Changeset 1955

Timestamp:

Aug 11, 2015 9:35:20 AM (6 years ago)

Author:

vondreele

Message:

Add error message for TOF calibration if peak positions weren't fitted
fix a bug in SS structure factor calc.
put debug prints back in GetSSfxuinel; now only if debug=True

Location:

trunk

Files:

• GSASIIpwdGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (6 diffs)
• GSASIIstrMath.py (modified) (1 diff)

trunk/GSASIIpwdGUI.py

@@ -1220 +1220 @@
             G2frame.ErrorDialog('Can not calibrate','Index Peak List empty')
             return
+        if not np.any(IndexPeaks[1]):
+            G2frame.ErrorDialog('Can not calibrate','Peak positions not refined')
+            return False
         Ok = False
         for peak in IndexPeaks[0]:

trunk/GSASIIspc.py

@@ -1519 +1519 @@
                             fsc[i] = 0
                     FSC &= fsc
-#                    print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,fsc
+                    if debug: print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,fsc
         n = -1
         for i,F in enumerate(FSC):
@@ -1610 +1610 @@
                             xsc[:2] = 0
             XSC &= xsc
-#            print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,xsc
+            if debug: print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,xsc
         if waveType == 'Fourier':
             n = -1
-#            print XSC
+            if debug: print XSC
             for i,X in enumerate(XSC):
                 if X:
@@ -1716 +1716 @@
                             usc[6:8] = 0
                         
-#                print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,usc
+                if debug: print SSMT2text(ssop).replace(' ',''),sdet,ssdet,epsinv,usc
             USC &= usc
-#        print USC
+        if debug: print USC
         if not np.any(dtau%.5):
             n = -1
@@ -1729 +1729 @@
         return CSI,dU,dUTP
         
-#    print 'super space group: ',SSGData['SSpGrp']
+    if debug: print 'super space group: ',SSGData['SSpGrp']
     CSI = {'Sfrac':[[[1,0],[2,0]],[[1.,0.],[1.,0.]]],
         'Spos':[[[1,0,0],[2,0,0],[3,0,0], [4,0,0],[5,0,0],[6,0,0]],
@@ -1744 +1744 @@
     laue = SGData['SGLaue']
     siteSym = SytSym(XYZ,SGData)[0].strip()
-#    print 'siteSym: ',siteSym
+    if debug: print 'siteSym: ',siteSym
     if siteSym == '1':   #"1" site symmetry
         if debug:
@@ -1781 +1781 @@
     OpText =  [MT2text(s).replace(' ','') for s in Sop]         #debug?
     SSOpText = [SSMT2text(ss).replace(' ','') for ss in SSop]   #debug?
-#    print 'special pos super operators: ',SSOpText
+    if debug: print 'special pos super operators: ',SSOpText
     #setup displacement arrays
     tau = np.linspace(-1,1,49,True)

trunk/GSASIIstrMath.py

@@ -715 +715 @@
         fbsq = fbs**2        #imaginary
         refl[9+im] = np.sum(fasq)+np.sum(fbsq)
+        refl[7+im] = np.sum(fasq)+np.sum(fbsq)
         refl[10+im] = atan2d(fbs[0],fas[0])