Changeset 2501 for trunk/GSASIIphsGUI.py

Timestamp:

Oct 22, 2016 1:21:40 PM (6 years ago)

Author:

vondreele

Message:

fix (again!) mag moment drawings
clean up testDeriv

File:

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

trunk/GSASIIphsGUI.py

@@ -2317 +2317 @@
             atomData = data['Atoms']
             SGData = generalData['SGData']
-            SpnFlp = SGData.get('SpnFlp',[])
             dlg = G2gd.SymOpDialog(G2frame,SGData,True,True)
             New = False
@@ -4339 +4338 @@
                                 opNum = G2spc.GetOpNum(OprNum,SGData)
                                 mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                                print OprNum,newOp,opNum,SpnFlp
-                                if Inv:
-                                    atom[cmx:cmx+3] = np.inner(np.inner(mom,-M),Amat)*nl.det(M)*SpnFlp[opNum-1]
-                                else:
-                                    atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
+#                                print OprNum,newOp,opNum,SpnFlp
+                                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]
@@ -4393 +4389 @@
                                 opNum = G2spc.GetOpNum(item[2],SGData)
                                 mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                                if item[2] < 0:
-                                    atom[cmx:cmx+3] = np.inner(np.inner(mom,-M),Amat)*nl.det(M)*SpnFlp[opNum-1]
-                                else:
-                                    atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
+                                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]
@@ -4452 +4445 @@
                             opNum = G2spc.GetOpNum(OprNum,SGData)
                             mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                            if Inv:
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,-M),Amat)*nl.det(M)*SpnFlp[opNum-1]
-                            else:
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
+                            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))+'+'+ \
@@ -4537 +4527 @@
             SGData = generalData['SGData']
             SpnFlp = SGData.get('SpnFlp',[])
+            MagMom = SGData.get('MagMom',[])
             wx.BeginBusyCursor()
             try:
@@ -4552 +4543 @@
                             opNum = G2spc.GetOpNum(item[2],SGData)
                             mom = np.inner(np.array(atom[cmx:cmx+3]),Bmat)
-                            if item[2] < 0:
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,-M),Amat)*nl.det(M)*SpnFlp[opNum-1]
-                            else:
-                                atom[cmx:cmx+3] = np.inner(np.inner(mom,M),Amat)*nl.det(M)*SpnFlp[opNum-1]
+                            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])