Changeset 3287

Timestamp:

Feb 16, 2018 2:10:45 PM (5 years ago)

Author:

vondreele

Message:

fix atom transformation issues in modulation drawings.

Location:

trunk

Files:

• GSASIImath.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIspc.py (modified) (2 diffs)

trunk/GSASIImath.py

@@ -1646 +1646 @@
             opr = drawatom[dcs-1]
             sop,ssop,icent,cent,unit = G2spc.OpsfromStringOps(opr,SGData,SSGData)
-            drxyz = (np.inner(sop[0],atxyz)+sop[1])*icent+cent+np.array(unit)
+            drxyz = (np.inner(sop[0],atxyz)+sop[1]+cent)*icent+np.array(unit)
             tauT = G2spc.getTauT(tau,sop,ssop,drxyz,modul)[-1]
             tauT *= icent       #invert wave on -1

trunk/GSASIIphsGUI.py

@@ -5564 +5564 @@
                         for key in Opp:
                             if noDuplicate(Opp[key],atomData):
-                                unit = np.array(eval(key))*1.-item[3]
+                                unit = item[3]+np.array(eval(key))*1.
                                 cell = '%d+%d,%d,%d'%(item[2],unit[0],unit[1],unit[2])
                                 atom[cx:cx+3] = Opp[key]
                                 atom[cs-1] = cell
                                 atomData.append(atom[:cuij+9])  #not SS stuff
- #                       GSASIIpath.IPyBreak()
                     data['Drawing']['Atoms'] = atomData
             finally:

trunk/GSASIIspc.py

@@ -1673 +1673 @@
     '''
     XYZ = (np.array(xyz)+10.)%1.
-    cell = np.asarray(np.rint(xyz-XYZ),dtype=np.int32)
+    cell = np.asarray(np.rint(XYZ-xyz),dtype=np.int32)
     return XYZ,cell
         
@@ -1721 +1721 @@
     Cell = []
     X = np.array(XYZ)
-    if Move:
-        X = MoveToUnitCell(X)[0]
     for ic,cen in enumerate(SGData['SGCen']):
         C = np.array(cen)