): self.options_window = Toplevel(self.main) self.options_window.geometry("%dx%d+%d+%d" % (280, 200+20, self.main.winfo_x()+self.as_button_frame.winfo_x()+self.options_button.winfo_x()-272+26+72+86, self.main.winfo_y()+self.as_button_frame.winfo_y()+self.options_button.winfo_y()-196-20)) self.main.bind('<FocusIn>',self.close_options) self.options_window.title("Options") self.options_window.update_idletasks() self.options_window.bind("<ButtonRelease-1>",self.pan_update) self.options_frame = Frame(self.options_window) self.options_frame.pack(fill=BOTH,expand=1) self.options_window.attributes("-topmost",True) self.line_frame = Frame(self.options_frame,bd=2,relief=RIDGE) self.line_frame.grid(row=0,column=1,sticky=N+S+E+W,ipady=7) self.color_frame = Frame(self.options_frame,bd=2,relief=RIDGE,padx=2) self.color_frame.grid(row=0,column=0,sticky=N+S+E+W) self.color_button = Label(self.color_frame,bg=self.line_color.get(),text = ' ') self.color_button.pack(side=RIGHT) Label(self.color_frame,text='C:').pack(side=RIGHT) self.color_button.bind('<Button-1>',self.getColor) self.wt_slider = Scale(self.line_frame,from_=1,to=100,orient=HORIZONTAL,variable=self.line_var) if self.wt_var.get() == '-> WT:': self.wt_slider.config(variable=self.arrow_var) elif self.wt_var.get() == '- WT:': self.wt_slider.config(variable=self.line_var) elif self.wt_var.get() == 'div WT:': self.wt_slider.config(variable=self.div_check_var) self.wt_slider.pack(side=RIGHT) self.wt_menu = OptionMenu(self.line_frame,self.wt_var,'- WT:','-> WT:','div WT:') self.wt_menu.pack(side=RIGHT,anchor='center',fill=X,expand=1) self.wt_menu.config(width=8) self.density_frame = Frame(self.options_frame,bd=2,relief=RIDGE) self.density_frame.grid(row=1,column=1,sticky=N+S+E+W) self.density_slider = Scale(self.density_frame,from_=1,to=100,orient=HORIZONTAL,variable=self.density_var) self.density_slider.pack(side=RIGHT) Label(self.density_frame,text='Density').pack(side=LEFT,anchor=CENTER,fill=X,expand=1) self.linet_frame = Frame(self.options_frame,bd=2,relief=RIDGE) self.linet_frame.grid(row=1,column=0,sticky=N+S+E+W) Label(self.linet_frame,text='Style').pack(anchor='n') self.linet_menu = OptionMenu(self.linet_frame,self.linet_var,'-','->','-|>') self.linet_menu.pack(anchor='s',side=BOTTOM) self.linet_menu.config(width=5) self.div_check = Checkbutton(self.options_frame,text = 'Dividing Streamline',variable=self.div_var,onvalue=1,offvalue=0,command = self.graph_update) self.div_check.grid(row=2,column=1,sticky=W) self.mark_check = Checkbutton(self.options_frame,text = 'Selection Marker',variable=self.mark_var,onvalue=1,offvalue=0,command = self.mark_check_fun) self.mark_check.grid(row=3,column=1,sticky=W) self.limit_frame = Frame(self.options_frame) self.limit_frame.grid(row=4,column=1,sticky=W) #self.aspect_lock = Checkbutton(self.limit_frame,text='LK',variable = self.lock_var) #self.aspect_lock.grid(row=0,column=4,rowspan=2,sticky=E) Label(self.limit_frame,text='x').grid(row=0,column=0) self.xlimlow_var = DoubleVar() self.xlimlow_var.set(self.FigSubPlot.get_xlim()[0]) self.xlimlow_entry = Entry(self.limit_frame,textvariable=self.xlimlow_var,width=5) self.xlimlow_entry.grid(row=0,column=1) Label(self.limit_frame,text='...').grid(row=0,column=2) self.xlimhigh_var = DoubleVar() self.xlimhigh_var.set(self.FigSubPlot.get_xlim()[1]) self.xlimhigh_entry = Entry(self.limit_frame,textvariable=self.xlimhigh_var,width=5) self.xlimhigh_entry.grid(row=0,column=3) Label(self.limit_frame,text='y').grid(row=1,column=0) self.ylimlow_var = DoubleVar() self.ylimlow_var.set(self.FigSubPlot.get_ylim()[0]) self.ylimlow_entry = Entry(self.limit_frame,textvariable=self.ylimlow_var,width=5) self.ylimlow_entry.grid(row=1,column=1) Label(self.limit_frame,text='...').grid(row=1,column=2) self.ylimhigh_var = DoubleVar() self.ylimhigh_var.set(self.FigSubPlot.get_ylim()[1]) self.ylimhigh_entry = Entry(self.limit_frame,textvariable=self.ylimhigh_var,width=5) self.ylimhigh_entry.grid(row=1,column=3) #self.limit_frame.bind('<FocusOut>',self.limits_update) self.xlimhigh_var.trace('w',self.limits_update) self.ylimhigh_var.trace('w',self.limits_update) self.xlimlow_var.trace('w',self.limits_update) self.ylimlow_var.trace('w',self.limits_update) def limits_update(self,*args): if self.xlimlow_entry.get() == '' or self.ylimlow_entry.get() == '' or self.xlimhigh_entry.get() == '' or self.ylimhigh_entry.get() == '': pass elif self.xlimlow_entry.get() == '-' or self.ylimlow_entry.get() == '-' or self.xlimhigh_entry.get() == '-' or self.ylimhigh_entry.get() == '-': pass elif self.xlimlow_entry.get() == '.' or self.ylimlow_entry.get() == '.' or self.xlimhigh_entry.get() == '.' or self.ylimhigh_entry.get() == '.': pass else: self.xlim = [float(self.xlimlow_var.get()),float(self.xlimhigh_var.get())] self.ylim = [float(self.ylimlow_var.get()),float(self.ylimhigh_var.get())] self.FigSubPlot.set_xlim(self.xlim) self.FigSubPlot.set_ylim(self.ylim) self.graph_update() def getColor(self,event): color=askcolor(self.line_color.get()) if color != "None": self.line_color.set(color[1]) self.graph_update() def wt_update(self,*args): if self.wt_var.get() == '-> WT:': self.wt_slider.config(variable=self.arrow_var) elif self.wt_var.get() == '- WT:': self.wt_slider.config(variable=self.line_var) elif self.wt_var.get() == 'div WT:': self.wt_slider.config(variable=self.div_check_var) def line_style_update(self,*args): self.graph_update() def close_options(self,event): self.options_window.destroy() def add_source(self): if self.modify_flag == 0: self.plot_x,self.plot_y = 0,0 self.elements.insert("",0,iid='s%s'%self.active_numbers['s'],text="Source",values=("%s"%1,self.plot_x,self.plot_y)) self.active_calls['s%s'%self.active_numbers['s']] = ("s",self.elements.item('s%s'%self.active_numbers['s'],"values")) self.active_components.append('s%s'%self.active_numbers['s']) if self.modify_flag == 1: self.elements.selection_set('s%s'%self.active_numbers['s']) self.modify_flag = 0 self.graph_update() self.active_numbers['s'] += 1 def add_vortex(self): if self.modify_flag == 0: self.plot_x,self.plot_y = 0,0 self.elements.insert("",0,iid='v%s'%self.active_numbers['v'],text="Vortex",values=("%s"%1,self.plot_x,self.plot_y)) self.active_calls['v%s'%self.active_numbers['v']] = ("v",self.elements.item('v%s'%self.active_numbers['v'],"values")) self.active_components.append('v%s'%self.active_numbers['v']) if self.modify_flag == 1: self.elements.selection_set('v%s'%self.active_numbers['v']) self.modify_flag = 0 self.graph_update() self.active_numbers['v'] += 1 def add_uniform(self): if self.modify_flag == 0: self.plot_x,self.plot_y = 1,0 self.elements.insert("",0,iid='u%s'%self.active_numbers['u'],text="Uniform",values=("%s"%1,self.plot_x,self.plot_y)) self.active_calls['u%s'%self.active_numbers['u']] = ("u",self.elements.item('u%s'%self.active_numbers['u'],"values")) self.active_components.append('u%s'%self.active_numbers['u']) if self.modify_flag == 1: self.elements.selection_set('u%s'%self.active_numbers['u']) self.modify_flag = 0 self.graph_update() self.active_numbers['u'] += 1 def add_doublet(self): if self.modify_flag == 0: self.plot_x,self.plot_y = 0,0 self.elements.insert("",0,iid='d%s'%self.active_numbers['d'],text="Doublet",values=("%s"%1,self.plot_x,self.plot_y)) self.active_calls['d%s'%self.active_numbers['d']] = ("d",self.elements.item('d%s'%self.active_numbers['d'],"values")) self.active_components.append('d%s'%self.active_numbers['d']) if self.modify_flag == 1: self.elements.selection_set('d%s'%self.active_numbers['d']) self.modify_flag = 0 self.graph_update() self.active_numbers['d'] += 1 def add_corner(self): if self.modify_flag == 0: self.plot_x,self.plot_y = 0,0 self.elements.insert("",0,iid='n%s'%self.active_numbers['n'],text="Corner (n,A)",values=("%s,%s"%(2,1),self.plot_x,self.plot_y)) self.active_calls['n%s'%self.active_numbers['n']] = ("n",self.elements.item('n%s'%self.active_numbers['n'],"values")) self.active_components.append('n%s'%self.active_numbers['n']) if self.modify_flag == 1: self.elements.selection_set('n%s'%self.active_numbers['n']) self.modify_flag = 0 self.graph_update() self.active_numbers['n'] += 1 def addm_source(self): self.modify_flag = 1 self.add_source() def addm_vortex(self): self.modify_flag = 1 self.add_vortex() def addm_uniform(self): self.modify_flag = 1 self.add_uniform() def addm_doublet(self): self.modify_flag = 1 self.add_doublet() def addm_corner(self): self.modify_flag = 1 self.add_corner() def pan_update(self,event): if [self.FigSubPlot.get_xlim()[0],self.FigSubPlot.get_xlim()[1]] != self.xlim or [self.FigSubPlot.get_ylim()[0],self.FigSubPlot.get_ylim()[1]] != self.ylim or self.density_var.get() != self.density_val or self.line_var.get() != self.line_val or self.arrow_var.get() != self.arrow_val or self.arrow_var.get() != self.arrow_val or self.div_check_var.get() != self.div_val: self.graph_update() self.density_val = self.density_var.get() self.line_val = self.line_var.get() self.arrow_val = self.arrow_var.get() self.div_val = self.div_check_var.get() else: return def graph_update(self): self.FigSubPlot.clear() Y, X = mgrid[self.FigSubPlot.get_ylim()[0]:self.FigSubPlot.get_ylim()[1]:100j, self.FigSubPlot.get_xlim()[0]:self.FigSubPlot.get_xlim()[1]:100j] self.xlim = [self.FigSubPlot.get_xlim()[0],self.FigSubPlot.get_xlim()[1]] self.ylim = [self.FigSubPlot.get_ylim()[0],self.FigSubPlot.get_ylim()[1]] self.U = 0*X self.V = 0*X self.stream = 0*X for ID in self.active_components: if self.elements.get_children(ID) == (): child = ID self.active_calls[child] = (child[0],self.elements.item(child,"values")) if self.active_calls[child][0] == "s": self.U += self.source(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.source(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_source(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) elif self.active_calls[child][0] == 'v': self.U += self.vortex(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.vortex(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_vortex(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) elif self.active_calls[child][0] == 'u': if self.active_calls[child][1][1] == '0' and self.active_calls[child][1][2] == '0': pass else: self.U += self.uniform(X,Y,self.active_calls[child][1][0],self.active_calls[child][1][1],self.active_calls[child][1][2])[0] self.V += self.uniform(X,Y,self.active_calls[child][1][0],self.active_calls[child][1][1],self.active_calls[child][1][2])[1] self.stream += self.stream_uniform(X,Y,self.active_calls[child][1][0],self.active_calls[child][1][1],self.active_calls[child][1][2]) elif self.active_calls[child][0] == 'd': self.U += self.doublet(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.doublet(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_doublet(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) elif self.active_calls[child][0] == 'n': self.U += self.corner(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.corner(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_corner(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) else: for child in self.elements.get_children(ID): self.active_calls[child] = (child[0],self.elements.item(child,"values")) if self.active_calls[child][0] == "s": self.U += self.source(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.source(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_source(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) elif self.active_calls[child][0] == 'v': self.U += self.vortex(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.vortex(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_vortex(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) elif self.active_calls[child][0] == 'u': if self.active_calls[child][1][1] == '0' and self.active_calls[child][1][2] == '0': pass else: self.U += self.uniform(X,Y,self.active_calls[child][1][0],self.active_calls[child][1][1],self.active_calls[child][1][2])[0] self.V += self.uniform(X,Y,self.active_calls[child][1][0],self.active_calls[child][1][1],self.active_calls[child][1][2])[1] self.stream += self.stream_uniform(X,Y,self.active_calls[child][1][0],self.active_calls[child][1][1],self.active_calls[child][1][2]) elif self.active_calls[child][0] == 'd': self.U += self.doublet(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.doublet(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_doublet(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) elif self.active_calls[child][0] == 'n': self.U += self.corner(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[0] self.V += self.corner(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0])[1] self.stream += self.stream_corner(X-float(self.active_calls[child][1][1]),Y-float(self.active_calls[child][1][2]),self.active_calls[child][1][0]) self.FigSubPlot.streamplot(X,Y,self.U,self.V,color=self.line_color.get(), linewidth=(2.0/71.0)*self.line_var.get()+(13.0/71.0),density=(2.0/71.0)*self.density_var.get()+(13.0/71.0),arrowstyle=self.linet_var.get(),arrowsize=(4.0/71.0)*self.arrow_var.get()+(13.0/71.0)) if self.div_var.get() == 1: #self.FigSubPlot.contour(X,Y,self.stream,[-0.01,0.01],linewidths=[(4.0/71.0)*self.div_check_var.get()+(13.0/71.0),(4.0/71.0)*self.div_check_var.get()+(13.0/71.0)]) self.FigSubPlot.contour(X,Y,self.stream,[0],linewidths=[(4.0/71.0)*self.div_check_var.get()+(13.0/71.0)]) if self.mark_var.get() == 1: if self.sel_point != None: self.plot_point() self.FigSubPlot.set_xlim(self.xlim) self.FigSubPlot.set_ylim(self.ylim) self.canvas.draw() def plot_point(self): if self.elements.selection()[0][0] == 'u': norm = float(float(self.sel_point[0])*float(self.sel_point[0])+float(self.sel_point[1])*float(self.sel_point[1]))**0.5 if norm == 0: norm = 1 X,Y,U,V = 0,0, float(self.sel_point[0])/norm,float(self.sel_point[1])/norm self.FigSubPlot.quiver(X,Y,U,V,angles='xy',scale_units='xy',scale=1,color='g') else: self.FigSubPlot.plot([self.sel_point[0]],[self.sel_point[1]],'r^',ms=10) def edit(self,event): if self.active_edit_flag == 1 or self.elements.identify_row(event.y) == '': pass else: self.rowid = self.elements.identify_row(event.y) self.column = self.elements.identify_column(event.x) self.edit_var = StringVar() if int(self.column[-1]) == 0: self.edit_var.set('%s'%self.elements.item("%s"%self.elements.identify("item",event.x, event.y))['text']) else: self.edit_var.set('%s'%self.elements.item("%s"%self.elements.identify("item",event.x, event.y))['values'][int(self.column[-1])-1]) x,y,width,height = self.elements.bbox(self.rowid, self.column) self.edit_entry = Entry(self.elements_frame,textvariable=self.edit_var) self.edit_entry.place(x=x,y=y,width=width) self.edit_entry.focus_force() self.edit_entry.bind("<FocusOut>", self.del_edit) self.active_edit_flag = 1 def edit_return(self,event): self.main.focus() def del_edit(self,event): if self.column[-1] == '0': self.elements.item(self.rowid,text='%s'%self.edit_var.get()) elif self.rowid[0] == 'n' and self.column[-1] == '1' and ',' not in self.edit_var.get(): pass else: value = '' initial_value = str(self.elements.item(self.rowid)['values'][int(self.column[-1])-1]) comma_flag = 0 div_flag = 0 for index in range(0,len(self.edit_var.get())): char = self.edit_var.get()[index] if char in '-0123456789.': value += char elif self.rowid[0] == 'n' and char == ',': if comma_flag == 1: self.edit_entry.destroy() self.active_edit_flag = 0 return value += char comma_flag = 1 comma_index = index if char == '/': if div_flag == 0: div_flag = 1 div_index = index elif div_flag == 1 and comma_flag == 1: div_flag = 2 div_index2 = index elif div_flag == 1 and comma_flag == 0 or div_flag == 2: self.edit_entry.destroy() self.active_edit_flag = 0 return if div_flag == 1: if comma_flag == 1: if div_index < comma_index: arg = int(float(value[:div_index])*100/float(value[div_index:comma_index-1]))/100.0 value = str(arg)+value[comma_index-1:] elif div_index > comma_index: arg = int(float(value[comma_index+1:div_index])*100/float(value[div_index:]))/100.0 value = value[:comma_index+1]+str(arg) else: arg = int(float(value[:div_index])*100/float(value[div_index:]))/100.0 value = str(arg) elif div_flag == 2: arg1 = int(float(value[:div_index])*100/float(value[div_index:comma_index-1]))/100.0 arg2 = int(float(value[comma_index:div_index2-1])*100/float(value[div_index2-1:]))/100.0 value = str(arg1)+','+str(arg2) if value == '' or value == initial_value: self.edit_entry.destroy() self.active_edit_flag = 0 return self.elements.set(self.rowid,column=(int(self.column[-1])-1),value=value) if self.mark_var.get() == 1: self.sel_point = [self.elements.item(self.rowid,"values")[1],self.elements.item(self.rowid,"values")[2]] self.graph_update() self.edit_entry.destroy() self.active_edit_flag = 0
class pylasticGUI(Frame): def __init__(self): self.__fileName = 'POSCAR' self.__NoP = 11 self.__strain = 0.05 self.__executable = '/home/t.dengg/bin/vasp/vasp.5.3/vasp' self.__status = None self.__finished = None self.__paths = None self.__structuresinst = None self.__p1 = None self.__p2 = None self.__workdir = os.getcwd() Frame.__init__(self, name = 'pylastic') self.grid(row=0, column=0, sticky=NSEW) #self.pack(expand=Y, fill=BOTH) self._create_panel() def _create_panel(self): panel = Frame(self, name='elastic') #panel.pack(side=TOP, fill=BOTH, expand=Y) panel.grid(row=0, column=0, sticky=NSEW) nb = Notebook(panel, name='notebook') nb.enable_traversal() #nb.pack(fill=BOTH, expand=Y, padx=2, pady=3) nb.grid(row=0, column=0, sticky=NSEW) self._create_setup_tab(nb) self._create_analyze_tab(nb) def _create_setup_tab(self, nb): frame = Frame(nb, name='setup') self.e1 = Entry(frame, width=7) self.e1.bind() self.e1.grid(row=0, column=1) self.e1.delete(0, END) self.e1.insert(0, '21') self.label1 = Label(frame, text='Number of points:') self.label1.grid(row=0, column=0, sticky=W) self.e2 = Entry(frame, width=7) self.e2.bind() self.e2.grid(row=1, column=1) self.e2.delete(0, END) self.e2.insert(0, '0.05') self.label2 = Label(frame, text='Max. Lagrangian strain:') self.label2.grid(row=1, column=0, sticky=W) #Choose inputfile (Button) b2 = Button(frame, text="Inputfile", width=15, command=self.select_file) b2.grid(row=3, column=0, columnspan=2) b = Button(frame, text="set values", width=15, command=self.read_val) b.grid(row=4, column=0, columnspan=2) #Read structure (Button) b1 = Button(frame, text="Read structure", width=15, command=self.read_POS) b1.grid(row=5, column=0, columnspan=2) #Write structures (Button) b3 = Button(frame, text="Setup calculation", width=15, command=self.setup_calc) b3.grid(row=6, column=0, columnspan=2) #Strart calculations b4 = Button(frame, text="Calculation status", width=15, command=self.check_calc) b4.grid(row=7, column=0, columnspan=2) v = IntVar() r11 = Radiobutton(frame, text="Energy", variable=v, value=1) r12 = Radiobutton(frame, text="Strain", variable=v, value=2, state=DISABLED) r11.select() r11.grid(row=8, column=0, sticky=W) r12.grid(row=9, column=0, sticky=W) w = IntVar() r21 = Radiobutton(frame, text="2nd", variable=w, value=1) r22 = Radiobutton(frame, text="3rd", variable=w, value=2) r21.select() r21.grid(row=10, column=0, sticky=W) r22.grid(row=11, column=0, sticky=W) nb.add(frame, text='Setup', underline=0, padding=2) return def _create_analyze_tab(self, nb): frame = Frame(nb, name='analyze') self._create_treeview(frame, ) root = self.tree.insert('', END, text = 'calc', values=['text1','text2']) #self._populate_tree(root) # b1 = Button(frame, text="Refresh", width=15, command=lambda: self._populate_tree(root)) b1.grid(row=2, column=0) b2 = Button(frame, text="Analyze", width=15, command=lambda: self.analyze(frame)) b2.grid(row=2, column=1) b2 = Button(frame, text="Result", width=15, command=lambda: self.create_window()) b2.grid(row=2, column=2) if self.__status and '--------' in self.__status: self.__finished = False else: self.__finished = True if self.__status and self.__finished: ECs.set_analytics() nb.add(frame, text='Analyze', underline=0, padding=2) return def _populate_tree(self, root, lock=None): if lock: lock.acquire() if len(self.tree.get_children(self.tree.get_children())) > 1: for i in self.tree.get_children(self.tree.get_children()): self.tree.delete(i) #self.tree.delete(self.tree.get_children()) status, paths = self.check_calc() for key in status.keys(): #print paths[key].lstrip(self.__workdir).split('/') self.tree.insert(root, END, text = status[key], values=['text3','text4', paths[key]]) if lock: lock.release() def _create_treeview(self, parent): f = Frame(parent) #f.pack(side=TOP, fill=BOTH, expand=Y) f.grid(row=0, column=0, sticky=NSEW, columnspan=3) # create the tree and scrollbars self.dataCols = ('fullpath', 'type', 'status') self.tree = Treeview(columns=self.dataCols, displaycolumns='status') ysb = Scrollbar(orient=VERTICAL, command= self.tree.yview) xsb = Scrollbar(orient=HORIZONTAL, command= self.tree.xview) self.tree['yscroll'] = ysb.set self.tree['xscroll'] = xsb.set # setup column headings self.tree.heading('#0', text='Directory Structure', anchor=W) self.tree.heading('status', text='Status', anchor=W) self.tree.column('status', stretch=0, width=100) # add tree and scrollbars to frame self.tree.grid(in_=f, row=0, column=0, sticky=NSEW) ysb.grid(in_=f, row=0, column=1, sticky=NS) xsb.grid(in_=f, row=1, column=0, sticky=EW) # set frame resizing priorities f.rowconfigure(0, weight=1) f.columnconfigure(0, weight=1) # action to perform when a node is expanded self.tree.bind('<<TreeviewOpen>>', self._update_tree) self.tree.bind("<Double-1>", self.OnDoubleClick) def OnDoubleClick(self, event): item = self.tree.identify('item',event.x,event.y) if self.tree.item(item,"text") == 'calc': self.create_window() def _update_tree(self, event): # user expanded a node - build the related directory nodeId = self.tree.focus() # the id of the expanded node if self.tree.parent(nodeId): # not at root topChild = self.tree.get_children(nodeId)[0] # if the node only has a 'dummy' child, remove it and # build new directory; skip if the node is already # populated if self.tree.item(topChild, option='text') == 'dummy': self.tree.delete(topChild) path = self.tree.set(nodeId, 'fullpath') self._populate_tree(nodeId, path, os.listdir(path)) def create_window(self): t = Toplevel(self) t.wm_title("Elastic constants") l = Label(t, text="Elastic constants:") l.grid(row=0, column=0) textf = Text(t) try: textf.insert(INSERT, self.ec.get_C()) except: textf.insert(INSERT, '') textf.grid(row=1, column=0) def read_val(self): self.__NoP = float(self.e1.get()) self.__strain = float(self.e2.get()) def read_POS(self): self.__poscar = POS(self.__fileName).read_pos() #print self.__poscar def read_strain(self): self.__strain = self.e2.get() def select_file(self): self.__fileName = askopenfilename() print self.__fileName self.__workdir = self.__fileName.rstrip('POSCAR') print self.__workdir def setup_calc(self): ###################### Create Structures instance: ################### self.__structuresinst = Structures() ## Generate distorted structures and add them to structures object: ## atom = ElAtoms() print self.__poscar atom.poscarToAtoms(self.__poscar) for etan in np.linspace(-self.__strain, self.__strain, self.__NoP): for strains in range(len(atom.strainList)): atom = ElAtoms() atom.poscarToAtoms(self.__poscar) atom.distort(eta=etan, strainType_index = strains) self.__structuresinst.append_structure(atom) ####################### Write vasp input files: ####################### self.__structuresinst.workdir = self.__workdir self.__structuresinst.write_structures(self.__structuresinst) #################### Start local vasp calculation: #################### if self.__executable: lock = thread.allocate_lock() self.__structuresinst.executable = self.__executable thread.start_new_thread(self.__structuresinst.calc_vasp, (lock,)) def check_calc(self): self.__status = {} self.__paths = {} if not self.__structuresinst: try: with open(self.__workdir+'/structures.pkl', 'rb') as input: structures = pickle.load(input) atoms = structures.get_structures() except: raise Exception("Please do setup first!") else: atoms = self.__structuresinst.get_structures() #print self.__structuresinst for stype, eta in atoms: #print stype, eta, atoms[(stype,eta)].path try: et.parse(atoms[(stype,eta)].path+'/vasprun.xml') self.__status[(stype,eta)] = 'finished' except: self.__status[(stype,eta)] = '--------' self.__paths[(stype,eta)] = atoms[(stype,eta)].path return self.__status, self.__paths def analyze(self, frame): if self.__status and '--------' in self.__status: self.__finished = False else: self.__finished = True if self.__status and self.__finished: self.ec = ECs() self.ec.set_structures() self.ec.set_gsenergy() self.ec.set_analytics() self.__p1 = self.ec.plot_cvs() self.__p2 = self.ec.plot_2nd() canvas = FigureCanvasTkAgg(self.__p1, master=frame) canvas.show() canvas.get_tk_widget().grid(row=3, column=0) canvas = FigureCanvasTkAgg(self.__p2, master=frame) canvas.show() canvas.get_tk_widget().grid(row=3, column=1) canvas._tkcanvas.grid(row=3, column=2)