Changeset 4166 for trunk/GSASIIpwd.py

Timestamp:

Oct 1, 2019 3:14:03 PM (4 years ago)

Author:

vondreele

Message:

fixes to Dysnomia for TOF data

File:

• trunk/GSASIIpwd.py (modified) (5 diffs)

trunk/GSASIIpwd.py

@@ -3016 +3016 @@
         
     dmin = DysData['MEMdmin']
+    TOFlam = 2.0*dmin*npsind(80.0)
     refSet = G2lat.GenHLaue(dmin,SGData,A)      #list of h,k,l,d
     refDict = {'%d %d %d'%(ref[0],ref[1],ref[2]):ref for ref in refSet}
@@ -3026 +3027 @@
         if 'T' in Type:
             h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,x,x,x,prfo = ref[:16]
-            FWHM = getgamFW(gam,sig)
+            s = np.sqrt(max(sig,0.0001))   #var -> sig in deg
+            FWHM = getgamFW(gam,s)
+            if dsp < dmin:
+                continue
+            theta = npasind(TOFlam/(2.*dsp))
+            FWHM *= nptand(theta)/pos
+            pos = 2.*theta
         else:
             h,k,l,mult,dsp,pos,sig,gam,Fobs,Fcalc,phase,x,prfo = ref[:13]
@@ -3072 +3079 @@
         Fobs = np.sqrt(ref[6])
         mem.write('%5d%5d%5d%10.3f%10.3f%10.3f\n'%(h,k,l,Fobs*npcosd(ref[7]),Fobs*npsind(ref[7]),max(0.01*Fobs,0.1)))
-    while True:
+    while True and nref2:
         if not len(refs2[-1]):
             del refs2[-1]
@@ -3116 +3123 @@
     
     generalData = data['General']
+    Map = generalData['Map']
+    Type = Map['Type']
     cell = generalData['Cell'][1:7]
     A = G2lat.cell2A(cell)
@@ -3145 +3154 @@
         except KeyError:    #added reflections at end skipped
             d = float(1/np.sqrt(G2lat.calc_rDsq([h,k,l],A)))
-            newRefs.append([h,k,l,-1,d,0.,0.01,1.0,Fosq,Fosq,phase,1.0,1.0,1.0,1.0])
+            if 'T' in Type:
+                newRefs.append([h,k,l,-1,d,0.,0.01,1.0,Fosq,Fosq,phase,1.0,1.0,1.0,1.0,1.0,1.0,1.0])
+            else:
+                newRefs.append([h,k,l,-1,d,0.,0.01,1.0,Fosq,Fosq,phase,1.0,1.0,1.0,1.0])
             continue
         newRefs[refId][8] = Fosq