Changeset 3295 for trunk/GSASIIphsGUI.py

Timestamp:

Feb 22, 2018 11:01:07 AM (5 years ago)

Author:

vondreele

Message:

remove superfluous calls to SpcGroup? after SGData has been defined
add 3rd row magnetic form factors
add contour plots for projections of mustrain, size, % 3D pole distribution
improve quality of these surfaces

File:

• trunk/GSASIIphsGUI.py (modified) (10 diffs)

trunk/GSASIIphsGUI.py

@@ -2499 +2499 @@
                 ci = colLabels.index('I/A')
                 ID = atomData[r][ci+8]
+                SGData = generalData['SGData']
                 if Atoms.GetColLabelValue(c) in ['x','y','z']:
                     ci = colLabels.index('x')
@@ -2506 +2507 @@
                     SScol = colLabels.index('site sym')
                     Mulcol = colLabels.index('mult')
-                    E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
                     Sytsym,Mult = G2spc.SytSym(XYZ,SGData)[:2]
                     atomData[r][SScol] = Sytsym
@@ -2556 +2556 @@
                     ci = colLabels.index('I/A')
                     atomData[r][c] = atomData[r][c].replace(rbAtmDict.get(atomData[r][ci+8],''),'')
+                elif Atoms.GetColLabelValue(c) in ['Mx','My','Mz']:
+                    value = atomData[r][c]
+                    cx = colLabels.index('x')
+                    SpnFlp = generalData['SGData']['SpnFlp']
+                    SytSym,Mul,Nop,dupDir = G2spc.SytSym(atomData[r][cx:cx+3],SGData)
+                    CSI = G2spc.GetCSpqinel(SytSym,SpnFlp,dupDir)
+                    iM = CSI[0][c-colLabels.index('Mx')]
+                    for i in range(3):
+                        if iM == CSI[0][i]:
+                            atomData[r][i+colLabels.index('Mx')] = value*CSI[1][i]
                 if 'Atoms' in data['Drawing']:
                     ci = colLabels.index('I/A')
@@ -2720 +2730 @@
                     if not SGData['SGGray']:
                         CSI = G2spc.GetCSpqinel(SytSym,SpnFlp,dupDir)
-#                    print (SytSym,Nop,SpnFlp[Nop],CSI,dupDir)
+                    print (SytSym,Nop,SpnFlp[Nop],CSI,dupDir)
                     for i in range(3):
                         ci = i+colM
@@ -2728 +2738 @@
                             Atoms.SetCellStyle(row,ci,WHITE,False)
                             Atoms.SetCellTextColour(row,ci,BLACK)
-                            
                 if 'X' in rbExcl:
                     for c in range(0,colX+3):
@@ -2837 +2846 @@
         generalData = data['General']
         atId = ran.randint(0,sys.maxsize)
-        E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
+        SGData = generalData['SGData']
         Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)[:2]
         if generalData['Type'] == 'macromolecular':
@@ -3086 +3095 @@
         atomData = data['Atoms']
         generalData = data['General']
-        E,SGData = G2spc.SpcGroup(generalData['SGData']['SpGrp'])
+        SGData = generalData['SGData']
         Sytsym,Mult = G2spc.SytSym([x,y,z],SGData)[:2]
         atId = ran.randint(0,sys.maxsize)
@@ -3178 +3187 @@
         atomData = data['Atoms']
         generalData = data['General']
+        ifMag = False
         colLabels = [Atoms.GetColLabelValue(c) for c in range(Atoms.GetNumberCols())]
         ci = colLabels.index('I/A')
@@ -3183 +3193 @@
         if generalData['Type'] == 'magnetic':
             choices += ['Mx','My','Mz',]
+            ifMag = True
         dlg = wx.SingleChoiceDialog(G2frame,'Select','Atom parameter',choices)
         parm = ''
@@ -3191 +3202 @@
         dlg.Destroy()
         if parm in ['Type']:
-            dlg = G2elemGUI.PickElement(G2frame)
+            dlg = G2elemGUI.PickElement(G2frame,ifMag=ifMag)
             if dlg.ShowModal() == wx.ID_OK:
                 if dlg.Elem not in ['None']: