Changeset 4210

Timestamp:

Dec 18, 2019 3:44:47 AM (4 years ago)

Author:

vondreele

Message:

fix bad DifC name in MakeInst?
Add start on MakeRMCPdat routine - makes a dummy .testdat file not usable in RMCProfile at present

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (8 diffs)
• GSASIIpwd.py (modified) (2 diffs)

trunk/GSASIIphsGUI.py

@@ -1089 +1089 @@
     def __init__(self,parent,Name,Phase):
         title = 'RMCProfile setup'
-        wx.Dialog.__init__(self,parent,wx.ID_ANY,title, 
+        wx.Dialog.__init__(self,parent,wx.ID_ANY,title,size=(500,500),
             pos=wx.DefaultPosition,style=wx.DEFAULT_DIALOG_STYLE|wx.RESIZE_BORDER)
         self.panel = wxscroll.ScrolledPanel(self)         #just a dummy - gets destroyed in Draw!
@@ -1099 +1099 @@
         self.atSeq = self.aTypes[:]
         self.histogram = ''
-        self.metadata = {'title':'none','owner':'no one','date':str(time.ctime()),
-                         'material':'nothing','comment':'none ','source':'nowhere'}
+        self.files = {'Neutron real space data; G(r): ':['',0.01,'G(R)'],
+                      'Neutron reciprocal space data; F(Q): ':['',0.01,'F(Q)'],
+                      'Neutron reciprocal space data; S(Q): ':['',0.01,'S(Q)'],
+                      'Xray real space data; G(r): ':['',0.01,'G(R)'],
+                      'Xray reciprocal space data; F(Q): ':['',0.01,'F(Q)'],}
+        self.metadata = {'title':'none','owner':'no one','date':str(time.ctime()),'temperature':'300K',
+            'material':'nothing','phase':'vacuum','comment':'none ','source':'nowhere'}
         self.Draw()
         
@@ -1123 +1128 @@
         def OnStrain(event):
             self.UseSampBrd[1] = strain.GetValue()
+            
+        def OnFileSel(event):
+            Obj = event.GetEventObject()
+            fil = Indx[Obj.GetId()]
+            dlg = wx.FileDialog(self.panel, 'Choose '+fil+'NB: do not change directory; must be a local file',
+                '.',style=wx.FD_OPEN,wildcard=fil+'(*.*)|*.*')
+            if dlg.ShowModal() == wx.ID_OK:
+                fName = os.path.split(dlg.GetPath())[1]
+                if os.path.exists(fName):
+                    self.files[fil][0] = fName
+                dlg.Destroy()
+            else:
+                dlg.Destroy()
+                return
+            self.Draw()
+            
         
         self.panel.Destroy()
-        self.panel = wxscroll.ScrolledPanel(self,style = wx.DEFAULT_DIALOG_STYLE)
+        self.panel = wxscroll.ScrolledPanel(self,style = wx.DEFAULT_DIALOG_STYLE,size=(500,500))
         mainSizer = wx.BoxSizer(wx.VERTICAL)
         mainSizer.Add(wx.StaticText(self.panel,label=' Setup for: %s'%self.Name),0,WACV)
@@ -1148 +1169 @@
         histograms = self.Phase['Histograms']
         histNames = list(histograms.keys())
-        mainSizer.Add(wx.StaticText(self.panel,label=' Select one histogram for processing:'),0,WACV)
+        mainSizer.Add(wx.StaticText(self.panel,label=' Select one histogram for Bragg processing:'),0,WACV)
         histo = wx.ComboBox(self.panel,choices=histNames,style=wx.CB_DROPDOWN|wx.TE_READONLY)        
         histo.Bind(wx.EVT_COMBOBOX,OnHisto)
@@ -1162 +1183 @@
         samSizer.Add(strain,0,WACV)
         mainSizer.Add(samSizer,0,WACV)
-        metalist = ['title','owner','material','comment','source']
+        mainSizer.Add(wx.StaticText(self.panel,label=' Select data for processing:'),0,WACV)
+        fileSizer = wx.FlexGridSizer(2,5,5)
+        for fil in self.files:
+            filSel = wx.Button(self.panel,label='Select')
+            filSel.Bind(wx.EVT_BUTTON,OnFileSel)
+            Indx[filSel.GetId()] = fil
+            fileSizer.Add(filSel,0,WACV)
+            fileSizer.Add(wx.StaticText(self.panel,label=fil+self.files[fil][0]),0,WACV)
+        mainSizer.Add(fileSizer,0,WACV)
+        mainSizer.Add(wx.StaticText(self.panel,label=' Enter metadata items:'),0,WACV)
+        metalist = ['title','owner','material','phase','comment','source','temperature',]
         metaSizer = wx.FlexGridSizer(0,2,5,5)
         for item in metalist:
@@ -1184 +1215 @@
     def GetData(self):
         'Returns the values from the dialog'
-        return self.SuperCell,self.histogram,self.metadata,self.atSeq,self.UseSampBrd
+        return self.SuperCell,self.histogram,self.metadata,self.atSeq,self.UseSampBrd,self.files
         
     def OnOK(self,event):
@@ -4620 +4651 @@
             dlg = SetUpRMCProfileDialog(G2frame,Name=pName,Phase=data)
             if dlg.ShowModal() == wx.ID_OK:
-                superCell,histoName,meta,atSeq,useSamBrd = dlg.GetData()
+                superCell,histoName,meta,atSeq,useSamBrd,files = dlg.GetData()
                 PWId = G2gd.GetGPXtreeItemId(G2frame,G2frame.root,histoName)
                 if PWId:
-#                    Progress
-#                    print(useSamBrd)
-#                    print(data['Histograms'][histoName]['Size'])
-#                    print(data['Histograms'][histoName]['Mustrain'])
                     print(G2pwd.MakeInst(G2frame,pName,data,useSamBrd,PWId)+ ' written')
                     backfile = G2pwd.MakeBack(G2frame,pName,PWId)
@@ -4635 +4662 @@
                     print(G2pwd.MakeBragg(G2frame,pName,data,PWId)+ ' written')
                     print(G2pwd.MakeRMC6f(G2frame,pName,data,meta,atSeq,superCell,PWId)+ ' written')
+                    print(G2pwd.MakeRMCPdat(G2frame,pName,data,meta,atSeq,superCell,files,PWId)+ ' written')
                     print('RMCProfile file build completed')
                 else:

trunk/GSASIIpwd.py

@@ -2104 +2104 @@
     Ysb = 0.
     if 'T' in inst['Type'][1]:
-        difC = inst['DifC'][1]
+        difC = inst['difC'][1]
         if useSamBrd[0]:
             if 'ellipsoidal' not in Size[0]:    #take the isotropic term only
@@ -2242 +2242 @@
     fl.close()
     return fname
+
+def MakeRMCPdat(G2frame,Name,Phase,Meta,Atseq,Supercell,Files,PWId):
+    fname = Name+'.testdat'
+    fl = open(fname,'w')
+    fl.write('TITLE :: '+Name+'\n')
+    fl.write('MATERIAL :: '+Meta['material']+'\n')
+    fl.write('PHASE :: '+Meta['phase']+'\n')
+    fl.write('TEMPERATURE :: '+str(Meta['temperature'])+'\n')
+    fl.write('INVESTIGATOR :: '+Meta['owner']+'\n')
+    fl.write(' %% edit the following as needed\n')
+    fl.write('MINIMUM_DISTANCES ::   4.00  1.37  2.0    Angstrom\n')
+    fl.write('MAXIMUM_MOVES ::   0.05  0.10 Angstrom\n')
+    fl.write('R_SPACING ::  0.0200 Angstrom\n')
+    fl.write('PRINT_PERIOD :: 100\n')
+    fl.write('TIME_LIMIT ::     10.00 MINUTES\n')
+    fl.write('SAVE_PERIOD ::     1.00 MINUTES\n')
+    fl.write('ATOMS :: '+' '.join(Atseq)+'\n')
+    fl.write('FLAGS ::\n')
+    fl.write('  > NO_MOVEOUT\n')
+    fl.write('  > NO_SAVE_CONFIGURATIONS\n')
+    fl.write('  > NO_RESOLUTION_CONVOLUTION\n')
+    fl.write('INPUT_CONFIGURATION_FORMAT ::  rmc6f\n')
+    fl.write('SAVE_CONFIGURATION_FORMAT  ::  rmc6f\n')
+    
+    
+    
+    
+    fl.close()
+    return fname
+    
 
 def MakePDB(G2frame,Name,Phase,Atseq,Supercell):