Changeset 4866 for trunk

Timestamp:

Mar 24, 2021 6:16:47 PM (2 years ago)

Author:

vondreele

Message:

monoclinic indexing returns proper reduced cells

Location:

trunk

Files:

• GSASIIindex.py (modified) (3 diffs)
• imports/G2sfact.py (modified) (1 diff)

trunk/GSASIIindex.py

@@ -900 +900 @@
     'needs a doc string'
     a,b,c,alp,bet,gam = G2lat.A2cell(A)
-    print(a,b,c,alp,bet,gam)
     if bet < 90.: 
         bet = 180.-bet     #always want obtuse beta
         A = G2lat.cell2A([a,b,c,90.,bet,90.])
     G,g = G2lat.A2Gmat(A)
-    if ibrav in [13,]:    #I-monoclinic - checked OK
-        u = [-1,0,0]
-        v = [2,0,1]
-        cnew = math.sqrt(np.dot(np.dot(v,g),v))
-        if cnew < c:
-            cang = np.dot(np.dot(u,g),v)/(a*cnew)
-            beta = acosd(-abs(cang))
-            if beta < 90.: beta = 180.-beta     #always want obtuse beta
-            A = G2lat.cell2A([a,b,cnew,90,beta,90])
-    elif ibrav in [14,]:      #A-monoclinic - OK?
+    if ibrav in [14,]:      #A-monoclinic - OK?
         u = [0,0,-1]
         v = [1,0,2]
@@ -929 +919 @@
         if cnew < c:
             cang = np.dot(np.dot(u,g),v)/(a*cnew)
+            beta = acosd(-abs(cang))
+            if beta < 90.: beta = 180.-beta     #always want obtuse beta
+            A = G2lat.cell2A([a,b,cnew,90,beta,90])
+    elif ibrav in [13,]:    #I-monoclinic - checked OK
+        uc = [0,0,-1]
+        vc = [1,0,2]
+        ua = [-1,0,0]
+        va = [2,0,1]
+        anew = math.sqrt(np.dot(np.dot(va,g),va))
+        cnew = math.sqrt(np.dot(np.dot(vc,g),vc))
+        if cnew < c:
+            cang = np.dot(np.dot(uc,g),v)/(a*cnew)
+            beta = acosd(-abs(cang))
+            if beta < 90.: beta = 180.-beta     #always want obtuse beta
+            A = G2lat.cell2A([a,b,cnew,90,beta,90])
+        if anew < a:
+            cang = np.dot(np.dot(ua,g),v)/(c*anew)
+            beta = acosd(-abs(cang))
+            if beta < 90.: beta = 180.-beta     #always want obtuse beta
+            A = G2lat.cell2A([anew,b,c,90,beta,90])
+    else:   #P
+        ua = [0,0,-1]
+        uc = [-1,0,0]
+        va = [1,0,1]
+        vc = [1,0,1]
+        anew = math.sqrt(np.dot(np.dot(va,g),va))
+        cnew = math.sqrt(np.dot(np.dot(vc,g),vc))
+        if anew < a:
+            cang = np.dot(np.dot(ua,g),va)/(anew*c)
+            beta = acosd(-abs(cang))
+            if beta < 90.: beta = 180.-beta     #always want obtuse beta
+            A = G2lat.cell2A([anew,b,c,90,beta,90])
+        if cnew < c:
+            cang = np.dot(np.dot(uc,g),vc)/(a*cnew)
             beta = acosd(-abs(cang))
             if beta < 90.: beta = 180.-beta     #always want obtuse beta
@@ -1007 +1031 @@
                                     bestM20 = max(bestM20,M20)
                                     A = halfCell(ibrav,A[:],peaks)
-                                    if ibrav in [13,14,15]:
+                                    if ibrav in [13,14,15,16]:
                                         A = monoCellReduce(ibrav,A[:])
                                     HKL = G2lat.GenHBravais(dmin,ibrav,A)

trunk/imports/G2sfact.py

@@ -213 +213 @@
             self.errors = '  Error reading line '+str(line+1)
             if self.Super == 0:
-                SH = S[:12]
-                SF = S[12:32]
-                h,k,l = SH.split()
-                Fo,sigFo,Tw = SF.split()
+                h,k,l,Fo,sigFo,Tw = S.split()
 #                    h,k,l,Fo,sigFo,Tw = S[:4],S[4:8],S[8:12],S[12:20],S[20:28],S[28:32]
                 h,k,l = [int(h),int(k),int(l)]
             elif self.Super == 1:
-                SH = S[:16]
-                SF = S[16:36]
-                h,k,l,m1 = SH.split()
-                Fo,sigFo,Tw = SF.split()
+                h,k,l,m1,Fo,sigFo,Tw = SF.split()
 #                    h,k,l,m1,Fo,sigFo,Tw = S[:4],S[4:8],S[8:12],S[12:16],S[16:24],S[24:32],S[32:36]
                 h,k,l,m1 = [int(h),int(k),int(l),int(m1)]