Changeset 529

Timestamp:

Apr 4, 2012 1:18:25 PM (11 years ago)

Author:

vondreele

Message:

fix rho min/max issues for contouring
fix errors in Fosq extraction in GSASIIstruct.py

Location:

trunk

Files:

• GSASIIElemGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIplot.py (modified) (1 diff)
• GSASIIstruct.py (modified) (2 diffs)

trunk/GSASIIElemGUI.py

@@ -43 +43 @@
             El = wscs.ColourSelect(label=name[0], parent=self,colour=color,
                 pos=pos, size=wx.Size(self.butWid,23), style=wx.RAISED_BORDER)
-#            El.SetLabel(name)
             El.Bind(wx.EVT_BUTTON, self.OnElButton)
         else:

trunk/GSASIIphsGUI.py

@@ -3441 +3441 @@
         print 'Fourier map time: %.4f'%(time.time()-time0),'no. elements: %d'%(Fhkl.size)
         mapData['rho'] = np.real(rho)
-        mapData['rhoMax'] = np.max(np.real(rho))
+        mapData['rhoMax'] = max(np.max(mapData['rho']),-np.min(mapData['rho']))
         data['Drawing']['contourLevel'] = 1.
         data['Drawing']['mapSize'] = 10.
-        print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f'%(mapData['rhoMax'],np.min(np.real(rho)))
+        print mapData['MapType']+' computed: rhomax = %.3f rhomin = %.3f'%(np.max(mapData['rho']),np.min(mapData['rho']))
         G2plt.PlotStructure(G2frame,data)                    
 ## map printing for testing purposes

trunk/GSASIIplot.py

@@ -518 +518 @@
         if G2frame.PatternTree.GetItemText(PickId) in ['Peak List','Limits'] and xpos:
             lines = []
-            for line in G2frame.Lines: lines.append(line.get_xdata()[0])
+            for line in G2frame.Lines: 
+                lines.append(line.get_xdata()[0])
+#            print G2frame.itemPicked.get_xdata()
             lineNo = lines.index(G2frame.itemPicked.get_xdata()[0])
             if  lineNo in [0,1]:

trunk/GSASIIstruct.py

@@ -2306 +2306 @@
                 kRatio = parmDict[hfx+'I(L2)/I(L1)']
             x,y,w,yc,yb,yd = Histogram['Data']
+            xB = np.searchsorted(x,Limits[0])
+            xF = np.searchsorted(x,Limits[1])
             ymb = np.array(y-yb)
             ycmb = np.array(yc-yb)
             ratio = np.where(ycmb!=0.,ymb/ycmb,0.0)            
-            xB = np.searchsorted(x,Limits[0])
-            xF = np.searchsorted(x,Limits[1])
             refLists = Histogram['Reflection Lists']
             for phase in refLists:
@@ -2325 +2325 @@
                         yp = np.zeros_like(yb)
                         Wd,fmin,fmax = G2pwd.getWidths(refl[5],refl[6],refl[7],shl)
-                        iBeg = np.searchsorted(x[xB:xF],refl[5]-fmin)
-                        iFin = np.searchsorted(x[xB:xF],refl[5]+fmax)
+                        iBeg = max(xB,np.searchsorted(x,refl[5]-fmin))
+                        iFin = min(np.searchsorted(x,refl[5]+fmax),xF)
                         iFin2 = iFin
-                        yp[iBeg:iFin] = refl[13]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,x[iBeg:iFin])    #>90% of time spent here                            
+                        yp[iBeg:iFin] = refl[13]*refl[9]*G2pwd.getFCJVoigt3(refl[5],refl[6],refl[7],shl,x[iBeg:iFin])    #>90% of time spent here
                         if Ka2:
                             pos2 = refl[5]+lamRatio*tand(refl[5]/2.0)       # + 360/pi * Dlam/lam * tan(th)
                             Wd,fmin,fmax = G2pwd.getWidths(pos2,refl[6],refl[7],shl)
-                            iBeg2 = np.searchsorted(x,pos2-fmin)
-                            iFin2 = np.searchsorted(x,pos2+fmax)
+                            iBeg2 = max(xB,np.searchsorted(x[xB:xF],pos2-fmin))
+                            iFin2 = min(np.searchsorted(x[xB:xF],pos2+fmax),xF)
                             yp[iBeg2:iFin2] += refl[13]*refl[9]*kRatio*G2pwd.getFCJVoigt3(pos2,refl[6],refl[7],shl,x[iBeg2:iFin2])        #and here
                         refl[8] = np.sum(np.where(ratio[iBeg:iFin2]>0.,yp[iBeg:iFin2]*ratio[iBeg:iFin2]/(refl[13]*(1.+kRatio)),0.0))