version = "250711" import os, wx, sys, fileinput, string import subprocess import wx.lib.stattext, wx.lib.buttons import fliprotsub5 import flipsmall ID_SMALL = 11 ID_PROT = 13 ID_OPEN=102 ID_SAVE=103 ID_EXIT=200 def find_executable(executable, path=None): """Try to find 'executable' in the directories listed in 'path' (a string listing directories separated by 'os.pathsep'; defaults to os.environ['PATH']). Returns the complete filename or None if not found """ if path is None: path = os.environ['PATH'] paths = path.split(os.pathsep) extlist = [''] if os.name == 'os2': (base, ext) = os.path.splitext(executable) # executable files on OS/2 can have an arbitrary extension, but # .exe is automatically appended if no dot is present in the name if not ext: executable = executable + ".exe" elif sys.platform == 'win32': pathext = os.environ['PATHEXT'].lower().split(os.pathsep) (base, ext) = os.path.splitext(executable) if ext.lower() not in pathext: extlist = pathext for ext in extlist: execname = executable + ext if os.path.isfile(execname): return execname else: for p in paths: f = os.path.join(p, execname) if os.path.isfile(f): return f else: return None class EditWindow(wx.Frame): def __init__(self,parent,title,insfile): # based on a frame, so set up the frame wx.Frame.__init__(self,parent,wx.ID_ANY, title) self.parent = parent self.insfile = insfile self.control = wx.TextCtrl(self, 1, style=wx.TE_MULTILINE) self.CreateStatusBar() # A Statusbar in the bottom of the window filemenu= wx.Menu() filemenu.Append(ID_OPEN, "&Open"," Open a file to edit") filemenu.AppendSeparator() filemenu.Append(ID_SAVE, "&Save"," Save file") filemenu.AppendSeparator() filemenu.Append(ID_EXIT,"E&xit"," Terminate the program") menuBar = wx.MenuBar() menuBar.Append(filemenu,"&File") # Adding the "filemenu" to the MenuBar self.SetMenuBar(menuBar) # Adding the MenuBar to the Frame content. wx.EVT_MENU(self, ID_EXIT, self.OnExit) wx.EVT_MENU(self, ID_OPEN, self.OnOpen) wx.EVT_MENU(self, ID_SAVE, self.OnSave) self.sizer=wx.BoxSizer(wx.VERTICAL) filehandle=open(insfile,'r') self.SetTitle("Editing: "+os.path.basename(insfile)) self.control.SetValue(filehandle.read()) self.SetFocus() filehandle.close() self.sizer.Add(self.control,1,wx.EXPAND) self.SetSizer(self.sizer) self.Bind(wx.EVT_CLOSE, self.OnExit) self.SetClientSize((500, 150)) self.Show(1) self.doiexit = wx.MessageDialog( self, " Exit - Save? \n","Quit", wx.YES_NO) self.dirname = '' def OnExit(self,e): igot = self.doiexit.ShowModal() # Shows it if igot == wx.ID_YES: itcontains = self.control.GetValue() filehandle=open(self.insfile,'w') filehandle.write(itcontains) filehandle.close() self.Destroy() # Closes out this simple application self.parent.Enable() def OnOpen(self,e): dlg = wx.FileDialog(self, "Choose a file", self.dirname, "", "*.*", wx.OPEN) if dlg.ShowModal() == wx.ID_OK: self.filename=dlg.GetFilename() self.dirname=dlg.GetDirectory() filehandle=open(os.path.join(self.dirname, self.filename),'r') self.control.SetValue(filehandle.read()) filehandle.close() self.SetTitle("Editing ... "+self.filename) dlg.Destroy() def OnSave(self,e): # Save away the edited text # Open the file, do an RU sure check for an overwrite! dlg = wx.FileDialog(self, "Choose a file", self.dirname, "", "*.*", \ wx.SAVE | wx.OVERWRITE_PROMPT) if dlg.ShowModal() == wx.ID_OK: # Grab the content to be saved itcontains = self.control.GetValue() # Open the file for write, write, close self.filename=dlg.GetFilename() self.dirname=dlg.GetDirectory() filehandle=open(os.path.join(self.dirname, self.filename),'w') filehandle.write(itcontains) filehandle.close() # Get rid of the dialog to keep things tidy dlg.Destroy() class Main(wx.Frame): def __init__(self, parent, id): wx.Frame.__init__(self, parent, id, 'Charge Flipping Gui', style=wx.STAY_ON_TOP| wx.DEFAULT_FRAME_STYLE ^(wx.MAXIMIZE_BOX | wx.RESIZE_BORDER) ) self.parent = parent self.panel=wx.Panel(self) grid = wx.BoxSizer(wx.HORIZONTAL) vbox = wx.BoxSizer(wx.VERTICAL) bwidth = 110.0*scale bheight = 28.0*scale self.panel.SetFont(userfont) vbox.Add(wx.StaticText(self.panel, -1, 'Small Molecules/Proteins', (10, 100)), 0, wx.TOP | wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL , 10 ) sizer1 = wx.StaticBoxSizer(wx.StaticBox(self.panel, -1, ''), orient=wx.HORIZONTAL) self.small = wx.Button(self.panel, ID_SMALL, 'Small Molecules', (10, 160), size=wx.Size(bwidth, bheight) ) self.small.Bind(wx.EVT_BUTTON , self.HandlePrograms,id=ID_SMALL) sizer1.Add(self.small, 0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.prot = wx.Button(self.panel, ID_PROT, 'Proteins', (10, 160), size=wx.Size(bwidth, bheight) ) self.prot.Bind(wx.EVT_BUTTON , self.HandlePrograms,id=ID_PROT) sizer1.Add(self.prot, 0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) grid.Add(sizer1,0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) vbox.Add(grid, 0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.returnbutton = wx.Button(self.panel, 7, 'Quit', (10, 160), size=wx.Size(bwidth, bheight)) vbox.Add(self.returnbutton, 0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.returnbutton.Bind(wx.EVT_BUTTON , self.OnReturn,id=7) self.returnbutton.SetDefault() self.returnbutton.SetFocus() self.panel.SetSizer(vbox) # grid.Fit(self.panel) self.Bind(wx.EVT_CLOSE, self.OnReturn) self.icon = wx.Icon("progmanager.ico", wx.BITMAP_TYPE_ICO) self.SetIcon(self.icon) w,h = self.panel.GetBestSize() self.SetClientSize((w, h)) self.Centre() self.Show() if find_executable('superflip') == None: print "cannot find superflip" dlg = wx.MessageDialog(None, 'The Superflip executable can not be found in the path. Please install', 'Error', wx.OK | wx.ICON_WARNING) if (dlg.ShowModal() == wx.ID_OK): dlg.Destroy() sys.exit() def HandlePrograms(self, event): # print event.GetId() evid= event.GetId() if event.GetId() == ID_SMALL: frame.Hide() doedingenframe = Doedingensmall(None,-1,'Small molecules') if event.GetId() == ID_PROT: frame.Hide() doedingenframe = Doedingenprot(None,-1,'Proteins') def OnReturn(self, event): self.Destroy() # Close the frame. class Doedingensmall(wx.Frame): def __init__(self,parent,id,title): wx.Frame.__init__(self,parent,wx.ID_ANY, title, style=wx.DEFAULT_FRAME_STYLE ^(wx.MAXIMIZE_BOX | wx.RESIZE_BORDER) ) self.parent = parent basename = "" self.panel = wx.Panel(self) self.panel.SetFont(userfont) # if os.name != 'nt': self.panel.SetFont(wx.Font(8, wx.SWISS, wx.NORMAL, wx.NORMAL, False,'MS Shell Dlg 2')) self.grid = wx.FlexGridSizer(4, 1) sizer1 = wx.StaticBoxSizer(wx.StaticBox(self.panel, -1, 'Small molecule structures'), orient=wx.VERTICAL) hbox1 = wx.BoxSizer(wx.HORIZONTAL) hbox1a = wx.BoxSizer(wx.HORIZONTAL) hbox2 = wx.GridSizer(2,2) hbox4 = wx.BoxSizer(wx.HORIZONTAL) vbox1 = wx.FlexGridSizer(7, 2) vbox2 = wx.FlexGridSizer(7, 3) self.label01 = wx.lib.stattext.GenStaticText(self.panel, 102, "Input file:", wx.Point(120, 150)) hbox1.Add(self.label01, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) self.label01.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.inputfile = wx.TextCtrl(self.panel, 502, "", (180, 150), (scale*150, -1)) hbox1.Add(self.inputfile, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) self.inputfile.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.browse = wx.Button(self.panel, 67, 'Browse', (10, 160), size=wx.Size(scale*75, -1) ) hbox1.Add(self.browse, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) self.editins = wx.Button(self.panel, 68, 'Edit ins', (10, 160), size=wx.Size(scale*75, -1) ) hbox1.Add(self.editins, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.editins.Disable() self.label02l = wx.lib.stattext.GenStaticText(self.panel, 111, "No of trials:", wx.Point(120, 150)) vbox1.Add(self.label02l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label02l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.trials = wx.TextCtrl(self.panel, 511, "1", (180, 150), (scale*150, -1)) vbox1.Add(self.trials, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.trials.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.trials.Disable() self.label03l = wx.lib.stattext.GenStaticText(self.panel, 112, "k_ed:", wx.Point(120, 150)) vbox1.Add(self.label03l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label03l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.ked = wx.TextCtrl(self.panel, 512, "auto", (180, 150), (scale*150, -1)) self.ked.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox1.Add(self.ked, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.ked.Disable() self.label04l = wx.lib.stattext.GenStaticText(self.panel, 113, "Weak:", wx.Point(120, 150)) vbox1.Add(self.label04l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label04l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.weak = wx.TextCtrl(self.panel, 513, "0.20", (180, 150), (scale*150, -1)) vbox1.Add(self.weak, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.weak.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.weak.Disable() self.label05l = wx.lib.stattext.GenStaticText(self.panel, 114, "Maximum cycles:", wx.Point(120, 150)) vbox1.Add(self.label05l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label05l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.maxcycles = wx.TextCtrl(self.panel, 514, "10000", (180, 150), (scale*150, -1)) self.maxcycles.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox1.Add(self.maxcycles, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.maxcycles.Disable() self.label02r = wx.lib.stattext.GenStaticText(self.panel, 115, "Normalize:", wx.Point(120, 150)) vbox2.Add(self.label02r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label02r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.norm_yes=wx.RadioButton(self.panel, 515, 'yes', (10, -1), style=wx.RB_GROUP) self.norm_no=wx.RadioButton(self.panel, 615, 'no', (10, -1)) self.norm_yes.SetValue(True) self.norm_no.Disable() self.norm_yes.Disable() self.norm_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.norm_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.norm_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(self.norm_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label03r = wx.lib.stattext.GenStaticText(self.panel, 116, "Force symmetry:", wx.Point(120, 150)) vbox2.Add(self.label03r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label03r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.forcesymmetry_yes=wx.RadioButton(self.panel, 516, 'yes', (10, -1), style=wx.RB_GROUP) self.forcesymmetry_no=wx.RadioButton(self.panel, 616, 'no', (10, -1)) self.forcesymmetry_no.SetValue(True) self.forcesymmetry_no.Disable() self.forcesymmetry_yes.Disable() self.forcesymmetry_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.forcesymmetry_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.forcesymmetry_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(self.forcesymmetry_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label04r = wx.lib.stattext.GenStaticText(self.panel, 117, "Superposition:", wx.Point(120, 150)) vbox2.Add(self.label04r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label04r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.superposition_yes=wx.RadioButton(self.panel, 517, 'yes', (10, -1), style=wx.RB_GROUP) self.superposition_no=wx.RadioButton(self.panel, 617, 'no', (10, -1)) self.superposition_no.SetValue(True) self.superposition_no.Disable() self.superposition_yes.Disable() self.superposition_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.superposition_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.superposition_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(self.superposition_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label05r = wx.lib.stattext.GenStaticText(self.panel, 118, "Edmacontinue:", wx.Point(120, 150)) vbox2.Add(self.label05r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label05r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) # self.edmacontinue_yes=wx.lib.buttons.GenToggleButton(self.panel, 518, 'yes', (10, -1), style=wx.RB_GROUP) # self.edmacontinue_no=wx.lib.buttons.GenToggleButton(self.panel, 618, 'no', (10, -1)) self.edmacontinue_yes=wx.RadioButton(self.panel, 518, 'yes', (10, -1), style=wx.RB_GROUP) self.edmacontinue_no=wx.RadioButton(self.panel, 618, 'no', (10, -1)) self.edmacontinue_no.SetValue(True) self.edmacontinue_no.Disable() self.edmacontinue_yes.Disable() self.edmacontinue_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.edmacontinue_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.edmacontinue_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(self.edmacontinue_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label06r = wx.lib.stattext.GenStaticText(self.panel, 119, "Pure P1 mode:", wx.Point(120, 150)) vbox2.Add(self.label06r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label06r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.p1mode_yes=wx.RadioButton(self.panel, 519, 'yes', (10, -1), style=wx.RB_GROUP) self.p1mode_no=wx.RadioButton(self.panel, 619, 'no', (10, -1)) self.p1mode_no.SetValue(True) self.p1mode_no.Disable() self.p1mode_yes.Disable() self.p1mode_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.p1mode_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.p1mode_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(self.p1mode_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label07r = wx.lib.stattext.GenStaticText(self.panel, 120, "Clean up:", wx.Point(120, 150)) vbox2.Add(self.label07r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label07r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.cleanup_yes=wx.RadioButton(self.panel, 520, 'yes', (10, -1), style=wx.RB_GROUP) self.cleanup_no=wx.RadioButton(self.panel, 620, 'no', (10, -1)) self.cleanup_yes.SetValue(True) self.cleanup_no.Disable() self.cleanup_yes.Disable() self.cleanup_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.cleanup_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.cleanup_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(self.cleanup_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) hbox1a.Add(vbox1, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) hbox1a.Add(vbox2, 0, wx.LEFT | wx.ALIGN_CENTER_VERTICAL, 5 ) # sizer1.Add(hbox1,0, wx.TOP | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 20) sizer1.Add(hbox1a,0, wx.TOP | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 20) self.grid.Add(sizer1,0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.flipbutton = wx.Button(self.panel, 2, 'Flip', (60, 290)) hbox4.Add(self.flipbutton, 0, wx.TOP | wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 15) self.flipbutton.Disable() self.button6 = wx.Button(self.panel, 9, 'Cancel', (60, 290)) hbox4.Add(self.button6, 0, wx.TOP | wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 15) self.grid.Add(hbox4,0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.panel.SetSizer(self.grid) self.Bind(wx.EVT_BUTTON, self.OnFlip, id=2) self.Bind(wx.EVT_BUTTON, self.OnExit, id=6) self.Bind(wx.EVT_CLOSE, self.OnExit) self.Bind(wx.EVT_BUTTON, self.OnCancel,id=9) self.Bind(wx.EVT_BUTTON, self.OnMercury, id=41) self.Bind(wx.EVT_BUTTON, self.Browse, id=67) self.Bind(wx.EVT_BUTTON, self.Editins, id=68) icon = wx.Icon("progmanager.ico", wx.BITMAP_TYPE_ICO) self.SetIcon(icon) w,h = self.panel.GetBestSize() self.SetClientSize((w, h)) self.Show(True) self.Centre(True) mercury_checked = False mercury_present = False editor_checked = False editor_present = False # self.execu = locals() if find_executable('EDMA') == None: print "cannot find EDMA" dlg = wx.MessageDialog(None, 'The EDMA executable can not be found in the path. Please install', 'Error', wx.OK | wx.ICON_WARNING) if (dlg.ShowModal() == wx.ID_OK): dlg.Destroy() sys.exit() def Hovertext(self,event): if event.GetId() == 102 or event.GetId() == 502: helptxt = wx.ToolTip("Input Shelx type .ins file") helptxt.SetDelay(1) if event.GetId() == 102: self.label01.SetToolTip(helptxt) else: self.inputfile.SetToolTip(helptxt) if event.GetId() == 111 or event.GetId() == 511: helptxt = wx.ToolTip("Number of trials") helptxt.SetDelay(1) if event.GetId() == 111: self.label02l.SetToolTip(helptxt) else: self.trials.SetToolTip(helptxt) if event.GetId() == 112 or event.GetId() == 512: helptxt = wx.ToolTip("Flipping parameter k_ed (auto = automatic choice)") helptxt.SetDelay(1) if event.GetId() == 112: self.label03l.SetToolTip(helptxt) else: self.ked.SetToolTip(helptxt) if event.GetId() == 113 or event.GetId() == 513: helptxt = wx.ToolTip("Fraction reflections considered to be weak") helptxt.SetDelay(1) if event.GetId() == 113: self.label04l.SetToolTip(helptxt) else: self.weak.SetToolTip(helptxt) if event.GetId() == 114 or event.GetId() == 514: helptxt = wx.ToolTip("Maximum number of cycles per run") helptxt.SetDelay(1) if event.GetId() == 114: self.label05l.SetToolTip(helptxt) else: self.maxcycles.SetToolTip(helptxt) if event.GetId() == 115: helptxt = wx.ToolTip("Use local normalizaton of structure factors") helptxt.SetDelay(1) self.label02r.SetToolTip(helptxt) if event.GetId() == 515: helptxt = wx.ToolTip("Use local normalizaton of structure factors") helptxt.SetDelay(1) self.norm_yes.SetToolTip(helptxt) if event.GetId() == 615: helptxt = wx.ToolTip("Use non-normalized structure factors") helptxt.SetDelay(1) self.norm_no.SetToolTip(helptxt) if event.GetId() == 116: helptxt = wx.ToolTip("Use space group symmetry in .ins file") helptxt.SetDelay(1) self.label03r.SetToolTip(helptxt) if event.GetId() == 516: helptxt = wx.ToolTip("Use space group symmetry in .ins file") helptxt.SetDelay(1) self.forcesymmetry_yes.SetToolTip(helptxt) if event.GetId() == 616: helptxt = wx.ToolTip("Auto-determine space group symmetry") helptxt.SetDelay(1) self.forcesymmetry_no.SetToolTip(helptxt) if event.GetId() == 117: helptxt = wx.ToolTip("Use initial minimum superposition map") helptxt.SetDelay(1) self.label04r.SetToolTip(helptxt) if event.GetId() == 517: helptxt = wx.ToolTip("Use initial minimum superposition map") helptxt.SetDelay(1) self.superposition_yes.SetToolTip(helptxt) if event.GetId() == 617: helptxt = wx.ToolTip("Use initial random map") helptxt.SetDelay(1) self.superposition_no.SetToolTip(helptxt) if event.GetId() == 118: helptxt = wx.ToolTip("Analyze density map after non-convergence") helptxt.SetDelay(1) self.label05r.SetToolTip(helptxt) if event.GetId() == 518: helptxt = wx.ToolTip("Analyze density map after non-convergence") helptxt.SetDelay(1) self.edmacontinue_yes.SetToolTip(helptxt) if event.GetId() == 618: helptxt = wx.ToolTip("Do not analyze density map after non-convergence") helptxt.SetDelay(1) self.edmacontinue_no.SetToolTip(helptxt) if event.GetId() == 119: helptxt = wx.ToolTip("Merge reflection according to Laue symmetry") helptxt.SetDelay(1) self.label06r.SetToolTip(helptxt) if event.GetId() == 519: helptxt = wx.ToolTip("Do not merge reflection according to Laue symmetry") helptxt.SetDelay(1) self.p1mode_yes.SetToolTip(helptxt) if event.GetId() == 619: helptxt = wx.ToolTip("Merge reflection according to Laue symmetry") helptxt.SetDelay(1) self.p1mode_no.SetToolTip(helptxt) if event.GetId() == 120: helptxt = wx.ToolTip("Delete intermediate files after flip run") helptxt.SetDelay(1) self.label07r.SetToolTip(helptxt) if event.GetId() == 520: helptxt = wx.ToolTip("Delete intermediate files after flip run") helptxt.SetDelay(1) self.cleanup_yes.SetToolTip(helptxt) if event.GetId() == 620: helptxt = wx.ToolTip("Do not delete intermediate files after flip run") helptxt.SetDelay(1) self.cleanup_no.SetToolTip(helptxt) event.Skip() def Editins(self,event): view = EditWindow(self, "Edit .ins file",os.path.join(self.dirname, self.filename)) self.Disable() def OnFlip(self,event): self.change_to_structure_directory() args = ["guirun",self.filename] if self.superposition_yes.GetValue(): args.append("superposition=yes") else: args.append("superposition=no") if self.norm_no.GetValue(): args.append("normalize=no") else: args.append("normalize=yes") if self.cleanup_no.GetValue(): args.append("cleanup=no") else: args.append("cleanup=yes") if self.edmacontinue_yes.GetValue(): args.append("edmacontinue=yes") else: args.append("edmacontinue=no") if self.p1mode_yes.GetValue(): args.append("p1=yes") else: args.append("p1=no") if self.forcesymmetry_yes.GetValue(): args.append("forcesymmetry=yes") else: args.append("forcesymmetry=no") try: args.append("ked=%s" % float(self.ked.GetValue()) ) except: args.append("ked=auto") try: args.append("weak=%s" % float(self.weak.GetValue()) ) except: args.append("weak=0.2" % float(self.weak.GetValue()) ) try: args.append("maxcycl=%s" % int(self.maxcycles.GetValue()) ) except: args.append("maxcycl=10000" % int(self.maxcycles.GetValue()) ) try: args.append("trial=%s" % int(self.trials.GetValue()) ) except: args.append("trial=1" % int(self.trials.GetValue()) ) if os.path.isfile(self.filename.replace('.ins','.res')): os.remove(self.filename.replace('.ins','.res')) self.Hide() flipsmall.flip(args) self.Show() if os.path.isfile(self.filename.replace('.ins','.res')): dlg = wx.MessageDialog(self, 'Visualize solved structure in Mercury?', 'Question', wx.YES_NO | wx.YES_DEFAULT | wx.ICON_QUESTION) if (dlg.ShowModal() == wx.ID_YES): dlg.Destroy() self.OnMercury() os.chdir(self.current_directory) return def Browse(self,event): global lastdirectory # lastdirectory = "y:/exterieur/ecryst/ecryst119" dlg = wx.FileDialog(None, "Choose the name of the .ins file.",lastdirectory , wildcard = "Shelx type .ins file (*.ins)|*.ins|" "All files (*.*)|*.*", style=wx.STAY_ON_TOP) choice = dlg.ShowModal() dlg.Destroy() if choice == wx.ID_OK: self.filename=dlg.GetFilename() self.inputfile.SetValue(self.filename) self.dirname=dlg.GetDirectory() lastdirectory = self.dirname if os.path.splitext(self.filename)[1] != '.ins': dlg = wx.MessageDialog(None, 'The selected file has not the extension .ins. Try again', 'Error', wx.OK | wx.ICON_WARNING) choice = dlg.ShowModal() dlg.Destroy() return self.maxcycles.Enable() self.ked.Enable() self.weak.Enable() self.trials.Enable() self.norm_no.Enable() self.norm_yes.Enable() self.superposition_no.Enable() self.superposition_yes.Enable() self.edmacontinue_no.Enable() self.edmacontinue_yes.Enable() self.p1mode_no.Enable() self.p1mode_yes.Enable() self.cleanup_no.Enable() self.cleanup_yes.Enable() self.forcesymmetry_no.Enable() self.forcesymmetry_yes.Enable() self.editins.Enable() self.flipbutton.Enable() def change_to_structure_directory(self): self.current_directory = os.getcwd() print "change to: %s" % self.dirname os.chdir(self.dirname) return def OnMercury(self): mercuryname = 'mercury' if os.name != 'nt': self.checkexec('mercury',mercuryname) try: resname = self.filename.replace('.ins','.res') subprocess.Popen(resname,shell=True) except: print 'failure on opening mercury' dlg = wx.MessageDialog(self, 'Mercury is not found in the path. Check your system.', 'Error', wx.OK | wx.ICON_WARNING) dlg.ShowModal() dlg.Destroy() return return def OnCancel(self, event): frame.Show() self.Destroy() # Close the frame. def OnExit(self, event): frame.Show() self.Destroy() # Close the frame. class Doedingenprot(wx.Frame): def __init__(self,parent,id,title): wx.Frame.__init__(self,parent,wx.ID_ANY, title, style=wx.DEFAULT_FRAME_STYLE ^(wx.MAXIMIZE_BOX | wx.RESIZE_BORDER) ) self.parent = parent basename = "" self.panel = wx.Panel(self) self.panel.SetFont(userfont) # if os.name != 'nt': self.panel.SetFont(wx.Font(8, wx.SWISS, wx.NORMAL, wx.NORMAL, False,'MS Shell Dlg 2')) self.grid = wx.FlexGridSizer(4, 1) sizer1 = wx.StaticBoxSizer(wx.StaticBox(self.panel, -1, 'Protein structures'), orient=wx.VERTICAL) hbox1 = wx.BoxSizer(wx.HORIZONTAL) hbox1a = wx.BoxSizer(wx.HORIZONTAL) hbox2a = wx.BoxSizer(wx.HORIZONTAL) hbox2 = wx.GridSizer(2,2) hbox4 = wx.BoxSizer(wx.HORIZONTAL) vbox1 = wx.FlexGridSizer(7, 2) vbox2 = wx.FlexGridSizer(7, 2) hbox5 = wx.BoxSizer(wx.HORIZONTAL) vbox5 = wx.BoxSizer(wx.VERTICAL) self.label01 = wx.lib.stattext.GenStaticText(self.panel, 102, "Input file:", wx.Point(120, 150)) hbox1.Add(self.label01, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) self.label01.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.inputfile = wx.TextCtrl(self.panel, 502, "", (180, 150), (scale*150, -1)) self.inputfile.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) hbox1.Add(self.inputfile, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) self.browse = wx.Button(self.panel, 67, 'Browse', (10, 160), size=wx.Size(scale*75, -1) ) hbox1.Add(self.browse, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) self.prot=wx.RadioButton(self.panel, -1, 'Ab-initio high resolution', (10, -1), style=wx.RB_GROUP) self.sub=wx.RadioButton(self.panel, -1, 'Substructure medium resolution', (10, -1)) self.prot.SetValue(True) self.prot.Disable() self.sub.Disable() hbox2a.Add(self.prot, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) hbox2a.Add(self.sub, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label02l = wx.lib.stattext.GenStaticText(self.panel, 111, "Generic name", wx.Point(120, 150)) vbox1.Add(self.label02l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label02l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.name = wx.TextCtrl(self.panel, 511, "fliprot", (180, 150), (scale*150, -1)) self.name.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox1.Add(self.name, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.name.Disable() self.label03l = wx.lib.stattext.GenStaticText(self.panel, 112, "k_ed:", wx.Point(120, 150)) vbox1.Add(self.label03l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label03l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.ked = wx.TextCtrl(self.panel, 512, "1.3", (180, 150), (scale*150, -1)) vbox1.Add(self.ked, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.ked.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.ked.Disable() self.label04l = wx.lib.stattext.GenStaticText(self.panel, 113, "Weak:", wx.Point(120, 150)) vbox1.Add(self.label04l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label04l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.weak = wx.TextCtrl(self.panel, 513, "", (180, 150), (scale*150, -1)) self.weak.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox1.Add(self.weak, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.weak.Disable() self.label05l = wx.lib.stattext.GenStaticText(self.panel, 114, "Number of trials:", wx.Point(120, 150)) vbox1.Add(self.label05l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label05l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.trials = wx.TextCtrl(self.panel, 514, "1", (180, 150), (scale*150, -1)) self.trials.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox1.Add(self.trials, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.trials.Disable() self.label06l = wx.lib.stattext.GenStaticText(self.panel, 115, "Maximum cycles:", wx.Point(120, 150)) vbox1.Add(self.label06l, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label06l.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.maxcycles = wx.TextCtrl(self.panel, 515, "10000", (180, 150), (scale*150, -1)) self.maxcycles.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox1.Add(self.maxcycles, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.maxcycles.Disable() self.label01r = wx.lib.stattext.GenStaticText(self.panel, 116, "Dmin (A):", wx.Point(120, 150)) vbox2.Add(self.label01r, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label01r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.dmin = wx.TextCtrl(self.panel, 516, "", (180, 150), (scale*150, -1)) self.dmin.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.dmin, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.dmin.Disable() self.label02r = wx.lib.stattext.GenStaticText(self.panel, 117, "Convergence:", wx.Point(120, 150)) vbox2.Add(self.label02r, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label02r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.converg = wx.TextCtrl(self.panel, -1, "", (180, 150), (scale*150, -1)) vbox2.Add(self.converg, 517, wx.ALIGN_CENTER_VERTICAL, 1 ) self.converg.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.converg.Disable() self.label03r = wx.lib.stattext.GenStaticText(self.panel, 118, "Fprot label:", wx.Point(120, 150)) vbox2.Add(self.label03r, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label03r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.fprot = wx.TextCtrl(self.panel, 518, "", (180, 150), (scale*150, -1)) self.fprot.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.fprot, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.fprot.Disable() self.label04r = wx.lib.stattext.GenStaticText(self.panel, 119, "Fsub label:", wx.Point(120, 150)) vbox2.Add(self.label04r, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label04r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.fsub = wx.TextCtrl(self.panel, 519, "", (180, 150), (scale*150, -1)) self.fsub.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.fsub, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.fsub.Disable() self.label05r = wx.lib.stattext.GenStaticText(self.panel, 120, "Space group:", wx.Point(120, 150)) vbox2.Add(self.label05r, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.label05r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.spgr = wx.TextCtrl(self.panel, 520, "auto", (180, 150), (scale*150, -1)) self.spgr.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) vbox2.Add(self.spgr, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) self.spgr.Disable() self.label06r = wx.lib.stattext.GenStaticText(self.panel, 121, "Normalize:", wx.Point(120, 150)) vbox2.Add(self.label06r, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) self.label06r.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.norm_yes=wx.RadioButton(self.panel, 521, 'yes', (10, -1), style=wx.RB_GROUP) self.norm_no=wx.RadioButton(self.panel, 621, 'no', (10, -1)) self.norm_yes.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.norm_no.Bind(wx.EVT_ENTER_WINDOW, self.Hovertext) self.norm_yes.SetValue(True) self.norm_no.Disable() self.norm_yes.Disable() hbox5.Add(self.norm_yes, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) hbox5.Add(self.norm_no, 0, wx.BOTTOM | wx.TOP | wx.ALIGN_CENTER_VERTICAL, 1 ) vbox2.Add(hbox5, 0, wx.ALIGN_CENTER_VERTICAL, 1 ) hbox1a.Add(vbox1, 0, wx.RIGHT | wx.ALIGN_CENTER_VERTICAL, 5 ) hbox1a.Add(vbox2, 0, wx.LEFT | wx.ALIGN_CENTER_VERTICAL, 5 ) # sizer1.Add(hbox1,0, wx.TOP | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 20) sizer1.Add(hbox2a,0, wx.TOP | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 20) sizer1.Add(hbox1a,0, wx.TOP | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 20) self.grid.Add(sizer1,0, wx.ALL | wx.LEFT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.flipbutton = wx.Button(self.panel, 2, 'Flip', (60, 290)) hbox4.Add(self.flipbutton, 0, wx.TOP | wx.BOTTOM | wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 15) self.flipbutton.Disable() self.button6 = wx.Button(self.panel, 9, 'Cancel', (60, 290)) hbox4.Add(self.button6, 0, wx.TOP | wx.BOTTOM | wx.LEFT | wx.RIGHT | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 15) self.grid.Add(hbox4,0, wx.ALL | wx.ALIGN_CENTER_VERTICAL | wx.ALIGN_CENTER_HORIZONTAL, 10 ) self.panel.SetSizer(self.grid) self.Bind(wx.EVT_BUTTON, self.OnFlip, id=2) self.Bind(wx.EVT_BUTTON, self.OnExit, id=6) self.Bind(wx.EVT_CLOSE, self.OnExit) self.Bind(wx.EVT_BUTTON, self.OnCancel,id=9) self.Bind(wx.EVT_BUTTON, self.Browse, id=67) icon = wx.Icon("progmanager.ico", wx.BITMAP_TYPE_ICO) self.SetIcon(icon) w,h = self.panel.GetBestSize() self.SetClientSize((w, h)) self.Show(True) self.Centre(True) def Hovertext(self,event): if event.GetId() == 102 or event.GetId() == 502: helptxt = wx.ToolTip("Input file: .mfm, .cif, .ent, .sca, .sf") helptxt.SetDelay(1) if event.GetId() == 102: self.label01.SetToolTip(helptxt) else: self.inputfile.SetToolTip(helptxt) if event.GetId() == 111 or event.GetId() == 511: helptxt = wx.ToolTip("Base name for output files") helptxt.SetDelay(1) if event.GetId() == 111: self.label02l.SetToolTip(helptxt) else: self.name.SetToolTip(helptxt) if event.GetId() == 112 or event.GetId() == 512: helptxt = wx.ToolTip("Flipping parameter k_ed") helptxt.SetDelay(1) if event.GetId() == 112: self.label03l.SetToolTip(helptxt) else: self.ked.SetToolTip(helptxt) if event.GetId() == 113 or event.GetId() == 513: helptxt = wx.ToolTip("Fraction reflections considered to be weak") helptxt.SetDelay(1) if event.GetId() == 113: self.label04l.SetToolTip(helptxt) else: self.weak.SetToolTip(helptxt) if event.GetId() == 114 or event.GetId() == 514: helptxt = wx.ToolTip("Number of trials") helptxt.SetDelay(1) if event.GetId() == 114: self.label05l.SetToolTip(helptxt) else: self.trials.SetToolTip(helptxt) if event.GetId() == 115 or event.GetId() == 515: helptxt = wx.ToolTip("Maximum number of cycles per run") helptxt.SetDelay(1) if event.GetId() == 115: self.label06l.SetToolTip(helptxt) else: self.maxcycles.SetToolTip(helptxt) if event.GetId() == 116 or event.GetId() == 516: helptxt = wx.ToolTip("Minimum resolution in Angstrom (default all reflections)") helptxt.SetDelay(1) if event.GetId() == 116: self.label01r.SetToolTip(helptxt) else: self.dmin.SetToolTip(helptxt) if event.GetId() == 117 or event.GetId() == 517: helptxt = wx.ToolTip("Convergence criterion (peakiness)") helptxt.SetDelay(1) if event.GetId() == 117: self.label02r.SetToolTip(helptxt) else: self.dmin.SetToolTip(helptxt) if event.GetId() == 118 or event.GetId() == 518: helptxt = wx.ToolTip("MTZ label assignement for amplitude (no default)") helptxt.SetDelay(1) if event.GetId() == 118: self.label03r.SetToolTip(helptxt) else: self.fprot.SetToolTip(helptxt) if event.GetId() == 119 or event.GetId() == 519: helptxt = wx.ToolTip("MTZ label assignement for substructure signal (no default)") helptxt.SetDelay(1) if event.GetId() == 119: self.label04r.SetToolTip(helptxt) else: self.fsub.SetToolTip(helptxt) if event.GetId() == 120 or event.GetId() == 520: helptxt = wx.ToolTip("Space group number (read from mtz file)") helptxt.SetDelay(1) if event.GetId() == 120: self.label05r.SetToolTip(helptxt) else: self.spgr.SetToolTip(helptxt) if event.GetId() == 121 or event.GetId() == 521 or event.GetId() == 621: if event.GetId() == 121: helptxt = wx.ToolTip("Locally normalize structure factors") helptxt.SetDelay(1) self.label06r.SetToolTip(helptxt) elif event.GetId() == 521: helptxt = wx.ToolTip("Locally normalize structure factors") helptxt.SetDelay(1) self.norm_yes.SetToolTip(helptxt) else: helptxt = wx.ToolTip("Do not locally normalize structure factors") helptxt.SetDelay(1) self.norm_no.SetToolTip(helptxt) def OnFlip(self,event): self.change_to_structure_directory() args = ["guirun",self.filename] if self.norm_no.GetValue(): args.append("normalize=no") else: args.append("normalize=yes") if self.name.GetValue() != "": args.append("name=%s" % self.name.GetValue()) if self.ked.GetValue() != "": args.append("ked=%s" % self.ked.GetValue()) else: args.append("ked=1.3" % self.ked.GetValue()) if self.weak.GetValue() != "": args.append("weak=%s" % self.weak.GetValue()) if self.dmin.GetValue() != "": args.append("dmin=%s" % self.dmin.GetValue()) if self.converg.GetValue() != "": args.append("converg=%s" % self.converg.GetValue()) if self.fprot.GetValue() != "": args.append("Fprot=%s" % self.fprot.GetValue()) if self.fsub.GetValue() != "": args.append("Fsub=%s" % self.fsub.GetValue()) if self.spgr.GetValue() != "auto" and self.spgr.GetValue() != "": args.append("SG=%s" % self.spgr.GetValue()) try: args.append("maxcycl=%s" % int(self.maxcycles.GetValue()) ) except: args.append("maxcycl=10000") try: args.append("repeat=%s" % int(self.trials.GetValue()) ) except: args.append("repeat=1" ) # print "arguments passed" # print args self.Hide() fliprotsub5.flip(args) self.Show() os.chdir(self.current_directory) return def Browse(self,event): global lastdirectory mtz=False dlg = wx.FileDialog(None, "Choose the name of the structure factor file.",lastdirectory , wildcard="Structure factor file (*.mtz; *.cif; *.ent; *.sca; *.sf)|*.mtz;*.cif; *.ent; *.sca; *.sf|" "All files (*.*)|*.*", style=wx.STAY_ON_TOP) choice = dlg.ShowModal() dlg.Destroy() if choice == wx.ID_OK: self.filename=dlg.GetFilename() self.inputfile.SetValue(self.filename) self.dirname=dlg.GetDirectory() lastdirectory = self.dirname print os.path.splitext(self.filename)[1] if os.path.splitext(self.filename)[1] != '.mtz' and os.path.splitext(self.filename)[1] != '.sca' and os.path.splitext(self.filename)[1] != '.cif' and os.path.splitext(self.filename)[1] != '.ent' and os.path.splitext(self.filename)[1] != '.sf': dlg = wx.MessageDialog(None, 'The selected file is not a legal protein reflection file. Try again', 'Error', wx.OK | wx.ICON_WARNING) choice = dlg.ShowModal() dlg.Destroy() return if os.path.splitext(self.filename)[1] == '.mtz': dlg = wx.MessageDialog(None, 'Is the file for high resolution phasing (YES) or substructure phasing (NO)?', 'Question', wx.YES_NO | wx.ICON_WARNING) choice = dlg.ShowModal() mtz = True if choice == wx.ID_NO: self.sub.SetValue(True) else: self.prot.SetValue(True) dlg.Destroy() if os.path.splitext(self.filename)[1] == '.sca': self.sub.SetValue(True) if os.path.splitext(self.filename)[1] == '.cif' or os.path.splitext(self.filename)[1] == '.ent' or os.path.splitext(self.filename)[1] == '.sf': self.prot.SetValue(True) self.name.Enable() self.maxcycles.Enable() self.ked.Enable() self.weak.Enable() self.trials.Enable() self.norm_no.Enable() self.norm_yes.Enable() self.converg.Enable() self.dmin.Enable() self.spgr.Enable() if mtz: self.spgr.SetValue("auto") if self.prot.GetValue(): self.converg.SetValue("7.0") self.dmin.SetValue("0.8") self.weak.SetValue("0.20") else: self.converg.SetValue("3.0") self.dmin.SetValue("2.0") self.weak.SetValue("0.30") self.maxcycles.SetValue("5000") self.name.SetValue("flipsub") if os.path.splitext(self.filename)[1] != '.cif' and self.prot.GetValue(): self.fprot.Enable() if self.sub.GetValue(): self.fsub.Enable() self.flipbutton.Enable() def change_to_structure_directory(self): self.current_directory = os.getcwd() print "change to: %s" % self.dirname os.chdir(self.dirname) return def OnCancel(self, event): frame.Show() self.Destroy() # Close the frame. def OnExit(self, event): print "exit" frame.Show() self.Destroy() # Close the frame. def choosefont(): global userfont,scale,ftsize Dw, Dh = wx.DisplaySize() Dw_mm, Dh_mm = wx.DisplaySizeMM() Dw_i = Dw_mm / 25.4 Dh_i = Dh_mm / 25.4 ppi = Dw /Dw_i userfont=wx.SystemSettings_GetFont(wx.SYS_DEFAULT_GUI_FONT) systemfontsize = userfont.GetPointSize() scale = ppi/100.0 ftsize = int(round(scale*10.0,0)) scale = float(ftsize)/float(systemfontsize) userfont.SetPointSize(ftsize) # print " ftsize %s; scale %s" % (ftsize,scale) return global frame global lastdirectory lastdirectory = "" app = wx.App(0) choosefont() frame = Main(None, -1) app.MainLoop()