""" This module provide GUI for the neutron scattering length density calculator """ import wx import math import sys from sans.guiframe.utils import format_number from sans.guiframe.utils import check_float from sans.guicomm.events import StatusEvent # the calculator default value for wavelength is 6 #import periodictable from periodictable import formula from periodictable.xsf import xray_energy from periodictable.xsf import xray_sld_from_atoms #rom periodictable.constants import avogadro_number from periodictable.nsf import neutron_scattering WAVELENGTH = 6.0 _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 = 410 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, *args, **kwds): """ """ wx.Panel.__init__(self, parent, *args, **kwds) #Font size self.SetWindowVariant(variant=FONT_VARIANT) # Object that receive status event self.base = base self.wavelength = WAVELENGTH #layout attribute self.compound_ctl = None self.density_ctl = None self.wavelength_ctl = None self.neutron_sld_real_ctl = None self.neutron_sld_im_ctl = None self.mo_ka_sld_real_ctl = None self.mo_ka_sld_im_ctl = None self.cu_ka_sld_real_ctl = None self.cu_ka_sld_im_ctl = None self.neutron_abs_ctl = None self.neutron_inc_ctl = None self.neutron_length_ctl = None self.button_calculate = None #Draw the panel 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_real_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) self.neutron_sld_real_ctl.SetEditable(False) self.neutron_sld_real_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_real_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) self.cu_ka_sld_real_ctl.SetEditable(False) self.cu_ka_sld_real_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_real_ctl = wx.TextCtrl(self, -1, size=(_BOX_WIDTH, -1)) self.mo_ka_sld_real_ctl.SetEditable(False) self.mo_ka_sld_real_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_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_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) 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_real_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_real_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_real_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() self.button_calculate = wx.Button(self, id, "Calculate") self.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(self.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 calculate_xray_sld(self, element): """ Get an element and compute the corresponding SLD for a given formula :param element: elements a string of existing atom """ myformula = formula(str(element)) if len(myformula.atoms) != 1: return element = myformula.atoms.keys()[0] energy = xray_energy(element.K_alpha) self.sld_formula = formula(str(user_formula), density=self.density) atom = self.sld_formula.atoms return xray_sld_from_atoms(atom, density=self.density, energy= energy) def check_inputs(self): """Check validity user inputs""" flag = True msg = "" if check_float(self.density_ctl): self.density = float(self.density_ctl.GetValue()) else: flag = False msg += "Error for Density value :expect float" self.wavelength = self.wavelength_ctl.GetValue() if self.wavelength.lstrip().rstrip() == "": self.wavelength = WAVELENGTH self.wavelength_ctl.SetValue(str(WAVELENGTH)) self.wavelength_ctl.SetBackgroundColour(wx.WHITE) self.wavelength_ctl.Refresh() msg += "Default value for wavelength is 6.0" else: if check_float(self.wavelength_ctl): self.wavelength = float(self.wavelength) else: flag = False msg += "Error for wavelength value :expect float" self.compound = self.compound_ctl.GetValue().lstrip().rstrip() if self.compound != "": try : formula(self.compound) self.compound_ctl.SetBackgroundColour(wx.WHITE) self.compound_ctl.Refresh() except: self.compound_ctl.SetBackgroundColour("pink") self.compound_ctl.Refresh() flag = False msg += "Enter correct formula" else: self.compound_ctl.SetBackgroundColour("pink") self.compound_ctl.Refresh() flag = False msg += "Enter a formula" return flag, msg def calculate_sld_helper(self, element, density, molecule_formula): """ Get an element and compute the corresponding SLD for a given formula :param element: elements a string of existing atom """ element_formula = formula(str(element)) if len(element_formula.atoms) != 1: return element = element_formula.atoms.keys()[0] energy = xray_energy(element.K_alpha) atom = molecule_formula.atoms return xray_sld_from_atoms(atom, density=density, energy=energy) def calculateSld(self, event): """ Calculate the neutron scattering density length of a molecule """ self.clear_outputs() try: #Check validity user inputs flag, msg = self.check_inputs() if self.base is not None and msg.lstrip().rstrip() != "": msg = "SLD Calculator: %s" % str(msg) wx.PostEvent(self.base, StatusEvent(status=msg)) if not flag: return #get ready to compute self.sld_formula = formula(self.compound, density=self.density) (sld_real, sld_im, _), (_, absorp, incoh), \ length = neutron_scattering(compound=self.compound, density=self.density, wavelength=self.wavelength) cu_real, cu_im = self.calculate_sld_helper(element="Cu", density=self.density, molecule_formula=self.sld_formula) mo_real, mo_im = self.calculate_sld_helper(element="Mo", density=self.density, molecule_formula=self.sld_formula) # set neutron sld values val = format_number(sld_real * _SCALE) self.neutron_sld_real_ctl.SetValue(val) val = format_number(math.fabs(sld_im) * _SCALE) self.neutron_sld_im_ctl.SetValue(val) # Compute the Cu SLD self.cu_ka_sld_real_ctl.SetValue(format_number(cu_real *_SCALE)) val = format_number(math.fabs(cu_im )* _SCALE) self.cu_ka_sld_im_ctl.SetValue(val) # Compute the Mo SLD self.mo_ka_sld_real_ctl.SetValue(format_number(mo_real *_SCALE)) val = format_number(math.fabs(mo_im)* _SCALE) self.mo_ka_sld_im_ctl.SetValue(val) # set incoherence and absorption self.neutron_inc_ctl.SetValue(format_number(incoh)) 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)) if event is not None: event.Skip() def clear_outputs(self): """ Clear the outputs textctrl """ self.neutron_sld_real_ctl.SetValue("") self.neutron_sld_im_ctl.SetValue("") self.mo_ka_sld_real_ctl.SetValue("") self.mo_ka_sld_im_ctl.SetValue("") self.cu_ka_sld_real_ctl.SetValue("") self.cu_ka_sld_im_ctl.SetValue("") self.neutron_abs_ctl.SetValue("") self.neutron_inc_ctl.SetValue("") self.neutron_length_ctl.SetValue("") class SldWindow(wx.Frame): """ """ def __init__(self, parent=None, title="SLD Calculator", base=None, size=(PANEL_SIZE, PANEL_SIZE), *args, **kwds): """ """ kwds['title'] = title kwds['size'] = size wx.Frame.__init__(self, parent, *args, **kwds) """ """ self.panel = SldPanel(self, base=base) self.Centre() self.Show(True) class ViewApp(wx.App): """ """ def OnInit(self): """ """ frame = SldWindow(None, title='SLD Calculator') frame.Show(True) self.SetTopWindow(frame) return True if __name__ == "__main__": app = ViewApp(0) app.MainLoop()