Changeset 810f196 in sasview

Timestamp:

Jun 22, 2010 1:28:16 PM (15 years ago)

Author:

Gervaise Alina <gervyh@…>

Branches:

master, ESS_GUI, ESS_GUI_Docs, ESS_GUI_batch_fitting, ESS_GUI_bumps_abstraction, ESS_GUI_iss1116, ESS_GUI_iss879, ESS_GUI_iss959, ESS_GUI_opencl, ESS_GUI_ordering, ESS_GUI_sync_sascalc, costrafo411, magnetic_scatt, release-4.1.1, release-4.1.2, release-4.2.2, release_4.0.1, ticket-1009, ticket-1094-headless, ticket-1242-2d-resolution, ticket-1243, ticket-1249, ticket885, unittest-saveload

Children:

704a4df

Parents:

3ad91de

Message:

working on sld calculator

Files:

• calculator/test/utest_sld.py (deleted)
• calculatorview/perspectives/calculator/sld_panel.py (modified) (12 diffs)
• calculatorview/test/utest_sld.py (added)

calculatorview/perspectives/calculator/sld_panel.py

@@ -9 +9 @@
 from sans.guiframe.utils import format_number, check_float
 from sans.guicomm.events import StatusEvent  
-from sans.calculator.sld_calculator import SldCalculator
-
+
+# the calculator default value for wavelength is 6
+import periodictable
+from periodictable import formula
+from periodictable.xsf import xray_energy, xray_sld_from_atoms
+from periodictable.constants import avogadro_number
+from  periodictable.nsf import neutron_scattering
+       
+WAVELENGTH = 6.0
 _BOX_WIDTH = 76
 _STATICBOX_WIDTH = 350
@@ -35 +42 @@
     ## 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):
+    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.wavelength = WAVELENGTH
+        #Draw the panel
         self._do_layout()
         self.SetAutoLayout(True)
         self.Layout()
        
-
     def _do_layout(self):
         """
@@ -146 +150 @@
         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))
@@ -154 +156 @@
         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))
@@ -162 +162 @@
         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
@@ -263 +261 @@
         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"""
@@ -276 +288 @@
         self.wavelength = self.wavelength_ctl.GetValue()
         if self.wavelength.lstrip().rstrip() == "":
-            self.wavelength = self.calculator.wavelength
+            self.wavelength = WAVELENGTH
         else:
             if check_float(self.wavelength_ctl):
@@ -282 +294 @@
             else:
                 flag = False
-                raise ValueError,"Error for wavelenth value :expect float"
+                raise ValueError,"Error for wavelength value :expect float"
                 
-        self.formulata_text = self.compound_ctl.GetValue().lstrip().rstrip()
-        if self.formulata_text != "":
+        self.compound = self.compound_ctl.GetValue().lstrip().rstrip()
+        if self.compound != "":
             self.compound_ctl.SetBackgroundColour(wx.WHITE)
             self.compound_ctl.Refresh()
@@ -295 +307 @@
         return flag 
         
+    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):
         """
@@ -304 +332 @@
                 #get ready to compute
                 try:
-                    self.calculator.set_value(self.formulata_text,
-                                              self.density, self.wavelength)
+                    self.sld_formula = formula(self.compound, density=self.density)
                 except:
                     if self.base is not None:
@@ -314 +341 @@
                     return
                 
+                
+                (sld_real, sld_im, sld_inc), (coh,absorp,incoh), \
+                            length = neutron_scattering(self.compound,
+                                       self.density, self.wavelength) 
+                Cu_reel, Cu_im = self.calculate_sld_helper(element="Cu",
+                                                     density=self.density,
+                                            molecule_formula=self.sld_formula)
+                Mo_reel, Mo_im = self.calculate_sld_helper(element="Mo", 
+                                                           density=self.density,
+                                         molecule_formula=self.sld_formula)
+                # set neutron sld values
+                self.neutron_sld_reel_ctl.SetValue(format_number(sld_real * _SCALE))
+                self.neutron_sld_im_ctl.SetValue(format_number(sld_im * _SCALE))
                 # 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))
-               
-                sld_real, sld_im, inc = self.calculator.calculate_neutron_sld()
-                length = self.calculator.calculate_length()
-                # Neutron SLD
-                #need to be compute by element package
-                absorp = 1.0 
-                length = 1.0
-                self.neutron_sld_reel_ctl.SetValue(format_number(sld_real * _SCALE))
-                self.neutron_sld_im_ctl.SetValue(format_number(sld_im * _SCALE))
-                self.neutron_inc_ctl.SetValue(format_number(inc))
+                # set incoherence and absorption
+                self.neutron_inc_ctl.SetValue(format_number(incoh))
                 self.neutron_abs_ctl.SetValue(format_number(absorp))
                 # Neutron length
@@ -347 +376 @@
 
    
-        
-  
-    
-   
- 
-        
-               
 class SldWindow(wx.Frame):
     def __init__(self, parent=None, id=1, title="SLD Calculator",base=None):