Changeset 1786

Timestamp:

Apr 10, 2015 1:14:03 PM (8 years ago)

Author:

vondreele

Message:

fix anomalous dispersion calcs.
fix SC weights on derivatives

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIplot.py (modified) (3 diffs)
• GSASIIstrMath.py (modified) (3 diffs)

trunk/GSASIImath.py

@@ -1775 +1775 @@
                 hkl = np.asarray(hkl,dtype='i')
                 dp = 360.*Phi[i]                #and phi
-                a = cosd(ph+dp)
-                b = sind(ph+dp)
-                phasep = complex(a,b)
-                phasem = complex(a,-b)
+                a = cosd(ph)
+                b = sind(ph)
+                phasep = complex(a,b)+dp
+                phasem = complex(a,-b)-dp
                 if 'Fobs' in mapData['MapType']:
                     F = np.where(Fosq>0.,np.sqrt(Fosq),0.)

trunk/GSASIIplot.py

@@ -647 +647 @@
             if 'HKLF' in Name:
                 Fosq,sig,Fcsq = refl[5+Super:8+Super]
+                if refl[3+Super] < 0:
+                    Fosq,sig,Fcsq = [0,1,0]
             else:
                 Fosq,sig,Fcsq = refl[8+Super],1.0,refl[9+Super]
@@ -696 +698 @@
         return HKL,zip(list(R),C)
 
+    def GetTruePosition(xy):
+        View = glGetIntegerv(GL_VIEWPORT)
+        Proj = glGetDoublev(GL_PROJECTION_MATRIX)
+        Model = glGetDoublev(GL_MODELVIEW_MATRIX)
+        Zmax = 1.
+        for i,ref in enumerate(hklRef):
+            h,k,l = ref[1:4]
+            X,Y,Z = gluProject(h,k,l,Model,Proj,View)
+            XY = [int(X),int(Y)]
+            print xy,XY
+            if np.allclose(xy,XY,atol=10):
+                Zmax = Z
+                return [h,k,l]
+                        
     def SetTranslation(newxy):
 #first get translation vector in screen coords.       
@@ -779 +795 @@
                 Q = drawingData['Quaternion']
             Draw('move')
+#        else:
+#            hkl = GetTruePosition(newxy)
         
     def OnMouseWheel(event):

trunk/GSASIIstrMath.py

@@ -865 +865 @@
         Tcorr = Tiso*Tuij*Mdata*Fdata/len(SGMT)
         fa = np.array([((FF+FP).T-Bab).T*cosp*Tcorr,-FPP*sinp*Tcorr])
-        fa = np.reshape(fa,(2,len(refl),len(SGT),len(Mdata)))
-        fas = np.sum(np.sum(fa,axis=2),axis=2)        #real
-        fbs = np.zeros_like(fas)
-        if not SGData['SGInv']:
-            fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,FPP*cosp*Tcorr])
-            fb = np.reshape(fb,(2,len(refl),len(SGT),len(Mdata)))
-            fbs = np.sum(np.sum(fb,axis=2),axis=2)
-        fasq = fas**2
-        fbsq = fbs**2        #imaginary
-        refl.T[9] = np.sum(fasq,axis=0)+np.sum(fbsq,axis=0)
-        refl.T[10] = atan2d(fbs[0],fas[0])
+        fa = np.reshape(fa,(2,len(refl),len(SGT),len(Mdata)))   #real A,-b
+        fas = np.sum(np.sum(fa,axis=2),axis=2)        #real sum over atoms & unique hkl
+        fb = np.array([((FF+FP).T-Bab).T*sinp*Tcorr,FPP*cosp*Tcorr])
+        fb = np.reshape(fb,(2,len(refl),len(SGT),len(Mdata)))   #imag -B,+a
+        fbs = np.sum(np.sum(fb,axis=2),axis=2)  #imag sum over atoms & uniq hkl
+        if SGData['SGInv']: #centrosymmetric; B=0
+            fbs[0] *= 0.
+        if 'P' in calcControls[hfx+'histType']:
+            refl.T[9] = np.sum(fas**2,axis=0)+np.sum(fbs**2,axis=0)
+        else:
+            refl.T[9] = np.sum(fas,axis=0)**2+np.sum(fbs,axis=0)**2
+        refl.T[10] = atan2d(fbs[0],fas[0])  #ignore f' & f"?
+#        refl.T[10] = atan2d(np.sum(fbs,axis=0),np.sum(fas,axis=0)) #include f' & f"
         iBeg += blkSize
     
@@ -2453 +2455 @@
                 Fc = np.sqrt(ref[7+im])
                 w = 1.0/ref[6+im]
-                if 2.0*Fo*w*Fo >= calcControls['minF/sig'] and ref[3+im] > 0:
+                if ref[5+im]/ref[6+im] >= calcControls['minF/sig'] and ref[3+im] > 0:
                     wdf[iref] = 2.0*Fo*w*(Fo-Fc)
                     for j,var in enumerate(varylist):
@@ -2726 +2728 @@
                         Fc = np.sqrt(ref[7+im])
                         w = 2.0*(Fo/ref[6+im])**2    # 1/sig(F)?
-                        if w*Fo >= calcControls['minF/sig'] and ref[3+im] > 0:  #min cutoff & user rejection
+                        if ref[5+im]/ref[6+im] >= calcControls['minF/sig'] and ref[3+im] > 0:  #min cutoff & user rejection
                             sumFo += Fo
                             sumFo2 += ref[5+im]