Add Invert as RB Add option

Fix bug for when phase only has one reflection

Author: vondreele

GSASII/GSASIImath.py

@@ -1384,6 +1384,8 @@ def UpdateRBXYZ(Bmat,RBObj,RBData,RBType):
         vecs = RBRes['rbVect']
         mags = RBRes['VectMag']
         Cart = np.zeros_like(vecs[0])
+        if RBRes.get('Invert',False):
+            Cart *= -1.
         for vec,mag in zip(vecs,mags):
             Cart += vec*mag
     elif RBType == 'Residue':
@@ -1392,6 +1394,8 @@ def UpdateRBXYZ(Bmat,RBObj,RBData,RBType):
         for tor,seq in zip(RBObj['Torsions'],RBRes['rbSeq']):
             QuatA = AVdeg2Q(tor[0],Cart[seq[0]]-Cart[seq[1]])
             Cart[seq[3]] = prodQVQ(QuatA,(Cart[seq[3]]-Cart[seq[1]]))+Cart[seq[1]]
+        if RBRes.get('Invert',False):
+            Cart *= -1.
     elif RBType == 'Spin':
         Cart = np.zeros(3)
         XYZ = [np.array(RBObj['Orig'][0]),]

GSASII/GSASIIphsGUI.py

@@ -10479,6 +10479,7 @@ def assignAtoms(RBData,selDict={},unmatchedRBatoms=None):
 
         rbType = data['testRBObj']['rbType']
         rbObj = data['testRBObj']['rbObj']
+        rbObj['Invert'] = rbObj.get('Invert',False)
         rbId = rbObj['RBId']
         matchTable = []
         if rbType == 'Spin':
@@ -10915,6 +10916,9 @@ def OnOrigSet(event):
                     item.ChangeValue(data['testRBObj']['rbObj']['Orig'][0][i])
                 UpdateSytSym()
                 UpdateTablePlot()
+                
+            def OnInvert(event):
+                UpdateTablePlot()
 
             showAtom = [None]
             def showCryAtom(*args,**kwargs):
@@ -11077,6 +11081,8 @@ def showCryAtom(*args,**kwargs):
                 symRadioSet = wx.RadioBox(RigidBodies,choices=choices)
                 symRadioSet.Bind(wx.EVT_RADIOBOX, OnSymRadioSet)
                 OriSizer4.Add(symRadioSet)
+                Invert = G2G.G2CheckBox(RigidBodies,'Invert',rbObj,'Invert',OnInvert)
+                OriSizer4.Add(Invert,0,WACV)
                 mainSizer.Add(OriSizer4)
                 mainSizer.Add((5,5),0)
                 RefSizer = wx.FlexGridSizer(0,7,5,5)

GSASII/GSASIIstrMath.py

@@ -1181,7 +1181,8 @@ def StructureFactor2(refDict,G,hfx,pfx,SGData,calcControls,parmDict):
         iFin = min(iBeg+blkSize,nRef)
         refl = refDict['RefList'][iBeg:iFin]    #array(blkSize,nItems)
         H = refl.T[:3]                          #array(blkSize,3)
-        H = np.squeeze(np.inner(H.T,TwinLaw))   #maybe array(blkSize,nTwins,3) or (blkSize,3)
+        H = np.inner(H.T,TwinLaw)
+        H = np.squeeze(H,axis=1)   #maybe array(blkSize,nTwins,3) or (blkSize,3)
         TwMask = np.any(H,axis=-1)
         if TwinLaw.shape[0] > 1 and TwDict: #need np.inner(TwinLaw[?],TwDict[iref][i])*TwinInv[i]
             for ir in range(blkSize):