Changeset 3657667 in sasview for calculatorview

Timestamp:

Jan 12, 2013 2:45:21 PM (12 years ago)

Author:

Jae Cho <jhjcho@…>

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:

5917637

Parents:

3540156

Message:

Added arbitrary orientation for pdb atomic data

Location:

calculatorview/src/sans/perspectives/calculator

Files:

• gen_scatter_panel.py (modified) (11 diffs)
• media/gen_sans_help.html (modified) (1 diff)

calculatorview/src/sans/perspectives/calculator/gen_scatter_panel.py

@@ -131 +131 @@
         self.file_name = ''
         self.time_text = None
+        self.orient_combo = None
         self.omfreader = sans_gen.OMFReader()
         self.sldreader = sans_gen.SLDReader()
@@ -290 +291 @@
         self.parent.set_omfpanel_default_shap(self.default_shape)
         self.parent.set_omfpanel_npts()
+        
+    def _fill_orient_combo(self):
+        """
+        Fill up the orientation combo box: used only for atomic structure
+        """
+        orient_combo = wx.ComboBox(self, -1, size=(150, -1), 
+                                      style=wx.CB_READONLY) 
+        orient_combo.Append('Fixed orientation')
+        orient_combo.Append('No orientation ')
+        
+        orient_combo.Bind(wx.EVT_COMBOBOX, self._on_orient_select)
+        orient_combo.SetSelection(0)
+        return orient_combo
+    
+    def _on_orient_select(self, event):
+        """
+        On selecting a orientation
+        """
+        event.Skip()
+        cb = event.GetEventObject()
+        is_avg = cb.GetCurrentSelection() == 1
+        self.model.set_is_avg(is_avg)         
            
     def _layout_qrange(self):
@@ -339 +362 @@
         self.est_time = '*Estimated Computation time : %s sec'
         self.time_text = wx.StaticText(self, -1, self.est_time% str(2) )
+        self.orient_combo = self._fill_orient_combo()
+        self.orient_combo.Show(False)
         self.bt_compute = wx.Button(self, wx.NewId(),'Compute')
         self.bt_compute.Bind(wx.EVT_BUTTON, self.on_compute)
         self.bt_compute.SetToolTipString("Compute 2D Scattering Pattern.")
         self.button_sizer.AddMany([(self.time_text , 0, wx.LEFT, 20),
-                                   (self.bt_compute, 0, wx.LEFT, 190)])
+                                   (self.orient_combo , 0, wx.LEFT, 20),
+                                   (self.bt_compute, 0, wx.LEFT, 20)])
         
     def estimate_ctime(self):
         """
+        Calculation time estimation
         """
         n_qbins = float(self.npt_ctl.GetValue())
@@ -366 +393 @@
     def _do_layout(self):
         """
-            Draw window content
+        Draw window content
         """
         self._define_structure()
@@ -513 +540 @@
             self.data_name_tcl.SetValue(str(filename))
             self.file_name = filename.split('.')[0]
+            self.orient_combo.SetSelection(0)
             if self.ext in self.omfreader.ext:
                 gen = sans_gen.OMF2SLD()
@@ -526 +554 @@
             else:
                 raise
+            self.orient_combo.Show(is_pdbdata)
+            self.button_sizer.Layout()
             self._set_sld_data_helper(True)
         except:
@@ -547 +577 @@
         Set sld data helper
         """
+        is_avg = self.orient_combo.GetCurrentSelection() == 1
+        self.model.set_is_avg(is_avg)
         self.model.set_sld_data(self.sld_data)
         self.draw_button.Enable(self.sld_data!=None)
@@ -606 +638 @@
         marker = ','
         m_size = 2
-        if output.pix_type != 'pixel':
+        if output.pix_type == 'atom':
             marker = 'o'
-            m_size = 2
+            m_size = 3.5
         pos_x = output.pos_x
         pos_y = output.pos_y
@@ -614 +646 @@
         sld_mx = output.sld_mx
         sld_my = output.sld_my
-        sld_mz = output.sld_mz  
+        sld_mz = output.sld_mz 
+        pix_symbol = output.pix_symbol 
 
         sld_tot = (numpy.fabs(sld_mx) + numpy.fabs(sld_my) + 
@@ -632 +665 @@
             sld_my = sld_my[is_nonzero]
             sld_mz = sld_mz[is_nonzero]
-        
+            pix_symbol = output.pix_symbol[is_nonzero]
         # Plot selective points in color
-        other_color = numpy.ones(len(output.pix_symbol), dtype='bool')
+        other_color = numpy.ones(len(pix_symbol), dtype='bool')
         for key in color_dic.keys():
-            chosen_color = output.pix_symbol == key
+            chosen_color = pix_symbol == key
             if numpy.any(chosen_color):
                 other_color = other_color  & (chosen_color != True)
@@ -1574 +1607 @@
     """
     def __init__(self, parent=None, title="Generic Scattering Calculator",
-                size=(PANEL_WIDTH * 1.3, PANEL_HEIGHT * 1.55), *args, **kwds):
+                size=(PANEL_WIDTH * 1.3, PANEL_HEIGHT * 1.57), *args, **kwds):
         """
         Init

calculatorview/src/sans/perspectives/calculator/media/gen_sans_help.html

@@ -25 +25 @@
 </p>
 <br>
-for &#946;<sub>j</sub> &#8800; 0 where v<sub>j</sub> is the volume of the j'th pixel.
+for &#946;<sub>j</sub> &#8800; 0 where v<sub>j</sub> is the volume of the j'th pixel 
+(or the j'th natural atomic volume (= atomic mass/natural molar density/Abogadro number) 
+ for the atomic structures given by a pdb file).
 <br>
 The scattering length density (SLD) of each pixel where the SLD is uniform, is a combination of the nuclear and magnetic SLDs