Changeset 1612

Timestamp:

Dec 18, 2014 8:51:33 AM (9 years ago)

Author:

vondreele

Message:

Set up SS atom defaults
fix "config" error

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (11 diffs)
• GSASIIspc.py (modified) (5 diffs)

trunk/GSASIIphsGUI.py

@@ -270 +270 @@
                             generalData['SuperSg'] = SetDefaultSSsymbol()
                             generalData['SSGData'] = G2spc.SSpcGroup(generalData['SGData'],generalData['SuperSg'])[1]
+                    pages = [G2frame.dataDisplay.GetPageText(PageNum) for PageNum in range(G2frame.dataDisplay.GetPageCount())]
+                    if 'Wave Data' not in pages:
+                        G2frame.waveData = wx.ScrolledWindow(G2frame.dataDisplay)
+                        G2frame.dataDisplay.InsertPage(3,G2frame.waveData,'Wave Data')
                     wx.CallAfter(UpdateGeneral)
                 else:
@@ -1002 +1006 @@
 ################################################################################
 
+    SSdefault = {'SS1':{'waveType':'Fourier','crenelType':None,'Sfrac':[],'Spos':[],'Sadp':[],'Smag':[]}}
     def FillAtomsGrid(Atoms):
         '''Display the contents of the Atoms tab
@@ -1380 +1385 @@
             for item in Items:
                 G2frame.dataFrame.AtomsMenu.Enable(item,False)
-
         AAchoice = ": ,ALA,ARG,ASN,ASP,CYS,GLN,GLU,GLY,HIS,ILE,LEU,LYS,MET,PHE,PRO,SER,THR,TRP,TYR,VAL,MSE,HOH,UNK"
         Types = [wg.GRID_VALUE_STRING,wg.GRID_VALUE_STRING,wg.GRID_VALUE_CHOICE+": ,X,XU,U,F,FX,FXU,FU",]+ \
@@ -1436 +1440 @@
             atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
         elif generalData['Type'] in ['modulated','magnetic']:
-            atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,atId,[],[],[],[]])
+            atomData.append([Name,El,'',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,atId,[],[],SSdefault])
         SetupGeneral()
         if 'Atoms' in data['Drawing']:            
@@ -1531 +1535 @@
                 atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,'I',0.01,0,0,0,0,0,0,atId])
             elif generalData['Type'] in ['modulated','magnetic']:
-                atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,atId,[],[],[],[]])
+                atomData.insert(indx,['UNK','UNK','',x,y,z,1,Sytsym,Mult,0,'I',0.01,0,0,0,0,0,0,atId,[],[],SSdefault])
             SetupGeneral()
 
@@ -2001 +2005 @@
             atomSizer.Add(waveType,0,WACV)
             axchoice = ['x','y','z']
-            atomSizer.Add(wx.StaticText(waveData,label=' Show contour map for axis:'),0,WACV)
-            mapSel = wx.ComboBox(waveData,value=' ',choices=axchoice,
-                style=wx.CB_READONLY|wx.CB_DROPDOWN)
-            mapSel.Bind(wx.EVT_COMBOBOX,OnShowWave)
-            Indx[mapSel.GetId()] = atom
-            atomSizer.Add(mapSel,0,WACV)
+            if len(Map['rho']):
+                atomSizer.Add(wx.StaticText(waveData,label=' Show contour map for axis:'),0,WACV)
+                mapSel = wx.ComboBox(waveData,value=' ',choices=axchoice,
+                    style=wx.CB_READONLY|wx.CB_DROPDOWN)
+                mapSel.Bind(wx.EVT_COMBOBOX,OnShowWave)
+                Indx[mapSel.GetId()] = atom
+                atomSizer.Add(mapSel,0,WACV)
             return atomSizer
             
@@ -2037 +2042 @@
                 del atomData[iatm][-1][SS][item][iwave]
                 UpdateWavesData()                
-                
+            
             waveSizer = wx.BoxSizer(wx.VERTICAL)
             waveHead = wx.BoxSizer(wx.HORIZONTAL)
@@ -2086 +2091 @@
                 Map['MapType'] = mapType.GetValue()
                 
-            Map = generalData['4DmapData']
             Map['Resolution'] = 0.25
             refList = data['Histograms'].keys()
@@ -2104 +2108 @@
             
         Indx = {}
+        waveData = G2frame.waveData
         G2frame.dataFrame.SetStatusText('')
         generalData = data['General']
@@ -2110 +2115 @@
         cx,ct,cs,cia = generalData['AtomPtrs']
         atomData = data['Atoms']
+        Map = generalData['4DmapData']
         if waveData.GetSizer():
             waveData.GetSizer().Clear(True)
@@ -5815 +5821 @@
     Pages.append('Atoms')
     if data['General']['Type'] in ['modulated','magnetic']:
-        waveData = wx.ScrolledWindow(G2frame.dataDisplay)
-        G2frame.dataDisplay.AddPage(waveData,'Wave Data')
+        G2frame.waveData = wx.ScrolledWindow(G2frame.dataDisplay)
+        G2frame.dataDisplay.AddPage(G2frame.waveData,'Wave Data')
         Pages.append('Wave Data')        
     drawOptions = wx.ScrolledWindow(G2frame.dataDisplay)

trunk/GSASIIspc.py

@@ -22 +22 @@
 import sys
 import os.path as ospath
-import config
 
 import GSASIIpath
@@ -30 +29 @@
 npsind = lambda x: np.sin(x*np.pi/180.)
 npcosd = lambda x: np.cos(x*np.pi/180.)
+DEBUG = True
     
 ################################################################################
@@ -878 +878 @@
     if E:
         SSGData['SSGOps'] = Result
-        if config.debug:
+        if DEBUG:
             print 'Super spacegroup operators for '+SSGData['SSpGrp']
             for Op in Result:
@@ -1454 +1454 @@
         CSI['Sadp'][0] = [-1,-1,-1,-1,-1,-1, 0,1,2,3,4,5,]
         return CSI        
-    print siteSym[0],OpText,SSOptext    
+    print siteSym,OpText,SSOptext    
     UniqAx = {'a':'a','b':'b','c':'g'}
     if SGData['SGLaue'] == '2/m':
@@ -1530 +1530 @@
     for i,idelt in enumerate(deltx):
         nxyz = (np.inner(sop[0],(xyz+idelt))+sop[1])%1.
-        xcos[i] = np.allclose((xyz+idelt)%1.,nxyz,1.e-6)
-        xsin[i] = np.allclose((xyz-idelt)%1.,nxyz,1.e-6)
+        print 'nxyz',i,nxyz
+        xsin[i] = np.equal((xyz-idelt)%1.,nxyz)[i]
+        print 'sin',(xyz-idelt)%1.
+        xcos[i] = np.equal((xyz+idelt)%1.,nxyz)[i]
+        print 'cos',(xyz+idelt)%1.
     print CSI['Spos'][0]
     print xsin,xcos
     for i,idelt in enumerate(deltu):
-        nuij = U2Uij(np.inner(sop[0],np.inner(Uij2U(uij+idelt),sop[0])))
-        ucos[i] = np.allclose((uij+idelt),nuij,1.e-6)
-        usin[i] = np.allclose((uij-idelt),nuij,1.e-6)
+        nuij = U2Uij(np.inner(sop[0],np.inner(np.abs(Uij2U(uij+idelt)),sop[0])))
+        usin[i] = np.equal(np.abs(uij-idelt),nuij)[i]
+        ucos[i] = np.equal(np.abs(uij+idelt),nuij)[i]
     print CSI['Sadp'][0]
     print usin,ucos