""" This module provide GUI for the neutron scattering length density calculator @author: Gervaise B. Alina """ import wx import sys from sans.guiframe.utils import format_number, check_float from sans.guicomm.events import StatusEvent from sans.calculator.sld_calculator import SldCalculator _BOX_WIDTH = 76 _STATICBOX_WIDTH = 350 _SCALE = 1e-6 #SLD panel size if sys.platform.count("win32")>0: _STATICBOX_WIDTH = 350 PANEL_SIZE = 400 FONT_VARIANT = 0 else: _STATICBOX_WIDTH = 380 PANEL_SIZE = 430 FONT_VARIANT = 1 class SldPanel(wx.Panel): """ Provides the SLD calculator GUI. """ ## Internal nickname for the window, used by the AUI manager window_name = "SLD Calculator" ## Name to appear on the window title bar window_caption = "SLD Calculator" ## Flag to tell the AUI manager to put this panel in the center pane CENTER_PANE = True def __init__(self, parent,base=None, id = -1): wx.Panel.__init__(self, parent, id = id) #Font size self.SetWindowVariant(variant=FONT_VARIANT) # Object that receive status event self.base = base self.calculator = SldCalculator() self.wavelength = self.calculator.wavelength self._do_layout() self.SetAutoLayout(True) self.Layout() def _do_layout(self): """ Draw window content """ unit_a = '[A]' unit_density = '[g/cm^(3)]' unit_sld = '[1/A^(2)]' unit_cm1 ='[1/cm]' unit_cm ='[cm]' sizer_input = wx.GridBagSizer(5,5) sizer_output = wx.GridBagSizer(5,5) sizer_button = wx.BoxSizer(wx.HORIZONTAL) sizer1 = wx.BoxSizer(wx.HORIZONTAL) sizer2 = wx.BoxSizer(wx.HORIZONTAL) sizer3 = wx.BoxSizer(wx.HORIZONTAL) #---------inputs---------------- inputbox = wx.StaticBox(self, -1, "Input") boxsizer1 = wx.StaticBoxSizer(inputbox, wx.VERTICAL) boxsizer1.SetMinSize((_STATICBOX_WIDTH,-1)) compound_txt = wx.StaticText(self, -1, 'Compound ') self.compound_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) density_txt = wx.StaticText(self, -1, 'Density ') self.density_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) unit_density_txt = wx.StaticText(self, -1, unit_density) wavelength_txt = wx.StaticText(self, -1, 'Wavelength ') self.wavelength_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.wavelength_ctl.SetValue(str(self.wavelength)) unit_a_txt = wx.StaticText(self, -1, unit_a) iy = 0 ix = 0 sizer_input.Add(compound_txt,(iy, ix),(1,1),\ wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix +=1 sizer_input.Add(self.compound_ctl,(iy, ix),(1,1),\ wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_input.Add(density_txt,(iy, ix),(1,1),\ wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix += 1 sizer_input.Add(self.density_ctl, (iy, ix), (1,1),\ wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=1 sizer_input.Add(unit_density_txt,(iy, ix),(1,1),\ wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_input.Add(wavelength_txt, (iy, ix),(1,1),\ wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix += 1 sizer_input.Add(self.wavelength_ctl,(iy, ix),(1,1),\ wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 1 sizer_input.Add(unit_a_txt,(iy, ix),(1,1),\ wx.EXPAND|wx.ADJUST_MINSIZE, 0) boxsizer1.Add( sizer_input ) sizer1.Add(boxsizer1,0, wx.EXPAND | wx.ALL, 10) #---------Outputs sizer-------- outputbox = wx.StaticBox(self, -1, "Output") boxsizer2 = wx.StaticBoxSizer(outputbox, wx.VERTICAL) boxsizer2.SetMinSize((_STATICBOX_WIDTH,-1)) i_complex = '+ i' neutron_sld_txt = wx.StaticText(self, -1, 'Neutron SLD') self.neutron_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.neutron_sld_reel_ctl.SetEditable(False) self.neutron_sld_reel_ctl.SetToolTipString("Neutron SLD real.") self.neutron_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.neutron_sld_im_ctl.SetEditable(False) self.neutron_sld_im_ctl.SetToolTipString("Neutron SLD imaginary.") neutron_sld_units_txt = wx.StaticText(self, -1, unit_sld) cu_ka_sld_txt = wx.StaticText(self, -1, 'Cu Ka SLD') self.cu_ka_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.cu_ka_sld_reel_ctl.SetEditable(False) self.cu_ka_sld_reel_ctl.SetToolTipString("Cu Ka SLD real.") self.cu_ka_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.cu_ka_sld_im_ctl.SetEditable(False) self.cu_ka_sld_im_ctl.SetToolTipString("Cu Ka SLD imaginary.") cu_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld) mo_ka_sld_txt = wx.StaticText(self, -1, 'Mo Ka SLD') self.mo_ka_sld_reel_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.mo_ka_sld_reel_ctl.SetEditable(False) self.mo_ka_sld_reel_ctl.SetToolTipString("Mo Ka SLD real.") self.mo_ka_sld_im_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.mo_ka_sld_im_ctl.SetEditable(False) self.mo_ka_sld_im_ctl.SetToolTipString("Mo Ka SLD imaginary.") mo_ka_sld_units_txt = wx.StaticText(self, -1, unit_sld) neutron_inc_txt = wx.StaticText(self, -1, 'Neutron Inc. Xs') self.neutron_inc_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.neutron_inc_ctl.SetEditable(False) self.neutron_inc_ctl.SetToolTipString("Neutron Inc. Xs") neutron_inc_units_txt = wx.StaticText(self, -1, unit_cm1) neutron_inc_txt.Hide() self.neutron_inc_ctl.Hide() neutron_inc_units_txt.Hide() neutron_abs_txt = wx.StaticText(self, -1, 'Neutron Abs. Xs') self.neutron_abs_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.neutron_abs_ctl.SetEditable(False) self.neutron_abs_ctl.SetToolTipString("Neutron Abs. Xs") neutron_abs_units_txt = wx.StaticText(self, -1, unit_cm1) neutron_abs_txt.Hide() self.neutron_abs_ctl.Hide() neutron_abs_units_txt.Hide() neutron_length_txt = wx.StaticText(self, -1, 'Neutron 1/e length') self.neutron_length_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH,-1)) self.neutron_length_ctl.SetEditable(False) self.neutron_length_ctl.SetToolTipString("Neutron 1/e length") neutron_length_units_txt = wx.StaticText(self, -1, unit_cm) neutron_length_txt.Hide() self.neutron_length_ctl.Hide() neutron_length_units_txt.Hide() iy = 0 ix = 0 sizer_output.Add(neutron_sld_txt,(iy, ix),(1,1), wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix += 1 sizer_output.Add(self.neutron_sld_reel_ctl,(iy, ix),(1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 1 sizer_output.Add(wx.StaticText(self, -1, i_complex) ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=1 sizer_output.Add(self.neutron_sld_im_ctl ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=1 sizer_output.Add(neutron_sld_units_txt ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_output.Add(cu_ka_sld_txt,(iy, ix),(1,1), wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix +=1 sizer_output.Add(self.cu_ka_sld_reel_ctl,(iy, ix),(1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=1 sizer_output.Add(wx.StaticText(self, -1, i_complex) ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 1 sizer_output.Add(self.cu_ka_sld_im_ctl ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 1 sizer_output.Add(cu_ka_sld_units_txt ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_output.Add(mo_ka_sld_txt,(iy, ix),(1,1), wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix +=1 sizer_output.Add(self.mo_ka_sld_reel_ctl,(iy, ix),(1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=1 sizer_output.Add(wx.StaticText(self, -1, i_complex) ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 1 sizer_output.Add(self.mo_ka_sld_im_ctl ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=1 sizer_output.Add(mo_ka_sld_units_txt ,(iy, ix),(1,1),wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_output.Add(neutron_inc_txt,(iy, ix),(1,1), wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix += 1 sizer_output.Add(self.neutron_inc_ctl,(iy, ix),(1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 2 sizer_output.Add(neutron_inc_units_txt,(iy, ix),(1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_output.Add(neutron_abs_txt, (iy, ix), (1,1), wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix += 1 sizer_output.Add(self.neutron_abs_ctl, (iy, ix), (1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix +=2 sizer_output.Add(neutron_abs_units_txt, (iy, ix), (1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) iy += 1 ix = 0 sizer_output.Add(neutron_length_txt, (iy, ix), (1,1), wx.LEFT|wx.EXPAND|wx.ADJUST_MINSIZE, 15) ix +=1 sizer_output.Add(self.neutron_length_ctl, (iy, ix), (1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) ix += 2 sizer_output.Add(neutron_length_units_txt, (iy, ix), (1,1), wx.EXPAND|wx.ADJUST_MINSIZE, 0) boxsizer2.Add( sizer_output ) sizer2.Add(boxsizer2,0, wx.EXPAND|wx.ALL, 10) #-----Button sizer------------ id = wx.NewId() button_calculate = wx.Button(self, id, "Calculate") button_calculate.SetToolTipString("Calculate SLD.") self.Bind(wx.EVT_BUTTON, self.calculateSld, id = id) sizer_button.Add((250, 20), 1, wx.EXPAND|wx.ADJUST_MINSIZE, 0) sizer_button.Add(button_calculate, 0, wx.RIGHT|wx.ADJUST_MINSIZE,20) sizer3.Add(sizer_button) #---------layout---------------- vbox = wx.BoxSizer(wx.VERTICAL) vbox.Add(sizer1) vbox.Add(sizer2) vbox.Add(sizer3) vbox.Fit(self) self.SetSizer(vbox) def check_inputs(self): """Check validity user inputs""" flag = True if check_float(self.density_ctl): self.density = float(self.density_ctl.GetValue()) else: flag = False raise ValueError,"Error for Density value :expect float" self.wavelength = self.wavelength_ctl.GetValue() if self.wavelength.lstrip().rstrip() == "": self.wavelength = self.calculator.wavelength else: if check_float(self.wavelength_ctl): self.wavelength = float(self.wavelength) else: flag = False raise ValueError,"Error for wavelenth value :expect float" self.formulata_text = self.compound_ctl.GetValue().lstrip().rstrip() if self.formulata_text != "": self.compound_ctl.SetBackgroundColour(wx.WHITE) self.compound_ctl.Refresh() else: self.compound_ctl.SetBackgroundColour("pink") self.compound_ctl.Refresh() flag = False raise ValueError, "Enter a formula" return flag def calculateSld(self, event): """ Calculate the neutron scattering density length of a molecule """ try: #Check validity user inputs if self.check_inputs(): #get ready to compute try: self.calculator.set_value(self.formulata_text, self.density, self.wavelength) except: if self.base is not None: msg = "SLD Calculator: %s" %(sys.exc_value) wx.PostEvent(self.base, StatusEvent(status=msg)) else: raise return # Compute the Cu SLD Cu_reel, Cu_im = self.calculator.calculate_xray_sld( "Cu") self.cu_ka_sld_reel_ctl.SetValue(format_number(Cu_reel *_SCALE)) self.cu_ka_sld_im_ctl.SetValue(format_number(Cu_im * _SCALE)) # Compute the Mo SLD Mo_reel, Mo_im = self.calculator.calculate_xray_sld( "Mo") self.mo_ka_sld_reel_ctl.SetValue(format_number(Mo_reel *_SCALE)) self.mo_ka_sld_im_ctl.SetValue(format_number(Mo_im * _SCALE)) coh,absorp,inc = self.calculator.calculate_neutron_sld() im = self.calculator.calculate_coherence_im() length = self.calculator.calculate_length() # Neutron SLD self.neutron_sld_reel_ctl.SetValue(format_number(coh * _SCALE)) self.neutron_sld_im_ctl.SetValue(format_number(im * _SCALE)) self.neutron_inc_ctl.SetValue(format_number(inc)) self.neutron_abs_ctl.SetValue(format_number(absorp)) # Neutron length self.neutron_length_ctl.SetValue(format_number(length)) # display wavelength self.wavelength_ctl.SetValue(str(self.wavelength)) except: if self.base is not None: msg = "SLD Calculator: %s"%(sys.exc_value) wx.PostEvent(self.base, StatusEvent(status=msg)) else: raise return class SldWindow(wx.Frame): def __init__(self, parent=None, id=1, title="SLD Calculator",base=None): wx.Frame.__init__(self, parent, id, title, size=( PANEL_SIZE, PANEL_SIZE)) self.panel = SldPanel(self, base=base) self.Centre() self.Show(True) class ViewApp(wx.App): def OnInit(self): frame = SldWindow(None, -1, 'SLD Calculator') frame.Show(True) self.SetTopWindow(frame) return True if __name__ == "__main__": app = ViewApp(0) app.MainLoop()