source: sasview/src/sas/perspectives/calculator/sld_panel.py @ 0721c3d

"""
This module provide GUI for the neutron scattering length density calculator

"""

import wx
import math
import sys

from sas.guiframe.panel_base import PanelBase

from sas.guiframe.utils import format_number
from sas.guiframe.utils import check_float
from sas.guiframe.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
from periodictable.nsf import neutron_scattering
from sas.perspectives.calculator import calculator_widgets as widget   
       
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, PanelBase):
    """
    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)
        PanelBase.__init__(self)
        #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.compound = ""
        self.density = ""
        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*2, -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(self.compound), 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 str(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(widget.CHILD_FRAME):
    """
    """
    def __init__(self, parent=None, title="SLD Calculator",
                  base=None, manager=None, 
                  size=(PANEL_SIZE, PANEL_SIZE), *args, **kwds):
        """
        """
        kwds['title'] = title
        kwds['size'] = size
        widget.CHILD_FRAME.__init__(self, parent, *args, **kwds)
        """
        """
        self.parent = parent
        self.base = base
        self.manager = manager
        self.panel = SldPanel(self, base=base)
        self.Bind(wx.EVT_CLOSE, self.on_close)
        self.SetPosition((25, 150))
        self.Show(True)
    
    def on_close(self, event):
        """
        On close event
        """
        if self.manager != None:
            self.manager.sld_frame = None
        self.Destroy()
        
        
class ViewApp(wx.App):
    """
    """
    def OnInit(self):
        """
        """
        widget.CHILD_FRAME = wx.Frame
        frame = SldWindow(None, title='SLD Calculator')    
        frame.Show(True)
        self.SetTopWindow(frame)
        return True
        

if __name__ == "__main__": 
    app = ViewApp(0)
    app.MainLoop()