Changeset 3579

Timestamp:

Aug 31, 2018 12:18:07 PM (5 years ago)

Author:

vondreele

Message:

fix transformation error for mag cells
disable formation of magnetic constraints - really needed?
fix SVD bug when a linAlg error occurs

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (1 diff)
• GSASIIpwdGUI.py (modified) (2 diffs)
• GSASIIstrMain.py (modified) (2 diffs)

trunk/GSASIIlattice.py

@@ -334 +334 @@
         newPhase['Draw Atoms'] = []
     for atom in newAtoms:
-        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
+        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans,Vvec)%1.
         if atom[cia] == 'A':
             atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)

trunk/GSASIIphsGUI.py

@@ -2495 +2495 @@
         G2frame.GPXtree.SetItemPyData(sub,newPhase)
         newPhase['Drawing'] = []
-        G2cnstG.TransConstraints(G2frame,data,newPhase,magchoice['Trans'],vvec,atCodes)     #data is old phase
+#        G2cnstG.TransConstraints(G2frame,data,newPhase,magchoice['Trans'],vvec,atCodes)     #data is old phase
         G2frame.newGPXfile = phaseName+'.gpx'
         G2frame.OnFileSaveas(event)

trunk/GSASIIpwdGUI.py

@@ -3069 +3069 @@
         Cell = Phase['General']['Cell']
         SGData = Phase['General']['SGData']
+        SpGrp = SGData['SpGrp']
         if 'mono' in SGData['SGSys']:
-            SpGrp = G2spc.fixMono(SGData['SpGrp'])
+            SpGrp = G2spc.fixMono(SpGrp)
             if SpGrp == None:
                 wx.MessageBox('Unusable space group',caption='Monoclinic '+SGData['SpGrp']+' not usable here',style=wx.ICON_EXCLAMATION)
@@ -3445 +3446 @@
                 phase['Name'] = result[0].strip()
                 phase['Uvec'] = np.array(numbs[3::4])
-                phase['Trans'] = np.array([numbs[:3],numbs[4:7],numbs[8:11]])
-                phase['Cell'] = G2lat.TransformCell(controls[6:12],phase['Trans'].T)   
+                phase['Trans'] = np.array([numbs[:3],numbs[4:7],numbs[8:11]]).T         #Bilbao gives transpose
+                phase['Cell'] = G2lat.TransformCell(controls[6:12],phase['Trans'])   
                 phase['Keep'] = False
                 phase['Use'] = False

trunk/GSASIIstrMain.py

@@ -92 +92 @@
             result = G2mth.HessianSVD(G2stMth.errRefine,values,Hess=G2stMth.HessRefine,ftol=Ftol,xtol=Xtol,maxcyc=maxCyc,Print=ifPrint,
                 args=([Histograms,Phases,restraintDict,rigidbodyDict],parmDict,varyList,calcControls,pawleyLookup,dlg))
+            if result[1] is None:
+                IfOK = False
+                covMatrix = []
+                sig = len(varyList)*[None,]
+                break
             ncyc = result[2]['num cyc']+1
         else:           #'numeric'
@@ -147 +152 @@
             print ('**** Refinement failed - singular matrix ****')
             if 'Hessian' in Controls['deriv type']:
+                if result[1] is None:
+                    IfOK = False
+                    covMatrix = []
+                    sig = len(varyList)*[None,]
+                    break
                 num = len(varyList)-1
                 for i,val in enumerate(np.flipud(result[2]['psing'])):