Changeset 1169

Timestamp:

Dec 17, 2013 9:38:23 AM (10 years ago)

Author:

vondreele

Message:

fix space group ops. cif output

Location:

trunk

Files:

• GSASIIimage.py (modified) (2 diffs)
• GSASIIspc.py (modified) (2 diffs)

trunk/GSASIIimage.py

@@ -368 +368 @@
                     
 def GetTthAzmDsp(x,y,data):
-    'Needs a doc string - checked OK for ellipses dont know about hyperbola'
+    'Needs a doc string - checked OK for ellipses & hyperbola'
     wave = data['wavelength']
     cent = data['center']
@@ -386 +386 @@
     DX = dist-Z+dxy
     DY = np.sqrt(dx**2+dy**2-Z**2)
-    D = (DX**2+DY**2)/dist**2       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
+    D = (DX**2+DY**2)/data['distance']**2       #for geometric correction = 1/cos(2theta)^2 if tilt=0.
     tth = npatan2d(DY,DX) #depth corr not correct for tilted detector
     dsp = wave/(2.*npsind(tth/2.))

trunk/GSASIIspc.py

@@ -252 +252 @@
 def MT2text(M,T):
     "From space group matrix/translation operator returns text version"
-    XYZ = ('-Z ','-Y ','-X ','X-Y','ERR','Y-X',' X ',' Y ',' Z ','+X ','+Y ','+Z ')
+    XYZ = ('-Z','-Y','-X','X-Y','ERR','Y-X','X','Y','Z')
     TRA = ('   ','ERR','1/6','1/4','1/3','ERR','1/2','ERR','2/3','3/4','5/6','ERR')
     Fld = ''
@@ -258 +258 @@
         IJ = int(round(2*M[j][0]+3*M[j][1]+4*M[j][2]+4))%12
         IK = int(round(T[j]*12))%12
-        if IK > 0 and IJ > 4: IJ += 3
-        Fld += TRA[IK]+XYZ[IJ]
-        if j != 2: Fld += ','
+        if IK:
+            if IJ < 3:
+                Fld += TRA[IK]+XYZ[IJ]
+            else:
+                Fld += TRA[IK]+'+'+XYZ[IJ]
+        else:
+            Fld += XYZ[IJ]
+        if j != 2: Fld += ', '
     return Fld