Changeset 2406

Timestamp:

Aug 3, 2016 8:14:47 PM (7 years ago)

Author:

vondreele

Message:

change spin flip from red/black to -1/1

Location:

trunk

Files:

• GSASIIphsGUI.py (modified) (2 diffs)
• GSASIIspc.py (modified) (2 diffs)
• imports/G2phase.py (modified) (1 diff)
• imports/G2pwd_BrukerRAW.py (modified) (4 diffs)

trunk/GSASIIphsGUI.py

@@ -720 +720 @@
                 Obj = event.GetEventObject()
                 isym = Indx[Obj.GetId()]
-                SGData['SGSpin'][isym] = Obj.GetValue()
+                spCode = {'red':-1,'black':1}
+                SGData['SGSpin'][isym] = spCode[Obj.GetValue()]
                 wx.CallAfter(UpdateGeneral)                               
 
@@ -734 +735 @@
             spinSizer = wx.BoxSizer(wx.HORIZONTAL)
             spinColor = ['black','red']
+            spCode = {-1:'red',1:'black'}
             for isym,sym in enumerate(GenSym):
                 spinSizer.Add(wx.StaticText(General,label='%s: '%(sym.strip())),0,WACV)                
-                spinOp = wx.ComboBox(General,value=SGData['SGSpin'][isym],choices=spinColor,
+                spinOp = wx.ComboBox(General,value=spCode[SGData['SGSpin'][isym]],choices=spinColor,
                     style=wx.CB_READONLY|wx.CB_DROPDOWN)                
                 Indx[spinOp.GetId()] = isym

trunk/GSASIIspc.py

@@ -99 +99 @@
         Trns = np.array(SGInfo[7][i])
         SGData['SGOps'].append([Mat,Trns])
-        if 'list' in str(type(SGInfo[8])):        #patch for old fortran bin?
+        if 'array' in str(type(SGInfo[8])):        #patch for old fortran bin?
             SGData['SGGen'].append(int(SGInfo[8][i]))
-        SGData['SGSpin'].append('black')
+        SGData['SGSpin'].append(1)
     if SGData['SGLaue'] in '-1':
         SGData['SGSys'] = SysSym[0]
@@ -643 +643 @@
     magSym = SGData['SpGrp'].split()
     if len(SpnFlp) == 1:
-        if 'red' == SpnFlp[-1]:
+        if SpnFlp[-1] == -1:
             magSym[1] += "'"
-        return ' '.join(magSym) 
-                   
+        return ' '.join(magSym)
+    if SGLaue in ['mmm','4/mmm','6/mmm']:
+        for i in [0,1,2]:
+            if SpnFlp[i] < 0:  
+                magSym[i+1] += "'"
+    elif SGLaue in ['2/m','4/m','6/m']:
+        for i in [0,1]:
+            if SpnFlp[i] < 0:  
+                magSym[i+1] += "'"
         
     return ' '.join(magSym)

trunk/imports/G2phase.py

@@ -261 +261 @@
                     self.warnings += "Change this in phase's General tab."                       
             elif 'SPNFLP' in key:
-                spin = {'1':'black','-1':'red'}
-                SpnFlp = [spin[s.strip()] for s in EXPphase[key].split()]                
+                SpnFlp = [int(s) for s in EXPphase[key].split()]                
             elif 'OD    ' in key:
                 SHdata = EXPphase[key].split() # may not have all 9 values

trunk/imports/G2pwd_BrukerRAW.py

@@ -8 +8 @@
 ########### SVN repository information ###################
 '''
-*Module G2pwd_xye: Topas .xye data*
+*Module G2pwd_BrukerRAW: Bruker 3 & 4 .raw data*
 ------------------------------------
 
-Routine to read in powder data from a Topas-compatible .xye file
+Routine to read in powder data from a Bruker 3 & 4 .raw file
 
 '''
@@ -43 +43 @@
         elif head == 'RAW1.01':
             self.formatName = 'Bruker RAW ver. 3'
+        elif head == 'RAW4.00':
+            self.formatName = 'Bruker RAW ver. 4'
         else:
             self.errors = 'Unexpected information in header: '
@@ -101 +103 @@
                 traceback.print_exc(file=sys.stdout)
                 return False
-                
-                
         elif 'ver. 3' in self.formatName:
             try:
@@ -155 +155 @@
                 return False
             
+        elif 'ver. 4' in self.formatName:   #does not work - format still elusive
+            try:
+                File.seek(12)   #ok
+                self.comments.append('Date='+File.read(10))
+                self.comments.append('Time='+File.read(10))
+                File.seek(144)
+                self.comments.append('Sample='+File.read(60))
+                File.seek(564)  # where is it?
+                radius = st.unpack('<f',File.read(4))[0]
+                self.comments.append('Gonio. radius=%.2f'%(radius))
+                self.Sample['Gonio. radius'] = radius
+                File.seek(516)  #ok
+                self.comments.append('Anode='+File.read(4))
+                File.seek(472)  #ok
+                self.comments.append('Ka mean=%.5f'%(st.unpack('<d',File.read(8))[0]))
+                self.comments.append('Ka1=%.5f'%(st.unpack('<d',File.read(8))[0]))
+                self.comments.append('Ka2=%.5f'%(st.unpack('<d',File.read(8))[0]))
+                self.comments.append('Kb=%.5f'%(st.unpack('<d',File.read(8))[0]))
+                self.comments.append('Ka2/Ka1=%.5f'%(st.unpack('<d',File.read(8))[0]))
+                File.seek(pos)  #deliberate fail here - pos not known from file contents
+                self.idstring = ospath.basename(filename) + ' Scan '+str(1)
+                nSteps = int(st.unpack('<i',File.read(4))[0])
+                t = st.unpack('<d',File.read(8))[0]
+                start2Th = st.unpack('<d',File.read(8))[0]
+                File.seek(pos+176)
+                step = st.unpack('<d',File.read(8))[0]
+                pos += headLen      #position at start of data block
+                File.seek(pos)                                    
+                x = np.array([start2Th+i*step for i in range(nSteps)])
+                y = np.array([max(1.,st.unpack('<f',File.read(4))[0]) for i in range(nSteps)])
+                w = 1./y
+                self.powderdata = [x,y,w,np.zeros(nSteps),np.zeros(nSteps),np.zeros(nSteps)]
+                File.close()
+            except Exception as detail:
+                self.errors += '\n  '+str(detail)
+                print self.formatName+' read error:'+str(detail) # for testing
+                import traceback
+                traceback.print_exc(file=sys.stdout)
+                return False
+            
         return True