Changeset 4887

Timestamp:

Apr 19, 2021 9:50:52 PM (2 years ago)

Author:

toby

Message:

deal with 0 on elem sym; save binary path; support ..._exec in config

Location:

trunk

Files:

• GSASIIElem.py (modified) (1 diff)
• GSASIIctrlGUI.py (modified) (5 diffs)
• GSASIIpath.py (modified) (5 diffs)

trunk/GSASIIElem.py

@@ -216 +216 @@
     if El not in atmdata.XrayFF and El not in atmdata.MagFF:
         if ElS not in atmdata.XrayFF:
-            print('Atom type '+El+' not found, using H')
-            ElS = 'H'
-#            return # not sure what this element should be!
+            if ElS.endswith('0') and ElS[:-1] in atmdata.XrayFF:
+                ElS = ElS[:-1]
+            else:
+                ElS = 'H'
         print('Atom type '+El+' not found, using '+ElS)
         El = ElS

trunk/GSASIIctrlGUI.py

@@ -5877 +5877 @@
             self.OnChange()
         dlg.Destroy()
+
+    def onSelExec(self,event):
+        'Select an executable file from a menu'
+        var = self.choice[0]
+        is_exe = lambda fpath: os.path.isfile(fpath) and os.access(fpath, os.X_OK)
+        defD = defF = ''
+        if self.vars[var][1] is not None and os.path.exists(self.vars[var][1]):
+            defD,defF=os.path.split(self.vars[var][1])
+        repeat = True
+        while repeat:
+            repeat = False
+            if sys.platform == "win32":
+                dlg = wx.FileDialog(self, "Choose a .exe file:",
+                                defaultDir=defD,defaultFile=defF,
+                                style=wx.FD_DEFAULT_STYLE|wx.FD_FILE_MUST_EXIST,
+                                wildcard="Executable files|*.exe")
+            else:
+                dlg = wx.FileDialog(self, "Choose an executable image:",
+                                defaultDir=defD,defaultFile=defF,
+                                style=wx.FD_DEFAULT_STYLE|wx.FD_FILE_MUST_EXIST)
+            if dlg.ShowModal() == wx.ID_OK:
+                val = dlg.GetPath()
+                if os.path.exists(val) and is_exe(val):
+                    self.vars[var][1] = val
+                    self.strEd.SetValue(self.vars[var][1])
+                    self.OnChange()
+                else:
+                    dlg.Destroy()
+                    G2MessageBox(self,'File not found or not executable',
+                                     'Invalid file')
+                    repeat = True
+                    continue
+        dlg.Destroy()
+
         
     def OnSelection(self):
-        'show a selected variable'
+        'show a selected variable and allow it to be changed'
         def OnNewColorBar(event):
             self.vars['Contour_color'][1] = self.colSel.GetValue()
@@ -5927 +5961 @@
             if var.endswith('_directory') or var.endswith('_location'):
                 btn = wx.Button(self,wx.ID_ANY,'Select from dialog...')
+                btn.Bind(wx.EVT_BUTTON,self.onSelDir)
+                sz = (400,-1)
+            elif var.endswith('_exec'):
+                btn = wx.Button(self,wx.ID_ANY,'Select from dialog...')
+                btn.Bind(wx.EVT_BUTTON,self.onSelExec)
                 sz = (400,-1)
             else:
@@ -5951 +5990 @@
                 if self.vars[var][1] is not None:
                     self.strEd.SetValue(self.vars[var][1])
-                self.varsizer.Add(self.strEd, 0, wx.ALIGN_CENTRE|wx.ALL, 5)
-            if btn:
-                btn.Bind(wx.EVT_BUTTON,self.onSelDir)
-                self.varsizer.Add(btn, 0, wx.ALIGN_CENTRE|wx.ALL, 5) 
+                if btn:
+                    self.varsizer.Add(self.strEd, 0, wx.ALL|wx.EXPAND, 5)
+                    self.varsizer.Add(btn, 0, wx.ALIGN_CENTRE|wx.ALL, 5)
+                else:
+                    self.varsizer.Add(self.strEd, 0, wx.ALIGN_CENTRE|wx.ALL, 5)
         # button for reset to default value
         lbl = "Reset to Default"
@@ -7248 +7288 @@
 # Deal with Origin 1/2 ambiguities ################################################################################
 def ChooseOrigin(G2frame,rd):    
+    G2elem.SetupGeneral(rd.Phase,G2frame.dirname)
     # make copy of Phase but shift atoms Origin 1->2
     O2Phase = copy.deepcopy(rd.Phase)
@@ -7285 +7326 @@
             if i: txt += ', '
             txt += '{}*{}'.format(cellContents[k],k)
-        G2elem.SetupGeneral(phObj,G2frame.dirname)
         den,_ = G2mth.getDensity(phObj['General'])
         txt += "\n   Density {:.2f} g/cc\n".format(den)

trunk/GSASIIpath.py

@@ -1012 +1012 @@
 
 BinaryPathLoaded = False
+binaryPath = ''
 def SetBinaryPath(printInfo=False, loadBinary=True):
     '''
@@ -1020 +1021 @@
     '''
     # do this only once no matter how many times it is called
-    global BinaryPathLoaded
+    global BinaryPathLoaded,binaryPath
     if BinaryPathLoaded: return
     try:
@@ -1057 +1058 @@
     if binpath:                                            # were GSAS-II binaries found
         sys.path.insert(0,binpath)
+        binaryPath = binpath
         if printInfo:
             print('GSAS-II binary directory: {}'.format(binpath))
@@ -1074 +1076 @@
                 print('GSAS-II binary directory: {}'.format(binpath))
             sys.path.insert(0,binpath)
+            binaryPath = binpath
             BinaryPathLoaded = True
         # this must be imported before anything that imports any .pyd/.so file for GSASII
@@ -1107 +1110 @@
                 if TestSPG(fpth):
                     sys.path.insert(0,binpath)
+                    binaryPath = binpath
                     if printInfo:
                         print('\n'+75*'*')