Changeset 383


Ignore:
Timestamp:
Oct 5, 2011 1:40:37 PM (10 years ago)
Author:
vondreele
Message:

small fixes

Location:
trunk
Files:
3 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASIIgrid.py

    r375 r383  
    561561    mainSizer.Add(wx.StaticText(self.dataDisplay,label=' Refinement Controls:'),0,wx.ALIGN_CENTER_VERTICAL)
    562562    LSSizer = wx.FlexGridSizer(cols=6,vgap=5,hgap=5)
    563     LSSizer.Add(wx.StaticText(self.dataDisplay,label='Refinement derivatives: '),0,wx.ALIGN_CENTER_VERTICAL)
     563    LSSizer.Add(wx.StaticText(self.dataDisplay,label=' Refinement derivatives: '),0,wx.ALIGN_CENTER_VERTICAL)
    564564    Choice=['analytic','numeric']
    565565    derivSel = wx.ComboBox(parent=self.dataDisplay,value=data['deriv type'],choices=Choice,
  • trunk/GSASIIplot.py

    r373 r383  
    341341                PlotPatterns(self)
    342342            else:                                                   #picked a limit line
     343                self.itemPicked = pick
     344        elif self.PatternTree.GetItemText(PickId) == 'Reflection Lists':
     345            if ind.all() == [0]:                                    #picked a limit line
    343346                self.itemPicked = pick
    344347       
  • trunk/GSASIIstruct.py

    r380 r383  
    344344        return [pfx+'A0',pfx+'A3']                       
    345345    elif SGData['SGLaue'] in ['m3m','m3']:
    346         return [pfx+'A0']
     346        return [pfx+'A0',]
    347347       
    348348           
     
    412412        phaseDict.update({pfx+'A0':A[0],pfx+'A1':A[1],pfx+'A2':A[2],pfx+'A3':A[3],pfx+'A4':A[4],pfx+'A5':A[5]})
    413413        if cell[0]:
    414             phaseVary = cellVary(pfx,SGData)
     414            phaseVary += cellVary(pfx,SGData)
    415415        if Print: print '\n Unit cell: a =','%.5f'%(cell[1]),' b =','%.5f'%(cell[2]),' c =','%.5f'%(cell[3]), \
    416416            ' alpha =','%.3f'%(cell[4]),' beta =','%.3f'%(cell[5]),' gamma =', \
     
    18791879                raise Exception    #no TOF yet
    18801880#do atom derivatives -  for F,X & U so far             
    1881             atNames = [pfx+'Afrac',pfx+'dAx',pfx+'dAy',pfx+'dAz',pfx+'AUiso',
    1882                 pfx+'AU11',pfx+'AU22',pfx+'AU33',pfx+'AU12',pfx+'AU13',pfx+'AU23']
    1883             for atname in atNames:
    1884                 for name in varylist:
    1885                     if atname in name:
    1886                         dMdv[varylist.index(name)] += dFdvDict[name][iref]*dervDict['int']/refl[9]
    1887            
     1881            corr = dervDict['int']/refl[9]
     1882            for name in varylist:
     1883                try:
     1884                    aname = name.split(pfx)[1][:2]
     1885                    if aname in ['Af','dA','AU']:
     1886                         dMdv[varylist.index(name)] += dFdvDict[name][iref]*corr
     1887                except IndexError:
     1888                    pass
    18881889    return dMdv   
    18891890                   
     
    20002001                args=([Histograms,Phases],parmDict,varyList,calcControls,pawleyLookup,dlg))
    20012002            ncyc = int(result[2]['nfev']/len(varyList))
    2002         table = dict(zip(varyList,zip(values,result[0],(result[0]-values))))
    2003         for item in table: print item,table[item]               #useful debug - are things shifting?
     2003#        table = dict(zip(varyList,zip(values,result[0],(result[0]-values))))
     2004#        for item in table: print item,table[item]               #useful debug - are things shifting?
    20042005        runtime = time.time()-begin
    20052006        chisq = np.sum(result[2]['fvec']**2)
     
    20662067            exit()
    20672068        GPXpath = ospath.dirname(arg[1])
    2068         Refine(GPXfile)
     2069        Refine(GPXfile,None)
    20692070    else:
    20702071        print 'ERROR - missing filename'
Note: See TracChangeset for help on using the changeset viewer.