Changeset 3590

Timestamp:

Sep 9, 2018 7:57:33 PM (5 years ago)

Author:

vondreele

Message:

make some definitions of missing histogram varbs
sort out transformation issues

Location:

trunk

Files:

• GSASIIlattice.py (modified) (1 diff)
• GSASIIobj.py (modified) (2 diffs)
• GSASIIphsGUI.py (modified) (4 diffs)
• GSASIIpwdGUI.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,Vvec)%1.
+        atom[cx:cx+3] = TransformXYZ(atom[cx:cx+3]-Uvec,invTrans.T,Vvec)%1.
         if atom[cia] == 'A':
             atom[cia+2:cia+8] = TransformU6(atom[cia+2:cia+8],Trans)

trunk/GSASIIobj.py

@@ -1475 +1475 @@
         'Displace([XY])' : 'Debye-Scherrer sample displacement \\1',
         'Lam' : 'Wavelength',
+        'I(L2)/I(L1)' : 'Ka2/Ka1 intensity ratio',
         'Polariz\.' : 'Polarization correction',
         'SH/L' : 'FCJ peak asymmetry correction',
@@ -1480 +1481 @@
         '([XYZ])$' : 'Cauchy instrument broadening \\1',
         'Zero' : 'Debye-Scherrer zero correction',
-        'nDebye' : 'Debye model background corr. terms',
-        'nPeaks' : 'Fixed peak background corr. terms',
+        'Shift' : 'Bragg-Brentano sample displ.',
+        'SurfRoughA' : 'Bragg-Brenano surface roughness A',
+        'SurfRoughB' : 'Bragg-Brenano surface roughness B',
+        'Tranparency' : 'Bragg-Brentano sample tranparency',
+        'DebyeA' : 'Debye model amplitude',
+        'DebyeR' : 'Debye model radius',
+        'DebyeU' : 'Debye model Uiso',
         'RBV.*' : 'Vector rigid body parameter',
         'RBR.*' : 'Residue rigid body parameter',

trunk/GSASIIphsGUI.py

@@ -550 +550 @@
     '''Get user selected magnetic atoms after cell transformation
     '''
-    def __init__(self,parent,Atoms,atCodes,atMxyz,ifDelete=False):
-        wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection', 
+    def __init__(self,parent,Name,Atoms,atCodes,atMxyz,ifDelete=False):
+        wx.Dialog.__init__(self,parent,wx.ID_ANY,'Magnetic atom selection for '+Name, 
             pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE)
         self.panel = wx.Panel(self)         #just a dummy - gets destroyed in Draw!
@@ -2416 +2416 @@
                         CSI = G2spc.GetCSpqinel(SGData['SpnFlp'],dupDir)
                         atMxyz.append(CSI[0])
-                    dlg = UseMagAtomDialog(G2frame,Atoms,atCodes,atMxyz,ifDelete=False)
+                    dlg = UseMagAtomDialog(G2frame,SGData['MagSpGrp'],Atoms,atCodes,atMxyz,ifDelete=False)
                     try:
                         if dlg.ShowModal() == wx.ID_YES:
@@ -2476 +2476 @@
             SGData = generalData['SGData']
             vvec = np.array([0.,0.,0.])
-            newPhase,atCodes = G2lat.TransformPhase(data,newPhase,magchoice['Trans'].T,magchoice['Uvec'],vvec,True)
+            newPhase,atCodes = G2lat.TransformPhase(data,newPhase,magchoice['Trans'],magchoice['Uvec'],vvec,True)
             Atoms = newPhase['Atoms']
-            aType = magchoice['aType']
             Atms = []
             AtCods = []
             atMxyz = []
             for ia,atom in enumerate(Atoms):
-                if aType and aType not in atom[1]:
+                if not len(G2elem.GetMFtable([atom[1],],[2.0,])):
                     continue
                 atom[0] += '_%d'%ia
@@ -2491 +2490 @@
                 AtCods.append(atCodes[ia])
                 atMxyz.append(CSI[0])
-            dlg = UseMagAtomDialog(G2frame,Atms,AtCods,atMxyz,ifDelete=True)
+            dlg = UseMagAtomDialog(G2frame,magchoice['Name'],Atms,AtCods,atMxyz,ifDelete=True)
             try:
                 opt = dlg.ShowModal()

trunk/GSASIIpwdGUI.py

@@ -3444 +3444 @@
             prompts=[' kx as fr.',' ky as fr.',' kz as fr.',' Use whole star',' Landau transition',' Give intermediate cells','preserve axes','test for mag. atoms'],
             values=kvec+[False,False,False,True,''],
-            limits=[['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],[True,False],[True,False],[True,False],[True,False],testAtoms],
+            limits=[['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4'],['0','1/2','1/3','1/4','3/2'],[True,False],[True,False],[True,False],[True,False],testAtoms],
             formats=['str','str','str','bool','bool','bool','bool','choice'])
         if dlg.ShowModal() == wx.ID_OK:
@@ -3488 +3488 @@
                     xyzs = G2spc.GenAtom(matm[3:6],SGData,False,Move=True)
                     for x in xyzs:
+#                        xyz = np.inner((x[0]-Uvec),invTrans.T)
                         xyz = G2lat.TransformXYZ(x[0]-Uvec,invTrans.T,np.zeros(3))%1.
                         SytSym,Mul,Nop,dupDir = G2spc.SytSym(xyz,phase['SGData'])