Changeset 2475 for trunk/GSASIIphsGUI.py

Timestamp:

Sep 21, 2016 10:01:41 AM (7 years ago)

Author:

vondreele

Message:

fix spin transform errors - now match old GSAS
fix spin flip import error from EXP file
fix bug on new phase after display on draw atoms (etc.)

File:

• trunk/GSASIIphsGUI.py (modified) (11 diffs)

trunk/GSASIIphsGUI.py

@@ -410 +410 @@
                             TabSelectionIdDict[Id] = 'Layers'
                         wx.CallAfter(UpdateGeneral)
+                    elif generalData['Type'] == 'magnetic':
+                        SGData = generalData['SGData']
+                        Nops = len(SGData['SGOps'])*len(SGData['SGCen'])
+                        if SGData['SGInv']:
+                            Nops *= 2
+                        SGData['SpnFlp'] = Nops*[1,]
                     else:
                         if 'Wave Data' in pages:
@@ -448 +454 @@
                     msg = 'Space Group Information'
                     G2gd.SGMessageBox(General,msg,text,table).Show()
+                if generalData['Type'] == 'magnetic':
+                    Nops = len(SGData['SGOps'])*len(SGData['SGCen'])
+                    if SGData['SGInv']:
+                        Nops *= 2
+                    SGData['SpnFlp'] = Nops*[1,]
                 if generalData['Modulated']:
                     generalData['SuperSg'] = SetDefaultSSsymbol()
@@ -2277 +2288 @@
             atomData = data['Atoms']
             SGData = generalData['SGData']
+            SpnFlp = SGData.get('SpnFlp',[])
             dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
             New = False
@@ -2300 +2312 @@
                         atom[cx:cx+3] = XYZ
                         atom[css:css+2] = G2spc.SytSym(XYZ,SGData)[:2]
+                        OprNum = ((Opr+1)+100*Cent)*(1-2*Inv)
                         if atom[cuia] == 'A':
                             Uij = atom[cuij:cuij+6]
@@ -2307 +2320 @@
                             atom[cuij:cuij+6] = Uij
                         if cmx:
+                            opNum = G2spc.GetOpNum(OprNum,SGData)
                             mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                            atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                            atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                         if New:
                             atomData.append(atom)
@@ -4285 +4299 @@
                                 opNum = G2spc.GetOpNum(OprNum,SGData)
                                 mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                             if atom[cui] == 'A':
                                 Uij = atom[cuij:cuij+6]
@@ -4335 +4349 @@
                                 opNum = G2spc.GetOpNum(item[2],SGData)
                                 mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                             atom[cs-1] = str(item[2])+'+'
                             atom[cuij:cuij+6] = item[1]
@@ -4391 +4405 @@
                             opNum = G2spc.GetOpNum(OprNum,SGData)
                             mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                            atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                            atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                         atomOp = atom[cs-1]
                         newOp = str(((Opr+1)+100*Cent)*(1-2*Inv))+'+'+ \
@@ -4459 +4473 @@
                                         opNum = G2spc.GetOpNum(OpN,SGData)
                                         mom = np.inner(np.array(newAtom[cmx:cmx+3]),Bmat)
-                                        newAtom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                                        newAtom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                                     atomData.append(newAtom[:cij+9])  #not SS stuff
             finally:
@@ -4499 +4513 @@
                                 opNum = G2spc.GetOpNum(item[2],SGData)
                                 mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                             atom[cs-1] = str(item[2])+'+' \
                                 +str(item[3][0])+','+str(item[3][1])+','+str(item[3][2])
@@ -4522 +4536 @@
                                 opNum = G2spc.GetOpNum(item[1],SGData)
                                 mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)
+                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
                             atom[cs-1] = str(item[1])+'+' \
                                 +str(item[2][0])+','+str(item[2][1])+','+str(item[2][2])