Changeset 1589

Timestamp:

Dec 1, 2014 12:39:26 PM (9 years ago)

Author:

toby

Message:

2 bugs: import phase w/invalid element; prevent 3 overlapped buttons for H in Periodic table

Location:

trunk

Files:

• ElementTable.py (modified) (1 diff)
• GSASIIElem.py (modified) (1 diff)
• GSASIIElemGUI.py (modified) (1 diff)
• GSASIIphsGUI.py (modified) (3 diffs)

trunk/ElementTable.py

@@ -21 +21 @@
 ElTable = [
     (["H","H-1","D","D-1","T","T-1"],0,0, "Hydrogen",    White,           0.0000,(255,255,255)),
-    (["D","D-1"],                  0,0, "Deuterium",   White,           0.0000,(255,255,255)),
-    (["T","T-1"],                  0,0, "Tritium",     White,           0.0000,(255,255,255)),
+    (["D","D-1"],                  -1,-1, "Deuterium",   White,           0.0000,(255,255,255)),
+    (["T","T-1"],                  -1,-1, "Tritium",     White,           0.0000,(255,255,255)),
     (["He",],                     17,0, "Helium",      Noblecolor,      0.0000,(217,255,255)),
     (["Li","Li+1"],                0,1, "Lithium",     Alkcolor,        0.0004,(204,128,255)),

trunk/GSASIIElem.py

@@ -161 +161 @@
     AtomInfo = {}
     ElS = getElSym(El)
+    if El not in atmdata.XrayFF:
+        if ElS not in atmdata.XrayFF:
+            print('Atom type '+El+' not found, using UNK')
+            return # not sure what this element should be!
+        print('Atom type '+El+' not found, using '+ElS)
+        El = ElS
     AtomInfo.update(dict(zip(['Drad','Arad','Vdrad','Hbrad'],atmdata.AtmSize[ElS])))
     AtomInfo['Symbol'] = El

trunk/GSASIIElemGUI.py

@@ -38 +38 @@
         i=0
         for E in ET.ElTable:
+            if E[1] < 0: continue
             if self.oneOnly:
                 color=E[4]

trunk/GSASIIphsGUI.py

@@ -142 +142 @@
         generalData['Color'] = []
         generalData['Mydir'] = G2frame.dirname
+        badList = {}
         for atom in atomData:
             atom[ct] = atom[ct].lower().capitalize()              #force to standard form
@@ -148 +149 @@
             elif atom[ct] != 'UNK':
                 Info = G2elem.GetAtomInfo(atom[ct])
+                if not Info:
+                    if atom[ct] not in badList:
+                        badList[atom[ct]] = 0
+                    badList[atom[ct]] += 1
+                    atom[ct] = 'UNK'
+                    continue
+                atom[ct] = Info['Symbol'] # N.B. symbol might be changed by GetAtomInfo
                 generalData['AtomTypes'].append(atom[ct])
                 generalData['Z'] = Info['Z']
@@ -161 +169 @@
                 generalData['NoAtoms'][atom[ct]] = atom[cs-1]*float(atom[cs+1])
                 generalData['Color'].append(Info['Color'])
+        if badList:
+            msg = 'Warning: element symbol(s) not found:'
+            for key in badList:
+                msg += '\n\t' + key
+                if badList[key] > 1:
+                    msg += ' (' + str(badList[key]) + ' times)'
+            wx.MessageBox(msg,caption='Element symbol error')
         F000X = 0.
         F000N = 0.