|
#$Id: autodockWizard.py 270 2016-03-13 01:59:01Z sarkiss $
""" autoDockWizard.py contains StartPage and AutoDockWizard.
"""
import wx, wx.aui, os
from wx.lib import flatnotebook
import utils
import pickle
import shutil
import urllib2
try:
from webServices import QueryRemoteJobs
except:
QueryRemoteJobs = None
from icons import residuePNG, molPNG, cubePNG, adtPNG, eTablePNG
from preferences import global_preferences
from vsModel import autodockPreferencesPage, autodockRemotePreferencesPage
runAutoDockOptions = ["Local", "Cluster (Portable Batch System)", "Remote (Opal Web Services)"]
AutoDockServiceURI = autodockRemotePreferencesPage.URI+'/'+autodockRemotePreferencesPage.AutoDockService
class StartPage(wx.Panel):
def __init__(self, parent):
wx.Panel.__init__(self, parent, -1)
sizer = wx.BoxSizer(wx.VERTICAL)
label = wx.StaticText(self, -1, "This wizard will guide you through setting up and running AutoGrid and AutoDock.")
sizer.Add(label, 0, wx.WEST|wx.NORTH, 5)
self.infoLabel = wx.StaticText(self, -1, "")
sizer.Add(self.infoLabel, 1, wx.ALL, 5)
self.runAutoDockOptions = runAutoDockOptions
if not utils.which('qsub'): #Cluster (Portable Batch System) execution mode is not supported for Windows
txt = "Cluster (Portable Batch System)"
if txt in self.runAutoDockOptions:
self.runAutoDockOptions.remove("Cluster (Portable Batch System)")
try:
txt = urllib2.urlopen(AutoDockServiceURI).read()
if not "autodock" in txt:
self.runAutoDockOptions.remove("Remote (Opal Web Services)")
except:
self.runAutoDockOptions.remove("Remote (Opal Web Services)")
self.rb = wx.RadioBox(self, -1, "AutoDock Execution Mode", choices=self.runAutoDockOptions)
self.Bind(wx.EVT_RADIOBOX, self.EvtRadioBox, self.rb)
sizer.Add(self.rb, 0, wx.EXPAND)
buttonSizer = wx.BoxSizer(wx.HORIZONTAL)
lin = wx.StaticLine(self)
startButton = wx.Button(self, wx.ID_FORWARD, "Start")
buttonSizer.Add(wx.StaticText(self, -1, "Click on Start button to begin --->"), 0, wx.WEST|wx.NORTH, 5)
buttonSizer.Add((150, -1), 1, flag=wx.EXPAND | wx.ALIGN_RIGHT)
buttonSizer.Add(startButton, 0, wx.ALIGN_BOTTOM|wx.ALIGN_RIGHT|wx.EAST|wx.SOUTH, 1)
sizer.Add(lin,0,wx.EXPAND)
sizer.Add(buttonSizer, 0, wx.EXPAND|wx.ALIGN_BOTTOM)
self.SetSizer(sizer)
sizer.SetSizeHints(self)
self.Bind(wx.EVT_BUTTON, self.Start, startButton)
self.sizer = sizer
# self.Bind(wx.EVT_SHOW, self.SetActive)
self.frame = self.TopLevelParent
def Start(self, event):
self.Parent.SetSelection(1)
self.frame.navigator.Selection = 1
def SetActive(self, event):
"This method is bound to wx.EVT_SHOW, i.e., invoked when this page is shown"
if self.Shown:
pref = global_preferences
try:
mode = int(pref.get('AutoDock.executionMode'))
self.rb.SetSelection(mode)
except:
pref = global_preferences
pref.set('AutoDock.executionMode', 0)
pref.flush()
mode = 0
self.rb.SetSelection(mode)
self.EvtRadioBox(None)
#self.Fit()
def EvtRadioBox(self, event):
selection = self.rb.GetSelection()
if self.runAutoDockOptions[selection] != "Remote (Opal Web Services)":
ADPath = utils.which(autodockPreferencesPage.autodock)
if not ADPath:
self.infoLabel.SetLabel("Please set Autodock path using Edit -> Preferences....")
return
self.infoLabel.SetLabel(ADPath+" will be used for docking. " )
else:
self.infoLabel.SetLabel("AutoDock Service running at "
+ AutoDockServiceURI + " will be used for docking.")
try:
pref = global_preferences
pref.set('AutoDock.executionMode', selection)
pref.flush()
except: #avoid IOError when multiple copies are run
pass
class AutoDockWizard(wx.Panel):
def __init__(self, frame):
wx.Panel.__init__(self, frame, -1)
book = wx.Notebook(self, wx.ID_ANY)
self.book = book
sizer = wx.BoxSizer(wx.VERTICAL)
sizer.Add(book, 1, wx.EXPAND)
self.SetSizer(sizer)
self.sizer = sizer
self.CreateIcons()
startPage = StartPage(book)
book.AddPage(startPage, "Start Here", imageId=0)
self.startPage = startPage
from selectMolecules import SelectMoleculesPage
selectMoleculesPage = SelectMoleculesPage(book)
book.AddPage(selectMoleculesPage, "Select Molecules", imageId=1)
self.selectMoleculesPage = selectMoleculesPage
from autogridPage import RunAutoGrid
runAutoGrid = RunAutoGrid(book)
book.AddPage(runAutoGrid, "Run AutoGrid", imageId=3)
self.runAutoGrid = runAutoGrid
from autodockPage import RunAutoDock
runAutoDock = RunAutoDock(book)
book.AddPage(runAutoDock, "Run AutoDock", imageId=4)
self.runAutoDock = runAutoDock
from analyzePage import Analyze
analyze = Analyze(book)
book.AddPage(analyze, "Analyze Results", imageId=5)
self.analyzePage = analyze
frame.controls.AddPage(self, "AutoDock Wizard", bitmap=adtPNG)
self.frame = frame
book.SetSelection(0)
wx.EVT_NOTEBOOK_PAGE_CHANGED(self.book, -1, self.PageChanged)
ID_DLG = wx.NewId()
frame.toolBar.AddLabelTool(ID_DLG, "Load DLG", adtPNG,
shortHelp="Load Docking Log File (DLG)", longHelp="Load Docking Log File (DLG)")
frame.Bind(wx.EVT_TOOL, analyze.Open, id=ID_DLG)
try:
from webServices import AutoDockWebService
self.frame.autodockWS = AutoDockWebService(self.frame)
except:
pass
wx.CallAfter(startPage.SetActive, None)
remoteJobsFilePath = os.path.join(self.frame.vsModel.etcFolder,'AutoDock_RemoteJobs')
if os.path.exists(remoteJobsFilePath):
if os.path.exists(remoteJobsFilePath+"_old"):
jobsList = open(remoteJobsFilePath).readlines()
jobsList.extend(open(remoteJobsFilePath+"_old").readlines())
jobsList = list(set(jobsList))
open(remoteJobsFilePath+"_old", 'w').writelines(jobsList)
os.remove(remoteJobsFilePath)
else:
open(remoteJobsFilePath+"_old", 'w').write(open(remoteJobsFilePath).read())
wx.FutureCall(100, QueryRemoteJobs, remoteJobsFilePath+"_old", self.frame)
elif os.path.exists(remoteJobsFilePath+"_old"):
wx.FutureCall(100, QueryRemoteJobs, remoteJobsFilePath+"_old", self.frame)
def PageChanged(self, event):
if self.TopLevelParent: #make sure that SetActive is not called on Exit
self.book.GetPage(event.GetSelection()).SetActive(event)
event.Skip()
def CreateIcons(self):
imageSize = (16,16)
il = wx.ImageList(16,16)
self.il = il
tip = wx.ArtProvider.GetBitmap(wx.ART_TIP, wx.ART_TOOLBAR, imageSize)
il.Add(tip)
il.Add(residuePNG)
il.Add(molPNG)
il.Add(cubePNG)
il.Add(adtPNG)
il.Add(eTablePNG)
self.book.SetImageList(il)
|
