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p4v.py
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p4v.py
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#!/usr/bin/env python2
# Copyright (C) 2003 Orest Dubay <orest.dubay@univie.ac.at>
from __future__ import generators
def get_gtk():
print """You need to get version 2.0 (or later) of PyGTK for this to work. You
can get source code from http://www.pygtk.org """
raise SystemExit
try:
import pygtk
pygtk.require("2.0")
except ImportError:
try:
import gtk
import gobject
except ImportError:
get_gtk()
if not hasattr(gtk, "Window"): # renamed in version 2.0
get_gtk()
except AssertionError:
get_gtk()
import sys
from p4vasp import *
from p4vasp.SystemPM import *
import p4vasp.piddle.piddleGTK2p4 as piddleGTK2p4
#import p4vasp.GraphPM
from p4vasp.setupstore import * # dead module
import p4vasp.util
#import p4vasp.graph
#import p4vasp.Structure
import p4vasp.Selection
import p4vasp.message
from p4vasp.applet import *
#from p4vasp.applet.AppletTree import *
#import p4vasp.repository as repository
from p4vasp.applet.SelectionApplet import *
import gtk
import gobject
import os.path
import os
import time
try:
import _cp4vasp
import cp4vasp
except:
pass
class FrameMessageDriver(p4vasp.message.MessageDriver):
def __init__(self,xml,logfile=p4vasp.message.DummyFile(),closeflag=0):
p4vasp.message.MessageDriver.__init__(self,logfile,closeflag)
self.progressbar = xml.get_widget("progressbar")
self.progressbar.set_pulse_step(0.1)
self.statusbar = xml.get_widget("statusbar")
self.consoleout=0
def status(self,txt):
self.statusbar.set_text(txt)
self.statusbar.show()
self.logfile.write("STATUS:%s\n"%p4vasp.message.indent(txt," "))
self.logfile.flush()
def error(self,txt):
self.statusbar.set_text("ERROR: %s"%txt)
if (self.consoleout):
stdout.write("ERROR : %s\n"%p4vasp.message.indent(txt," "))
stdout.flush()
self.logfile.write("ERROR : %s\n"%p4vasp.message.indent(txt," "))
self.logfile.flush()
def step(self, step=None,total=None):
if (step is None) or (total is None) or (total<=0):
self.progressbar.pulse()
self.pstep+=1
else:
self.progressbar.set_fraction(float(step)/float(total))
if step:
self.progressbar.set_text("%s/%s"%(str(step),str(total)))
else:
self.progressbar.set_text("")
def message(self,txt):
if self.consoleout:
print txt
self.logfile.write("MSG :%s\n"%p4vasp.message.indent(txt," "))
self.logfile.flush()
def confirm(self,txt):
self.logfile.write("CMSG :%s\n"%p4vasp.message.indent(txt," "))
self.logfile.flush()
dialog=gtk.MessageDialog(None,gtk.DIALOG_DESTROY_WITH_PARENT,
gtk.MESSAGE_INFO,gtk.BUTTONS_OK ,txt)
dialog.run()
dialog.destroy()
def confirm_error(self,txt):
print "Error:",txt
self.logfile.write("CERR :%s\n"%p4vasp.message.indent(txt," "))
self.logfile.flush()
dialog=gtk.MessageDialog(None,gtk.DIALOG_DESTROY_WITH_PARENT,
gtk.MESSAGE_ERROR,gtk.BUTTONS_CLOSE ,txt)
dialog.run()
dialog.destroy()
def exception(self,etype=None,value=None,trace=None):
if etype is None:
etype,value,trace=sys.exc_info()
if self.consoleout:
traceback.print_exception(etype,value,trace)
txt=join(traceback.format_exception(etype,value,trace))
self.logfile.write("EXCEPT:%s\n"%p4vasp.message.indent(txt," "))
self.logfile.flush()
def __del__(self):
self.logfile.flush()
self.logfile.close()
class Frame(SystemListListener):
def __init__(self):
import os
sep=os.sep
self.gladefile="frame.glade"
self.atomtypes=getAtomtypes()
self.gladename="frame_box"
self.xml=None
self.applet_box=None
self.embedded_applet=None
self.menubar=None
self.root_widget=None
self.systemitems=[]
self.load_system_fileselection=None
self.init3d_flag=0
self.last_system_path=""
def init3d(self):
if not self.init3d_flag:
_cp4vasp.VisInit()
if _cp4vasp.checkThreadsSupport():
_cp4vasp.VisMainLoopInThread()
else:
gobject.idle_add(self.update3d)
self.init3d_flag=1
def update3d(self,*p):
_cp4vasp.VisCheck()
gobject.idle_add(self.update3d)
def addSystem(self,ss):
# print "addSystem",ss.URL
systemlist().append(ss)
def notifySystemListUpdated(self,l):
self.updateSystemListMenu()
def updateSystemListMenu(self):
for x in self.systemitems:
self.system_menu.remove(x)
x.destroy()
self.systemitems=[]
#print "updateSystemListMenu"
for ss in systemlist():
name=ss.NAME
if name is None:
name="???"
p=ss.URL
if p is None:
p=""
else:
p=" (%s)"%p
name="%s%s"%(name,p)
name=name.replace("_","__")
item=gtk.MenuItem(name)
item.connect("activate",self._system_activate,ss)
self.system_menu.append(item)
item.show()
# item.activate()
self.systemitems.append(item)
self.system_options.show_all()
# self.system_options.set_history(len(systemlist())-1)
#
self.system_options.set_history(0)
def _system_activate(self,menuitem,system):
# print "activate system",system.NAME
# self.current_system=system
systemlist().activate(system)
# for x in self.appletlist:
# for x in applets():
# if id(x.system)!=id(system):
# x.setSystem(system)
def button_press_event_Handler(self,w,e):
if self.embedded_applet is not None:
try:
self.embedded_applet.button_press_event_Handler(w,e)
except AttributeError:
pass
except:
msg().exception()
def button_release_event_Handler(self,w,e):
if self.embedded_applet is not None:
try:
self.embedded_applet.button_release_event_Handler(w,e)
except AttributeError:
pass
except:
msg().exception()
def motion_notify_event_Handler(self,w,e):
# print "motion",e.type,e.x,e.y
if self.embedded_applet is not None:
try:
self.embedded_applet.motion_notify_event_Handler(w,e)
except AttributeError:
pass
except:
msg().exception()
def createFrame(self):
try:
xml=p4vasp.util.loadGlade(self.gladefile,self.gladename)
except:
msg().exception()
msg().error("Unable to create Glade object from %s, %s"%(self.gladefile,self.gladename))
# msg().error("Glade error in %s"%(self.name))
return None
self.xml=xml
setMessageDriver(FrameMessageDriver(xml,"p4vasp.log"))
self.connect_signals(xml)
# self.notebook=xml.get_widget("notebook")
# self.notebook.remove_page(0)
self.applet_box=xml.get_widget("applet_box")
self.root_widget=xml.get_widget(self.gladename)
event_mask= ( gtk.gdk.BUTTON_PRESS_MASK
| gtk.gdk.BUTTON_RELEASE_MASK
| gtk.gdk.KEY_PRESS_MASK
| gtk.gdk.POINTER_MOTION_MASK
#| gtk.gdk.POINTER_MOTION_HINT_MASK
)
w=gtk.Window()
w.set_events(event_mask)
w.connect("destroy",self.quitNow)
w.connect("motion_notify_event", self.motion_notify_event_Handler)
w.connect("button_press_event", self.button_press_event_Handler)
w.connect("button_release_event", self.button_release_event_Handler)
w.connect("focus_in_event", self.focus_in_event_Handler)
w.add(self.root_widget)
self.root_window=w
# self.createAppletTree()
self.system_options=xml.get_widget("system_menu")
self.selection_entry=xml.get_widget("selection_entry")
self.selection_set=xml.get_widget("selection_set")
self.selection_none=xml.get_widget("selection_none")
self.system_menu=self.system_options.get_menu()
# self.system_options.set_menu(menu)
self.system_options.show()
self.menubar=xml.get_widget("menubar")
self.toolbar=xml.get_widget("toolbar")
setMessageDriver(FrameMessageDriver(xml,"p4vasp.log"))
w.show_all()
systemlist().addSystemListListener(self)
return self.root_widget
def connect_signals(self,x):
x.signal_connect('quit_now', self.quitNow)
x.signal_connect('hide_widget', self.hide_widget)
x.signal_connect('show_widget', self.show_widget)
x.signal_connect('show_about_dialog', self.show_about_dialog)
x.signal_connect('show_license_dialog', self.show_license_dialog)
x.signal_connect('show_load_system_fileselection',
self.show_load_system_fileselection)
x.signal_connect('show_save_system_fileselection',
self.show_save_system_fileselection)
x.signal_connect('load_system_selected', self.load_system_selected)
x.signal_connect('save_system_selected', self.save_system_selected)
x.signal_connect('on_save_setup', self.on_save_setup)
x.signal_connect('on_reload_activate', self.on_reload_activate)
x.signal_connect('show_applet', self.on_show_applet)
x.signal_connect('ext_applet', self.on_ext_applet)
x.signal_connect('on_commitbutton_clicked',self.quickCommit)
def focus_in_event_Handler(self,w,event):
# print "focus",event.type
if self.embedded_applet is not None:
applets().activate(self.embedded_applet)
def on_show_applet(self,*arg):
print "on_show_applet",arg
def on_ext_applet(self,*arg):
print "on_ext_applet",arg
def createSubmenus(self,l):
i=gtk.MenuItem(l[0])
i.set_name(l[0])
if len(l)>1:
menu=gtk.Menu()
menu.show()
i.set_submenu(menu)
menu.add(self.createSubmenus(l[1:]))
i.show()
return i
def getMenuItem(self,l,m=None):
if m is None:
m=self.menubar
if len(l) == 0:
return None
ch=m.get_children()
for x in ch:
if x.get_name()==l[0]:
if len(l)>1:
return self.getMenuItem(l[1:],x.get_submenu())
else:
return x
m.add(self.createSubmenus(l))
return self.getMenuItem(l,m)
def createHelpMenu(self):
helpitem=gtk.MenuItem("Help")
helpitem.set_right_justified(1)
helpmenu=gtk.Menu()
about=gtk.MenuItem("About")
lic=gtk.MenuItem("License agreement")
self.menubar.add(helpitem)
helpitem.set_submenu(helpmenu)
helpmenu.add(about)
helpmenu.add(lic)
about.connect("activate",self.show_about_dialog)
lic.connect("activate",self.show_license_dialog)
helpitem.show_all()
def saveSetup(self,f="setup.xml",closeflag=0,obj=None):
if obj is None:
obj=[systemlist(),applets()]
if type(f) is StringType:
f=open(f,"w")
closeflag=1
sp=SetupProfile()
sp.dump(obj,f)
if closeflag:
f.close()
# def loadSetup(self,url="setup.xml"):
# dom=p4vasp.util.parseXMLfromURL(url)
# sp=SetupProfile()
# sp.frame=self
# obj=sp.retrieve(dom.documentElement)
# sp.cleanReftables()
# print obj
# if len(obj):
# msg().message("Open systems:")
# for s in obj[0]:
# if s.URL != "vasprun.xml":
# msg().message(" "+s.URL)
# self.addSystem(s)
# if len(obj)>0:
# msg().message("Loading applets:")
# aa=obj[1]
# for i in range(len(aa)-1,-1,-1):
# a=aa[i]
# msg().message(" "+a.name)
# applets().activate(a)
#
# msg().status("Setup %s loaded."%url)
def loadSetupGen(self,url="setup.xml"):
msg().step()
try:
dom=p4vasp.util.parseXMLfromURL(url)
except:
msg().error("Can not read %s"%url)
return
sp=SetupProfile()
sp.frame=self
msg().step()
yield 1
obj=sp.retrieve(dom.documentElement)
sp.cleanReftables()
msg().step()
yield 1
if len(obj):
for s in obj[0]:
if s.URL != "vasprun.xml":
msg().status("Open %s"%s.URL)
msg().step()
yield 1
self.addSystem(s)
if len(obj)>0:
msg().message("Loading applets:")
yield 1
aa=obj[1]
for i in range(len(aa)-1,-1,-1):
a=aa[i]
msg().message(" "+a.name)
msg().step()
yield 1
applets().activate(a)
# if id(a.system) != id(getCurrentSystemPM()):
# a.setSystem(getCurrentSystemPM())
msg().step(0,1)
msg().status("Setup %s loaded."%url)
def on_save_setup(self,*arg):
self.saveSetup()
def load_system_selected(self,*arg):
w=self.load_system_fileselection
self.last_system_path=w.get_filename()
systemlist().activate(getSystem(self.last_system_path))
w.hide()
def save_system_selected(self,*arg):
w=self.save_system_fileselection
p=w.get_filename()
self.last_system_path=p
s=getCurrentSystemPM()
if s is not None:
if os.path.isdir(p):
try:
# print p,"->",os.path.join(p,"POSCAR")
s.INITIAL_STRUCTURE.write(os.path.join(p,"POSCAR"))
except:
msg().exception()
msg().error("Can not write POSCAR. Check the p4vasp.log for details.")
try:
# print s.INCAR.toxml()
s.INCAR.write(os.path.join(p,"INCAR"))
except:
msg().exception()
msg().error("Can not write INCAR. Check the p4vasp.log for details.")
try:
f=open(os.path.join(p,"KPOINTS"),"w")
f.write(s.KPOINTS_TEXT)
f.close()
except:
msg().exception()
msg().error("Can not write KPOINTS. Check the p4vasp.log for details.")
try:
f=open(os.path.join(p,"DESCRIPTION"),"w")
d=s.DESCRIPTION
if d is None:
d=s.NAME
if d is None:
d="No description."
f.write(d)
f.close()
except:
msg().exception()
msg().error("Can not write DESCRIPTION. Check the p4vasp.log for details.")
else:
try:
s.INITIAL_STRUCTURE.write(p)
except:
msg().exception()
msg().error("Can not write POSCAR. Check the p4vasp.log for details.")
else:
msg().error("System is None, nothing to write.")
w.hide()
def show_load_system_fileselection(self,*arg):
xml=p4vasp.util.loadGlade(self.gladefile,"load_system_fileselection")
self.connect_signals(xml)
self.load_system_fileselection=xml.get_widget("load_system_fileselection")
self.load_system_fileselection.set_filename(self.last_system_path)
self.load_system_fileselection.show()
def show_save_system_fileselection(self,*arg):
xml=p4vasp.util.loadGlade(self.gladefile,"save_system_fileselection")
self.connect_signals(xml)
self.save_system_fileselection=xml.get_widget("save_system_fileselection")
self.save_system_fileselection.set_filename(self.last_system_path)
self.save_system_fileselection.show()
def show_about_dialog(self,*arg):
import p4vasp
xml=p4vasp.util.loadGlade(self.gladefile,"about_dialog")
self.connect_signals(xml)
about=xml.get_widget("about_dialog")
about_label=xml.get_widget("about_label")
try:
about_label.set_markup("""<big><b>%s <i>v%sr%s</i></b></big>
Build:%s
Homepage: <span foreground="blue">http://www.p4vasp.at</span>
P4vasp home directory:%s
P4vasp, Copyright (C) 2003,2004 Orest Dubay <dubay@danubiananotech.com>
P4vasp comes with <u>ABSOLUTELY NO WARRANTY</u>.
This is free software, and you are welcome to redistribute it
under certain conditions; see Help/License agreement for details.
"""%(p4vasp.name,p4vasp.version,p4vasp.release,p4vasp.build_date,p4vasp.p4vasp_home))
except:
about_label.set_markup("""<big><b>P4vasp <span foreground="red"><i>development version</i></span></b></big>
Homepage: <span foreground="blue">http://www.p4vasp.at</span>
P4vasp home directory:%s
P4vasp, Copyright (C) 2003,2004 Orest Dubay <dubay@danubiananotech.com>
P4vasp comes with <u>ABSOLUTELY NO WARRANTY</u>.
This is free software, and you are welcome to redistribute it
under certain conditions; see Help/License agreement for details.
"""%(p4vasp.p4vasp_home))
about.show()
def show_license_dialog(self,*arg):
xml=p4vasp.util.loadGlade(self.gladefile,"license_dialog")
self.connect_signals(xml)
about=xml.get_widget("license_dialog")
about.show()
def hide_widget(self,widget):
widget.hide()
def show_widget(self,widget):
widget.show()
def quitNow(self,x):
gtk.main_quit()
def initToolbarAppletButtons(self):
for x in self.toolbar.get_children():
# print "toolbar:",x.get_name()
v=split(x.get_name())
if len(v)==2:
if v[0]=="astart":
x.connect("clicked",startApplet,v[1],self)
def showApplet(self,applet):
if not applet.applet_ready:
if applet.showmode in [applet.EMBEDDED_MODE,applet.EMBEDDED_ONLY_MODE]:
if self.embedded_applet is not None:
self.embedded_applet.destroyApplet()
# self.addApplet(applet)
panel=applet.createPanel()
# self.notebook.append_page(panel,gtk.Label(applet.name))
if panel is None:
msg().confirm_error("Can not start applet %s"%applet.name)
return None
self.applet_box.add(panel)
panel.show()
# panel.realize()
# page=self.notebook.page_num(panel)
# self.notebook.set_current_page(page)
applet.initUI()
applet.show()
self.embedded_applet=applet
applet.applet_ready=1
if id(applet.system) != id(getCurrentSystemPM()):
applet.setSystem(getCurrentSystemPM())
else:
panel=applet.createPanel()
applet.setExternalMode()
if panel is not None:
panel.show()
# panel.realize()
# page=self.notebook.page_num(panel)
# self.notebook.set_current_page(page)
applet.initUI()
applet.show()
applet.applet_ready=1
if id(applet.system) != id(getCurrentSystemPM()):
applet.setSystem(getCurrentSystemPM())
else:
applet.show()
def quickCommit(self,*arg):
import p4vasp.db as db
s=getCurrentSystemPM()
if s is not None:
d=db.getDatabase()
d.connect()
for dd in d:
if dd.getDefaultCommit():
dd.addUser()
dd.storePM(s)
def reload_gen(self):
for s in systemlist():
msg().status("Invalidating system %s"%str(s.NAME))
s.release()
yield 1
for a in applets():
msg().status("Notifying %s"%str(a.name))
a.updateSystem()
yield 1
msg().status("OK")
def on_reload_activate(self,*arg):
schedule(self.reload_gen())
def externalizeApplet(self,applet):
if id(applet) == id(self.embedded_applet):
self.embedded_applet=None
def embedApplet(self,applet):
if not applet.applet_ready:
self.showApplet(applet)
if not applet.isEmbedded():
panel=applet.panel
if panel is None:
msg().error("Can not embed applet %s"%applet.name)
return None
if self.embedded_applet is not None:
self.embedded_applet.destroyApplet()
if panel.get_parent() is None:
self.applet_box.add(panel)
else:
panel.reparent(self.applet_box)
self.applet_box.show_all()
# panel.show()
# panel.realize()
applet.show()
self.embedded_applet=applet
applet.applet_ready=1
vbequeue=_cp4vasp.VisBackEventQueue_get()
def getSelectionFromVisStructureDrawer(d):
s=p4vasp.Selection.Selection()
for i in range(d.getSelectedCount()):
a=d.getSelected(i)
# print i,(a.atom,a.nx,a.ny,a.nz)
s.append((a.atom,a.nx,a.ny,a.nz))
return s
def idle_func():
global vbequeue
scheduler().next()
selection_types=(cp4vasp.BE_SELECTED,cp4vasp.BE_DESELECTED)
time.sleep(0.005)
while vbequeue.current() is not None:
c=vbequeue.current()
# print c
# print "vbe",c.type,c.index,c.nx,c.ny,c.nz
if c.type in selection_types:
sd=c.getStructureDrawer()
if sd is not None:
sel=getSelectionFromVisStructureDrawer(sd)
# print "selected",sel.encodeSimple()
p4vasp.Selection.selection().setSelection(sel)
p4vasp.Selection.selection().notify(sd)
elif c.type == cp4vasp.BE_WIN_CLOSE:
w=c.getWindow()
if w is not None:
if w.this is not None:
try:
x=filter(lambda x,s=w.this:x.getWindowPtr()==s,applets())[0]
x.destroyApplet()
except:
msg().exception()
elif c.type == cp4vasp.BE_WIN_ACTIVATE:
w=c.getWindow()
w.redraw()
wp=w.this
# print "ACTIVATE",wp
if wp is not None:
a=applets()
for x in a:
p=x.getWindowPtr()
if p == wp:
# print "activate",x
a.activate(x)
break
vbequeue.pop()
return True
def startApplet(widget,applet,frame):
# print "start",applet
# a=appletfactory().create(applet)
# frame.showApplet(a)
# applets().getActive(applet)
applets().activate(applets().factory.create(applet))
def init():
# msg().message("p4vasp init:")
# yield 1
frame=Frame()
# msg().message(" frame constr.")
# yield 1
try:
frame.init3d()
# msg().message(" 3d initialized")
yield 1
except:
msg().error("Error initialising 3d visualisation.")
yield 1
frame.createFrame()
msg().status("Searching for applets")
yield 1
appletfactory().registerApplets()
msg().status("Creating menu items")
yield 1
for x in appletfactory().sortedvalues:
m=x.Class.menupath
if m is not None:
msg().message("Add menu "+join(m,"::"))
item=frame.getMenuItem(m)
item.connect("activate",startApplet,x.Class,frame)
msg().status("Initializing toolbar buttons")
yield 1
frame.initToolbarAppletButtons()
msg().status("Initializing selection applet")
yield 1
setAppletFrame(frame)
frame.createHelpMenu()
# frame.xml.get_widget("help_item").set_right_justified(1)
frame.selection_applet=SelectionApplet(frame.selection_entry,frame.selection_set,frame.selection_none)
applets().append(frame.selection_applet)
frame.selection_applet.initUI()
yield 1
applets().notify_on_append.append(lambda x,y,f=frame.showApplet:f(y))
for i in range(1,len(sys.argv)):
s=sys.argv[i]
msg().status("reading %s"%s)
yield 1
frame.addSystem(getSystem(s))
applets().activate(applets().factory.create("p4vasp.applet.InfoApplet.InfoApplet"))
try:
msg().status("loading setup")
yield 1
scheduleFirst(frame.loadSetupGen("setup.xml"))
yield 1
msg().status("setup loaded")
yield 1
except:
pass
msg().status("reading vasprun.xml")
yield 1
frame.addSystem(XMLSystemPM("vasprun.xml"))
msg().status("reading vasprun.xml OK")
yield 1
msg().status("OK")
msg().step(0,1)
# import traceback
# traceback.print_exc()
# print "Loading setup failed."
schedule(init())
gobject.idle_add(idle_func)
gtk.main()