Changeset 1601 for trunk/GSASII.py

Timestamp:

Dec 9, 2014 3:46:07 PM (7 years ago)

Author:

vondreele

Message:

remove some more (3+2) & (3+3) supersymmetry stuff
begin implementation of 4D Fourier maps & their display
implement super lattice for cif reflection import
fix space groups imported from cif

File:

• trunk/GSASII.py (modified) (4 diffs)

trunk/GSASII.py

@@ -655 +655 @@
             Super = generalData.get('Super',0)
             SuperVec = []
-            for i in range(Super):
-                SuperVec.append(generalData['SuperVec'][i][0])
-                SuperVec = np.array(SuperVec)
+            if Super:
+                SuperVec = np.array(generalData['SuperVec'][0])
             UseList = data['Histograms']
             NShkl = len(G2spc.MustrainNames(SGData))
@@ -671 +670 @@
                     for iref,ref in enumerate(reflData['RefList']):
                         hkl = ref[:3]
-                        H = list(hkl+np.sum(SuperVec*ref[3:3+Super],axis=0))
+                        if Super:
+                            H = list(hkl+SuperVec*ref[3])
+                        else:
+                            H = hkl
                         ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
                         iabsnt,ref[3+Super],Uniq,phi = G2spc.GenHKLf(H,SGData)
@@ -799 +801 @@
             Super = generalData.get('Super',0)
             SuperVec = []
-            for i in range(Super):
-                SuperVec.append(generalData['SuperVec'][i][0])
-                SuperVec = np.array(SuperVec)
+            if Super:
+                SuperVec = np.array(generalData['SuperVec'][0])
             UseList = data['Histograms']
             for histoName in newHistList:
@@ -811 +812 @@
                 for iref,ref in enumerate(reflData['RefList']):
                     hkl = ref[:3]
-                    H = list(hkl+np.sum(SuperVec*ref[3:3+Super],axis=0))
+                    if Super:
+                        H = list(hkl+SuperVec*ref[3])
+                    else:
+                        H = hkl
                     ref[4+Super] = np.sqrt(1./G2lat.calc_rDsq2(H,G))
                     iabsnt,ref[3+Super],Uniq,phi = G2spc.GenHKLf(H,SGData)