Changeset 4002

Timestamp:

May 28, 2019 11:47:02 AM (5 years ago)

Author:

vondreele

Message:

finish implementation of generating added reflections for Dysnomia. Will currently not show up in reflection list, but output *.pgrid can be viewed by the VESTA program

File:

• trunk/GSASIIpwd.py (modified) (6 diffs)

trunk/GSASIIpwd.py

@@ -2964 +2964 @@
     DysData = data['Dysnomia']
     generalData = data['General']
+    cell = generalData['Cell'][1:7]
+    A = G2lat.cell2A(cell)
+    SGData = generalData['SGData']
     pName = generalData['Name'].replace(' ','_')
     memName = pName+'.mem'
@@ -2971 +2974 @@
     mem = open(memName,'w')
     mem.write('%s\n'%(generalData['Name']+' from '+UseList[0]))
-    a,b,c,alp,bet,gam = generalData['Cell'][1:7]
+    a,b,c,alp,bet,gam = cell
     mem.write('%10.5f%10.5f%10.5f%10.5f%10.5f%10.5f\n'%(a,b,c,alp,bet,gam))
     mem.write('      0.0000000      0.0000000     -1    0    0    0     P\n')   #dummy PO stuff
@@ -3003 +3006 @@
     else:
         mem.write('%10.3f 0.001\n'%sumpos)
+        
+    dmin = DysData['MEMdmin']
+    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}
         
     refs = []
@@ -3050 +3057 @@
     for ref in refs1:
         h,k,l = ref[:3]
+        hkl = '%d %d %d'%(h,k,l)
+        if hkl in refDict:
+            del refDict[hkl]
         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)))
@@ -3068 +3078 @@
         G = np.sqrt(Gsum/Msum)
         h,k,l = ref2[0][:3]
+        hkl = '%d %d %d'%(h,k,l)
+        if hkl in refDict:
+            del refDict[hkl]
         mem.write('%5d%5d%5d%10.3f%10.3f%5d\n'%(h,k,l,G,max(0.01*G,0.1),ref2[0][3]))
         for ref in ref2[1:]:
             h,k,l,m = ref[:4]
             mem.write('%5d%5d%5d%5d\n'%(h,k,l,m))
-    mem.write('0\n')
+            hkl = '%d %d %d'%(h,k,l)
+            if hkl in refDict:
+                del refDict[hkl]
+    if len(refDict):
+        mem.write('%d\n'%len(refDict))
+        for hkl in list(refDict.keys()):
+            h,k,l = refDict[hkl][:3]
+            mem.write('%5d%5d%5d\n'%(h,k,l))
+    else:
+        mem.write('0\n')
     mem.close()
     return True
@@ -3101 +3123 @@
         FoR = float(info[3])
         FoI = float(info[4])
-        refId = reflDict[hash('%5d%5d%5d'%(h,k,l))]
         Fosq = FoR**2+FoI**2
         phase = npatan2d(FoI,FoR)
+        try:
+            refId = reflDict[hash('%5d%5d%5d'%(h,k,l))]
+        except KeyError:    #added reflections
+            break
         reflData[refId][8] = Fosq
         reflData[refId][10] = phase