Changeset 1323


Ignore:
Timestamp:
May 5, 2014 9:38:15 AM (11 years ago)
Author:
vondreele
Message:

resolve conflicts in G2grid, fix displat of Seq refinement of SASD data results (a couple more 'gets' needed). Small revisions to SASD tutorials.
Start implementation of SASD smearing correction.

Location:
trunk
Files:
24 edited

Legend:

Unmodified
Added
Removed

  • TabularUnified trunk/GSASIIgrid.py

    r1322 r1323  
    138138  wxADDSEQVAR,wxDELSEQVAR,wxEDITSEQVAR,
    139139  wxADDPARFIT,wxDELPARFIT,wxEDITPARFIT,wxDOPARFIT,
    140   wxID_SAVESASDSEQSEL,wxID_SAVESASDSEQSELCSV,wxID_PLOTSASDSEQSEL,
    141   wxADDSASDSEQVAR,wxDELSASDSEQVAR,wxEDITSASDSEQVAR,
    142 ] = [wx.NewId() for item in range(16)]
     140] = [wx.NewId() for item in range(10)]
    143141
    144142[ wxID_MODELCOPY,wxID_MODELFIT,wxID_MODELADD,wxID_ELEMENTADD,wxID_ELEMENTDELETE,
    … …  
    13031301            Indx[choice.GetId()] = isel
    13041302            choice.Bind(wx.EVT_COMBOBOX, OnSelection)
    1305             lineSizer.Add(choice,0,wx.ALIGN_CENTER)
     1303            lineSizer.Add(choice,0,WACV)
    13061304            mainSizer.Add(lineSizer)
    13071305        OkBtn = wx.Button(self.panel,-1,"Ok")
    … …  
    25442542        self.PostfillDataMenu()
    25452543           
    2546         # Sequential SASD results
    2547         self.SequentialSASDMenu = wx.MenuBar()
    2548         self.PrefillDataMenu(self.SequentialSASDMenu,helpType='Sequential',helpLbl='Sequential SASD Refinement')
    2549         self.SequentialSASDFile = wx.Menu(title='')
    2550         self.SequentialSASDMenu.Append(menu=self.SequentialSASDFile, title='Selected Cols')
    2551         self.SequentialSASDFile.Append(id=wxID_SAVESASDSEQSEL, kind=wx.ITEM_NORMAL,text='Save as text',
    2552             help='Save selected sequential SASD refinement results as a text file')
    2553         self.SequentialSASDFile.Append(id=wxID_SAVESASDSEQSELCSV, kind=wx.ITEM_NORMAL,text='Save as CSV',
    2554             help='Save selected sequential SASD refinement results as a CSV spreadsheet file')
    2555         self.SequentialSASDFile.Append(id=wxID_PLOTSASDSEQSEL, kind=wx.ITEM_NORMAL,text='Plot selected',
    2556             help='Plot selected sequential SASD refinement results')
    2557 #        self.SequentialPvars = wx.Menu(title='')
    2558 #        self.SequentialMenu.Append(menu=self.SequentialPvars, title='Pseudo Vars')
    2559 #        self.SequentialPvars.Append(
    2560 #            id=wxADDSEQVAR, kind=wx.ITEM_NORMAL,text='Add',
    2561 #            help='Add a new pseudo-variable')
    2562 #        self.SequentialPvars.Append(
    2563 #            id=wxDELSEQVAR, kind=wx.ITEM_NORMAL,text='Delete',
    2564 #            help='Delete an existing pseudo-variable')
    2565 #        self.SequentialPvars.Append(
    2566 #            id=wxEDITSEQVAR, kind=wx.ITEM_NORMAL,text='Edit',
    2567 #            help='Edit an existing pseudo-variable')
    2568         self.PostfillDataMenu()
    2569            
    25702544        # Powder
    25712545        self.HistMenu = wx.MenuBar()
    … …  
    39103884        for i,(key,val) in enumerate(zip(data[name]['varyList'],data[name]['variables'])):
    39113885            skey = striphist(key)
    3912             if skey in data[name]['newAtomDict']:
     3886            if skey in data[name].get('newAtomDict',{}):
    39133887                # replace coordinate shifts with equivalents from lookup table
    39143888                repkey,repval = data[name]['newAtomDict'][skey]
    39153889                parmDict[repkey] = repval
    39163890                modVaryList.append(repkey)
    3917             elif skey in data[name]['newCellDict']:
     3891            elif skey in data[name].get('newCellDict',{}):
    39183892                # replace recip. cell term shifts with equivalents from lookup table       
    39193893                repkey,repval = data[name]['newCellDict'][skey]
    … …  
    41584132
    41594133    # make dict of varied atom coords keyed by absolute position
    4160     newAtomDict = data[histNames[0]]['newAtomDict'] # dict with atom positions; relative & absolute
     4134    newAtomDict = data[histNames[0]].get('newAtomDict',{}) # dict with atom positions; relative & absolute
    41614135    # Possible error: the next might need to be data[histNames[0]]['varyList']
    41624136    # error will arise if there constraints on coordinates?
    … …  
    41674141    Dlookup = {} # provides the Ak term for each Dij term (where terms are refined)
    41684142    # N.B. These Dij vars are missing a histogram #
    4169     newCellDict = data[histNames[0]]['newCellDict']
     4143    newCellDict = data[histNames[0]].get('newCellDict',{})
    41704144    for item in newCellDict:
    41714145        if item in data['varyList']:
    … …  
    42374211    Types += [wg.GRID_VALUE_FLOAT+':10,3',]
    42384212    # add % change in Chi^2 in last cycle
    4239     colList += [[100.*data[name]['Rvals'].get('DelChi2',-1) for name in histNames]]
    4240     colSigs += [None]
    4241     colLabels += [u'\u0394\u03C7\u00B2 (%)']
    4242     Types += [wg.GRID_VALUE_FLOAT,]
     4213    if 'SASD' not in histNames[0]:
     4214        colList += [[100.*data[name]['Rvals'].get('DelChi2',-1) for name in histNames]]
     4215        colSigs += [None]
     4216        colLabels += [u'\u0394\u03C7\u00B2 (%)']
     4217        Types += [wg.GRID_VALUE_FLOAT,]
    42434218    deltaChiCol = len(colLabels)-1
    42444219    # add changing sample parameters to table
    … …  
    43464321    parmDict = dict(zip(colLabels,zip(*colList)[0])) # scratch dict w/all values in table
    43474322    parmDict.update(
    4348         {var:val for var,val in data[name]['newCellDict'].values()} #  add varied reciprocal cell terms
     4323        {var:val for var,val in data[name].get('newCellDict',{}).values()} #  add varied reciprocal cell terms
    43494324    )
    43504325    name = histNames[0]
    … …  
    43584333        }
    43594334    # add recip cell coeff. values
    4360     depVarDict.update({var:val for var,val in data[name]['newCellDict'].values()})
     4335    depVarDict.update({var:val for var,val in data[name].get('newCellDict',{}).values()})
    43614336   
    43624337    G2frame.dataDisplay = GSGrid(parent=G2frame.dataFrame)
    … …  
    43754350        G2frame.dataFrame.setSizePosLeft([700,350])
    43764351    # highlight unconverged shifts
    4377     for row,name in enumerate(histNames):
    4378         deltaChi = G2frame.SeqTable.GetValue(row,deltaChiCol)
    4379         if deltaChi > 10.:
    4380             G2frame.dataDisplay.SetCellStyle(row,deltaChiCol,color=wx.Color(255,0,0))
    4381         elif deltaChi > 1.0:
    4382             G2frame.dataDisplay.SetCellStyle(row,deltaChiCol,color=wx.Color(255,255,0))
     4352    if 'SASD' not in histNames[0]:
     4353        for row,name in enumerate(histNames):
     4354            deltaChi = G2frame.SeqTable.GetValue(row,deltaChiCol)
     4355            if deltaChi > 10.:
     4356                G2frame.dataDisplay.SetCellStyle(row,deltaChiCol,color=wx.Color(255,0,0))
     4357            elif deltaChi > 1.0:
     4358                G2frame.dataDisplay.SetCellStyle(row,deltaChiCol,color=wx.Color(255,255,0))
    43834359    G2frame.dataDisplay.InstallGridToolTip(GridSetToolTip)
    43844360    #======================================================================
    … …  
    43864362    #======================================================================
    43874363
    4388 def UpdateSASDSeqResults(G2frame,data,prevSize=None):
    4389    
    4390     def GetColumnInfo(col):
    4391         '''returns column label, lists of values and errors (or None) for each column in the table.
    4392         label is reformatted from Unicode to MatPlotLib
    4393         '''
    4394         plotName = plotSpCharFix(G2frame.SeqTable.GetColLabelValue(col))
    4395         collist = [float(i) for i in colList[col]]
    4396         return plotName,collist,colSigs[col]
    4397            
    4398     def GetSampleParms():
    4399         '''Make a dictionary of the sample parameters are not the same over the
    4400         refinement series.
    4401         '''
    4402         sampleParmDict = {'Temperature':[],'Pressure':[],
    4403                           'FreePrm1':[],'FreePrm2':[],'FreePrm3':[],}
    4404         sampleParm = {}
    4405         for name in histNames:
    4406             Id = GetPatternTreeItemId(G2frame,G2frame.root,name)
    4407             sampleData = G2frame.PatternTree.GetItemPyData(GetPatternTreeItemId(G2frame,Id,'Sample Parameters'))
    4408             for item in sampleParmDict:
    4409                 sampleParmDict[item].append(sampleData[item])
    4410         for item in sampleParmDict:
    4411             frstValue = sampleParmDict[item][0]
    4412             if np.any(np.array(sampleParmDict[item])-frstValue):
    4413                 sampleParm[item] = sampleParmDict[item]           
    4414         return sampleParm
    4415 
    4416     def PlotSelect(event):
    4417         'Plots a row (covariance) or column on double-click'
    4418         cols = G2frame.dataDisplay.GetSelectedCols()
    4419         rows = G2frame.dataDisplay.GetSelectedRows()
    4420         if cols:
    4421             G2plt.PlotSelectedSequence(G2frame,cols,GetColumnInfo,SelectXaxis)
    4422         elif rows:
    4423             name = histNames[rows[0]]       #only does 1st one selected
    4424             G2plt.PlotCovariance(G2frame,data[name])
    4425         else:
    4426             G2frame.ErrorDialog(
    4427                 'Select row or columns',
    4428                 'Nothing selected in table. Click on column or row label(s) to plot. N.B. Grid selection can be a bit funky.'
    4429                 )
    4430 
    4431     def SelectXaxis():
    4432         'returns a selected column number (or None) as the X-axis selection'
    4433         ncols = G2frame.SeqTable.GetNumberCols()
    4434         colNames = [G2frame.SeqTable.GetColLabelValue(r) for r in range(ncols)]
    4435         dlg = G2SingleChoiceDialog(
    4436             G2frame.dataDisplay,
    4437             'Select x-axis parameter for plot or Cancel for sequence number',
    4438             'Select X-axis',
    4439             colNames)
    4440         try:
    4441             if dlg.ShowModal() == wx.ID_OK:
    4442                 col = dlg.GetSelection()
    4443             else:
    4444                 col = None
    4445         finally:
    4446             dlg.Destroy()
    4447         return col
    4448    
    4449     def plotSpCharFix(lbl):
    4450         'Change selected unicode characters to their matplotlib equivalent'
    4451         for u,p in [
    4452             (u'\u03B1',r'$\alpha$'),
    4453             (u'\u03B2',r'$\beta$'),
    4454             (u'\u03B3',r'$\gamma$'),
    4455             (u'\u0394\u03C7',r'$\Delta\chi$'),
    4456             ]:
    4457             lbl = lbl.replace(u,p)
    4458         return lbl
    4459    
    4460     def OnPlotSelSeq(event):
    4461         'plot the selected columns or row from menu command'
    4462         cols = sorted(G2frame.dataDisplay.GetSelectedCols()) # ignore selection order
    4463         rows = G2frame.dataDisplay.GetSelectedRows()
    4464         if cols:
    4465             G2plt.PlotSelectedSequence(G2frame,cols,GetColumnInfo,SelectXaxis)
    4466         elif rows:
    4467             name = histNames[rows[0]]       #only does 1st one selected
    4468             G2plt.PlotCovariance(G2frame,data[name])
    4469         else:
    4470             G2frame.ErrorDialog(
    4471                 'Select columns',
    4472                 'No columns or rows selected in table. Click on row or column labels to select fields for plotting.'
    4473                 )
    4474            
    4475     histNames = data['histNames']
    4476     if G2frame.dataDisplay:
    4477         G2frame.dataDisplay.Destroy()
    4478     if not G2frame.dataFrame.GetStatusBar():
    4479         Status = G2frame.dataFrame.CreateStatusBar()
    4480         Status.SetStatusText("Select column to export; Double click on column to plot data; on row for Covariance")
    4481 
    4482     G2frame.dataFrame.SetLabel('Sequential SASD refinement results')
    4483     if not G2frame.dataFrame.GetStatusBar():
    4484         Status = G2frame.dataFrame.CreateStatusBar()
    4485         Status.SetStatusText('')
    4486 #    G2frame.dataFrame.Bind(wx.EVT_MENU, OnSaveSelSeq, id=wxID_SAVESASDSEQSEL)
    4487 #    G2frame.dataFrame.Bind(wx.EVT_MENU, OnSaveSelSeqCSV, id=wxID_SAVESASDSEQSELCSV)
    4488     G2frame.dataFrame.Bind(wx.EVT_MENU, OnPlotSelSeq, id=wxID_PLOTSASDSEQSEL)
    4489 #    G2frame.dataFrame.Bind(wx.EVT_MENU, AddNewPseudoVar, id=wxADDSEQVAR)
    4490 #    G2frame.dataFrame.Bind(wx.EVT_MENU, DelPseudoVar, id=wxDELSEQVAR)
    4491 #    G2frame.dataFrame.Bind(wx.EVT_MENU, EditPseudoVar, id=wxEDITSEQVAR)
    4492 #    EnablePseudoVarMenus()
    4493     # build up the data table one column at a time
    4494     colList = []
    4495     colSigs = []
    4496     colLabels = []
    4497     Types = []
    4498     nRows = len(histNames)
    4499     # add Rwp values
    4500     colList += [[data[name]['Rvals']['Rwp'] for name in histNames]]
    4501     colSigs += [None]
    4502     colLabels += ['Rwp']
    4503     Types += [wg.GRID_VALUE_FLOAT+':10,3',]
    4504     # add sample parameters
    4505     sampleParms = GetSampleParms()
    4506     for key in sampleParms:
    4507         colList += [sampleParms[key]]
    4508         colSigs += [None]
    4509         colLabels += [key]
    4510         Types += [wg.GRID_VALUE_FLOAT+':10,3',]
    4511     # add the variables that were refined; change from rows to columns
    4512     collist = zip(*[data[name]['variables'] for name in histNames])
    4513     colText = [['%12.5g'%collist[j][i] for i in range(len(collist[0]))] for j in range(len(collist))]
    4514     colList += colText
    4515     colLabels += data[histNames[0]]['varyList']
    4516     Types += len(data[histNames[0]]['varyList'])*[wg.GRID_VALUE_STRING]
    4517     colSigs += zip(*[data[name]['sig'] for name in histNames])
    4518 #    # add Pseudovars
    4519 #    for expr in Controls['SeqPseudoVars']:
    4520 #        obj = Controls['SeqPseudoVars'][expr]
    4521 #        calcobj = G2obj.ExpressionCalcObj(obj)
    4522 #        valList = []
    4523 #        for row in zip(*colList):
    4524 #            parmDict = dict(zip(colLabels,row))
    4525 #            calcobj.SetupCalc(parmDict)
    4526 #            valList.append(calcobj.EvalExpression())
    4527 #        colList += [valList]
    4528 #        colSigs += [None]
    4529 #        colLabels += [expr]
    4530 #        Types += [wg.GRID_VALUE_FLOAT,]
    4531 
    4532     rowList = [c for c in zip(*colList)]     # convert from columns to rows
    4533     G2frame.SeqTable = Table(rowList,colLabels=colLabels,rowLabels=histNames,types=Types)
    4534     G2frame.dataDisplay = GSGrid(parent=G2frame.dataFrame)
    4535     G2frame.dataDisplay.SetTable(G2frame.SeqTable, True)
    4536     G2frame.dataDisplay.EnableEditing(False)
    4537     G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, PlotSelect)
    4538     G2frame.dataDisplay.SetRowLabelSize(8*len(histNames[0]))       #pretty arbitrary 8
    4539     G2frame.dataDisplay.SetMargins(0,0)
    4540     G2frame.dataDisplay.AutoSizeColumns(True)
    4541     if prevSize:
    4542         G2frame.dataDisplay.SetSize(prevSize)
    4543     else:
    4544         G2frame.dataFrame.setSizePosLeft([700,350])
     4364    # make dict with vars for use in PseudoVars
     4365    # name = histNames[0]
     4366    # parmDict = dict(zip(colLabels,zip(*colList)[0]))
     4367    # # create a dict with the refined Ax values for all phases (only)
     4368    # refCellDict = {var:val for var,val in data[name]['newCellDict'].values()}
     4369    # # compute the Ai values for each phase, updated with refined values and
     4370    # # with symmetry constraints applied
     4371    # for pId in Alist:     # loop over phases
     4372    #     Albls = [str(pId)+'::A'+str(i) for i in range(6)]
     4373    #     cellDict = {var:refCellDict.get(var,val) for var,val in zip(Albls,Alist[pId])}
     4374    #     zeroDict = {var:0.0 for var in Albls}
     4375    #     A,zeros = G2stIO.cellFill(str(pId)+'::',SGdata[pId],cellDict,zeroDict)
     4376    #     parmDict.update(dict(zip(Albls,A)))
     4377
     4378#    print data[name]['varyList']
     4379#           
     4380    # print 'vars for PVar dict'
     4381    # for i,(var,val) in enumerate(zip(colLabels,zip(*colList)[0])):
     4382    #     if var in data[name]['varyList']:
     4383    #         print var,Dlookup.get(striphist(var),var),val,parmDict.get(Dlookup.get(striphist(var),var))
     4384    #         pass
     4385    #     #else:
     4386    #     #    print i,var,colSigs[i]
     4387    # print 'vars for PVar dict again'
    45454388   
    45464389################################################################################

  • TabularUnified trunk/GSASIIpwdGUI.py

    r1317 r1323  
    8484        'Thick':1.0,'Contrast':[0.0,0.0],       #contrast & anomalous contrast
    8585        'Trans':1.0,                            #measured transmission
     86        'SlitLen':0.0,                          #Slit length - units?
    8687        }
    8788def SetupSampleLabels(histName,dataType):
    … …  
    107108        parms.append(['Thick','Sample thickness (mm)',[10,3]])
    108109        parms.append(['Trans','Transmission (meas)',[10,3]])
     110        parms.append(['SlitLen','Slit length',[10,3]])
    109111    parms.append(['Omega','Goniometer omega:',[10,3]])
    110112    parms.append(['Chi','Goniometer chi:',[10,3]])
    … …  
    116118def SetDefaultSASDModel():
    117119    'Fills in default items for the SASD Models dictionary'   
    118     return {'Back':[0.0,False],'Size':{'MinDiam':50,'MaxDiam':10000,'Nbins':100,
    119         'logBins':True,'Method':'MaxEnt','Distribution':[],
     120    return {'Back':[0.0,False],'Size':{'MinDiam':50,'MaxDiam':10000,'Nbins':100,'logBins':True,'Method':'MaxEnt','Distribution':[],
    120121        'Shape':['Spheroid',1.0],'MaxEnt':{'Niter':100,'Precision':0.01,'Sky':-3},
    121122        'IPG':{'Niter':100,'Approach':0.8,'Power':-1},'Reg':{},},           
    … …  
    15971598    if 'Trans' not in data and 'SASD' in histName:
    15981599        data['Trans'] = 1.0
     1600    if 'SlitLen' not in data and 'SASD' in histName:
     1601        data['SlitLen'] = 0.0
    15991602#patch end
    16001603   
    … …  
    28072810        finally:
    28082811            wx.EndBusyCursor()   
    2809         Id =  G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Small Angle Sequential results')
     2812        Id =  G2gd.GetPatternTreeItemId(G2frame,G2frame.root,'Sequential results')
    28102813        if Id:
    28112814            G2frame.PatternTree.SetItemPyData(Id,SeqResult)
    28122815        else:
    2813             Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Small Angle Sequential results')
     2816            Id = G2frame.PatternTree.AppendItem(parent=G2frame.root,text='Sequential results')
    28142817            G2frame.PatternTree.SetItemPyData(Id,SeqResult)
    28152818        G2frame.PatternTree.SelectItem(Id)

  • TabularUnified trunk/help/Fitting Small Angle Scattering Data.htm

    r1314 r1323  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>4</o:Revision>
    28   <o:TotalTime>2056</o:TotalTime>
     27  <o:Revision>5</o:Revision>
     28  <o:TotalTime>2074</o:TotalTime>
    2929  <o:Created>2014-05-01T13:58:00Z</o:Created>
    30   <o:LastSaved>2014-05-01T17:08:00Z</o:LastSaved>
     30  <o:LastSaved>2014-05-03T16:24:00Z</o:LastSaved>
    3131  <o:Pages>10</o:Pages>
    32   <o:Words>1602</o:Words>
    33   <o:Characters>9132</o:Characters>
     32  <o:Words>1444</o:Words>
     33  <o:Characters>8234</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>76</o:Lines>
    36   <o:Paragraphs>21</o:Paragraphs>
    37   <o:CharactersWithSpaces>10713</o:CharactersWithSpaces>
     35  <o:Lines>68</o:Lines>
     36  <o:Paragraphs>19</o:Paragraphs>
     37  <o:CharactersWithSpaces>9659</o:CharactersWithSpaces>
    3838  <o:Version>14.00</o:Version>
    3939 </o:DocumentProperties>
    … …  
    888888<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'>In
    889889this tutorial you will fit small angle scattering data for an alumina polishing
    890 powder using data from a constant wavelength synchrotron X-ray USAXS
    891 instrument. You will use both a lognormal distribution of spherical particles
    892 model and a unified <span class=SpellE>Guinier-Porod</span> model. The data
    893 were collected from <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:
    894 minor-latin;mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>powders
    895 spread onto sticky tape and covered with another layer of the same tape. The
    896 data were corrected for background using data collected from two layers of
    897 sticky tape. However, the sample thickness is not</span> accurately known <span
     890powder using data from a constant wavelength synchrotron X-ray USAXS instrument.
     891You will use both a lognormal distribution of spherical particles model and a
     892unified <span class=SpellE>Guinier-Porod</span> model. The data were collected
     893from <span style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
     894mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>powders spread onto
     895sticky tape and covered with another layer of the same tape. The data were
     896corrected for background using data collected from two layers of sticky tape.
     897However, the sample thickness is not</span> accurately known <span
    898898style='mso-fareast-font-family:Calibri;mso-fareast-theme-font:minor-latin;
    899 mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>so the data are not calibrated
    900 on an absolute scale.<o:p></o:p></span></p>
     899mso-bidi-font-weight:bold;mso-bidi-font-style:italic'>so the data are not
     900calibrated on an absolute scale.<o:p></o:p></span></p>
    901901
    902902<p class=MsoNormal>If you have not done so already, <a
    … …  
    914914"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    915915minor-latin'>File/Open project
    916 </span></b> menu item to retrieve the data; plots
    917 of the size distribution and the data will appear. Then go to <!--[if supportFields]><b
     916</span></b> menu item to retrieve the data;
     917plots of the size distribution and the data will appear. Then go to <!--[if supportFields]><b
    918918style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    919919mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'><span
    920 style='mso-element:field-begin'></span><span style='mso-spacerun:yes'> </span>REF
    921 _Ref386704789 \h <span style='mso-spacerun:yes'> </span>\* MERGEFORMAT <span
    922 style='mso-element:field-separator'></span></span></b><![endif]--><b
     920style='mso-element:field-begin'></span><span
     921style='mso-spacerun:yes'> </span>REF _Ref386704789 \h<span
     922style='mso-spacerun:yes'>  </span>\* MERGEFORMAT <span style='mso-element:field-separator'></span></span></b><![endif]--><b
    923923style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    924924mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Step 2: Set
    … …  
    933933minor-latin'>Import/Small Angle Data/from a q step QIE data file</span></b>
    934934menu item to read the data file into GSAS-II. This read option is set to read
    935 three column small angle scattering data (SASD) as Q, intensity and estimated
    936 standard deviation in intensity; there may be a header with metadata
    937 information in the front of this file.<span style='mso-spacerun:yes'> 
    938 </span>Change the file directory to <b style='mso-bidi-font-weight:normal'><span
     935three column small angle scattering data (SASD) as Q in Å<sup>-1</sup>,
     936intensity and estimated standard deviation in intensity; there may be a header
     937with metadata information in the front of this file.<span
     938style='mso-spacerun:yes'>  </span>Change the file directory to <b
     939style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     940mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     941Calibri;mso-bidi-theme-font:minor-latin'>Exercises/Small angle</span></b><span
    939942style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    940943mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    941 minor-latin'>Exercises/Small angle</span></b><span style='font-family:"Calibri","sans-serif";
    942 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    943 Calibri;mso-bidi-theme-font:minor-latin'> to find the file.</span></p>
     944minor-latin'> to find the file</span>; you will have to select the <b
     945style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     946mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>any file (*.*)</span></b>
     947filter to see it.</p>
    944948
    945949<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    … …  
    993997 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    994998 <o:lock v:ext="edit" aspectratio="t"/>
    995 </v:shapetype><v:shape id="Picture_x0020_6" o:spid="_x0000_i1048" type="#_x0000_t75"
     999</v:shapetype><v:shape id="Picture_x0020_6" o:spid="_x0000_i1047" type="#_x0000_t75"
    9961000 style='width:525pt;height:450pt;visibility:visible;mso-wrap-style:square'>
    9971001 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image001.png"
    … …  
    10021006<h2><a name="_Ref386704789">Step 2: Set Limits</a></h2>
    10031007
    1004 <p class=MsoNormal>For this step we will reposition the limits to exclude only the
    1005 last point in the pattern as it does appear to be somewhat suspect (see plot).
    1006 Select <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1007 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Limits</span></b>
    1008 under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1009 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SASD alumina
    1010 data.dat</span></b> from the GSAS-II tree. Set the upper limit <span
    1011 class=SpellE>limit</span> using the cursor on the plot by picking the
     1008<p class=MsoNormal>For this step we will reposition the limits to exclude only
     1009the last point in the pattern as it does appear to be somewhat suspect (see
     1010plot). Select <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1011"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1012minor-latin'>Limits</span></b> under <b style='mso-bidi-font-weight:normal'><span
     1013style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1014mso-hansi-theme-font:minor-latin'>SASD alumina data.dat</span></b> from the
     1015GSAS-II tree. Set the upper limit using the cursor on the plot by picking the
    10121016next-to-last point on the curve with the left or right mouse button. The limits
    10131017window should look like</p>
    10141018
    10151019<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1016  id="Picture_x0020_15" o:spid="_x0000_i1047" type="#_x0000_t75" style='width:225pt;
     1020 id="Picture_x0020_15" o:spid="_x0000_i1046" type="#_x0000_t75" style='width:225pt;
    10171021 height:195pt;visibility:visible;mso-wrap-style:square'>
    10181022 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image002.png"
    … …  
    10321036mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
    10331037yes'><span style='mso-element:field-begin'></span><span
    1034 style='mso-spacerun:yes'> </span>REF _Ref386699210 \h <span
     1038style='mso-spacerun:yes'> </span>REF _Ref386699439 \h <span
    10351039style='mso-spacerun:yes'> </span>\* MERGEFORMAT <span style='mso-element:field-separator'></span></span></b><![endif]--><b
    10361040style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1037 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Step 4: Set
    1038 Sample parameters<span style='mso-no-proof:yes'><!--[if gte mso 9]><xml>
    1039  <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000000E0000005F005200650066003300380036003600390039003200310030000000</w:data>
     1041mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Step 4
     1042Creation and Refinement of Log Normal Particle Model<span style='mso-no-proof:
     1043yes'><!--[if gte mso 9]><xml>
     1044 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000000E0000005F005200650066003300380036003600390039003400330039000000</w:data>
    10401045</xml><![endif]--></span></span></b><!--[if supportFields]><b style='mso-bidi-font-weight:
    10411046normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    … …  
    10641069
    10651070<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1066  id="_x0000_i1046" type="#_x0000_t75" style='width:259.5pt;height:252pt;
    1067  visibility:visible;mso-wrap-style:square'>
     1071 id="Picture_x0020_3" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:259.5pt;
     1072 height:252pt;visibility:visible;mso-wrap-style:square'>
    10681073 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image003.png"
    10691074  o:title=""/>
    10701075</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    1071 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image003.png" v:shapes="_x0000_i1046"><![endif]><o:p></o:p></span></p>
     1076src="Fitting%20Small%20Angle%20Scattering%20Data_files/image003.png" v:shapes="Picture_x0020_3"><![endif]><o:p></o:p></span></p>
    10721077
    10731078<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    10811086
    10821087<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1083  id="_x0000_i1045" type="#_x0000_t75" style='width:259.5pt;height:195pt;
    1084  visibility:visible;mso-wrap-style:square'>
     1088 id="Picture_x0020_4" o:spid="_x0000_i1044" type="#_x0000_t75" style='width:259.5pt;
     1089 height:195pt;visibility:visible;mso-wrap-style:square'>
    10851090 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image004.png"
    10861091  o:title=""/>
    10871092</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=260
    1088 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image004.png" v:shapes="_x0000_i1045"><![endif]></span><span
     1093src="Fitting%20Small%20Angle%20Scattering%20Data_files/image004.png" v:shapes="Picture_x0020_4"><![endif]></span><span
    10891094style='mso-spacerun:yes'> </span></p>
    10901095
    … …  
    11071112value is used for contrast calculations.</p>
    11081113
    1109 <h2><a name="_Ref386699210">Step 4: Set Sample parameters</a> </h2>
    1110 
    1111 <p class=MsoNormal><span style='mso-no-proof:yes'>If you have already done this
    1112 step in the </span><b style='mso-bidi-font-weight:normal'><span
    1113 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1114 mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Size Distribution</span></b><span
    1115 style='mso-no-proof:yes'> tutorial, skip to </span><!--[if supportFields]><b
    1116 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1117 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
    1118 yes'><span style='mso-element:field-begin'></span><span
    1119 style='mso-spacerun:yes'> </span>REF _Ref386699210 \h <span
    1120 style='mso-spacerun:yes'> </span>\* MERGEFORMAT <span style='mso-element:field-separator'></span></span></b><![endif]--><!--[if supportFields]><b
    1121 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1122 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'><span
    1123 style='mso-element:field-begin'></span><span style='mso-no-proof:yes'><span
    1124 style='mso-spacerun:yes'> </span>REF _Ref386699439 \h </span><span
    1125 style='mso-spacerun:yes'> </span>\* MERGEFORMAT <span style='mso-element:field-separator'></span></span></b><![endif]--><b
    1126 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1127 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Step 5 Creation
    1128 and Refinement of Log Normal Particle Model<!--[if gte mso 9]><xml>
    1129  <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000000E0000005F005200650066003300380036003600390039003400330039000000</w:data>
    1130 </xml><![endif]--></span></b><!--[if supportFields]><b style='mso-bidi-font-weight:
    1131 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1132 minor-latin;mso-hansi-theme-font:minor-latin'><span style='mso-element:field-end'></span></span></b><![endif]--><b
    1133 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1134 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>.<span
    1135 style='mso-no-proof:yes'><!--[if gte mso 9]><xml>
    1136  <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000000E0000005F005200650066003300380036003600390039003200310030000000</w:data>
    1137 </xml><![endif]--></span></span></b><!--[if supportFields]><b style='mso-bidi-font-weight:
    1138 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1139 minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:yes'><span
    1140 style='mso-element:field-end'></span></span></b><![endif]--><b
    1141 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1142 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:
    1143 yes'> </span></b>Two of the substances you have loaded into GSAS-II next need
    1144 to be selected for this experiment; Select <b style='mso-bidi-font-weight:normal'><span
    1145 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1146 mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> under <b
    1147 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1148 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SASD alumina
    1149 data.dat</span></b> from the GSAS-II tree. Near the bottom of the window will
    1150 be two rows marked “<b style='mso-bidi-font-weight:normal'><span
    1151 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1152 mso-hansi-theme-font:minor-latin'>Material</span></b>”; select <b
    1153 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1154 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Alumina</span></b>
    1155 from one of the pull downs (leave the other as <b style='mso-bidi-font-weight:
    1156 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1157 minor-latin;mso-hansi-theme-font:minor-latin'>vacuum</span></b>). The window
    1158 will show at the bottom the computed contrast between alumina and vacuum
    1159 without and with consideration of resonant scattering effects; the latter is
    1160 used in subsequent calculations.</p>
    1161 
    1162 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1163  id="_x0000_i1044" type="#_x0000_t75" style='width:305.25pt;height:369pt;
    1164  visibility:visible;mso-wrap-style:square'>
    1165  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image005.png"
    1166   o:title=""/>
    1167 </v:shape><![endif]--><![if !vml]><img border=0 width=407 height=492
    1168 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image005.png" v:shapes="_x0000_i1044"><![endif]></span></p>
    1169 
    1170 <p class=MsoNormal><o:p>&nbsp;</o:p></p>
    1171 
    1172 <p class=MsoNormal>For experiments for which you know the transmission and the
    1173 sample thickness, you can manipulate the <b style='mso-bidi-font-weight:normal'><span
    1174 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1175 mso-hansi-theme-font:minor-latin'>volume fractions</span></b> to make the
    1176 calculated transmission match the observed one. Additionally, if you have
    1177 absolute scaling information, you can rescale the data by adjusting the <b
    1178 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1179 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>histogram
    1180 scale factor</span></b>; multiple data sets can be scaled together via the <b
    1181 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1182 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Command/Set
    1183 scale</span></b> menu item.</p>
    1184 
    11851114<h2><a name="_Ref386699439"></a><a name="_Ref386699331"><span style='mso-bookmark:
    1186 _Ref386699439'>Step 5 </span></a><span style='mso-bookmark:_Ref386699439'>Creation
     1115_Ref386699439'>Step 4 </span></a><span style='mso-bookmark:_Ref386699439'>Creation
    11871116and Refinement of Log Normal Particle Model</span></h2>
    11881117
    … …  
    11961125style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    11971126mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Size dist.</span></b>
    1198 display;<span style='mso-no-proof:yes'> </span></p>
    1199 
    1200 <p class=MsoNormal><span class=GramE>change</span> this to <b style='mso-bidi-font-weight:
    1201 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1202 minor-latin;mso-hansi-theme-font:minor-latin'>Particle fit</span></b> using the
    1203 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1127display;<span style='mso-no-proof:yes'> </span>change this to <b
     1128style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1129mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Particle fit</span></b>
     1130using the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    12041131mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Modeling by</span></b>
    1205 pull down. NB: GSAS-II will remember your selection for the next time you enter
     1132pull down. NB: GSAS-II will remember your selection the next time you enter
    12061133this <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    12071134mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Models</span></b>
    … …  
    12111138 id="Picture_x0020_16" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:379.5pt;
    12121139 height:142.5pt;visibility:visible;mso-wrap-style:square'>
    1213  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image006.png"
     1140 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image005.png"
    12141141  o:title=""/>
    12151142</v:shape><![endif]--><![if !vml]><img border=0 width=506 height=190
    1216 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image006.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1143src="Fitting%20Small%20Angle%20Scattering%20Data_files/image005.png" v:shapes="Picture_x0020_16"><![endif]></span></p>
    12171144
    12181145<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    12221149mso-hansi-theme-font:minor-latin'>Size Distribution</span></b> tutorial, you
    12231150would know that there were two populations of particles in the sample. One had
    1224 a mean diameter of ~1300A and the other had a mean diameter of ~150A. You will
    1225 also need something to describe the very lowest Q portion of the data. Do <b
     1151a mean diameter of ~1300A and the other had a mean diameter of ~150A. You will also
     1152need something to describe the very lowest Q portion of the data. Do <b
    12261153style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    12271154mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Models/Add</span></b>
    … …  
    12421169 id="Picture_x0020_17" o:spid="_x0000_i1042" type="#_x0000_t75" style='width:379.5pt;
    12431170 height:315pt;visibility:visible;mso-wrap-style:square'>
    1244  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image007.png"
     1171 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image006.png"
    12451172  o:title=""/>
    12461173</v:shape><![endif]--><![if !vml]><img border=0 width=506 height=420
    1247 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image007.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1174src="Fitting%20Small%20Angle%20Scattering%20Data_files/image006.png" v:shapes="Picture_x0020_17"><![endif]></span></p>
    12481175
    12491176<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    12551182 id="Picture_x0020_18" o:spid="_x0000_i1041" type="#_x0000_t75" style='width:525pt;
    12561183 height:450pt;visibility:visible;mso-wrap-style:square'>
    1257  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image008.png"
     1184 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image007.png"
    12581185  o:title=""/>
    12591186</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1260 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image008.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1187src="Fitting%20Small%20Angle%20Scattering%20Data_files/image007.png" v:shapes="Picture_x0020_18"><![endif]></span></p>
    12611188
    12621189<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    12811208"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    12821209minor-latin'>Size Distribution</span></b> result. The sliders cover 2 orders of
    1283 <span class=GramE>magnitude,</span> their range is reset if a value is entered
    1284 in the value field. After changing <span class=SpellE><b style='mso-bidi-font-weight:
    1285 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1286 minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b
    1287 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1288 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Mean</span></b>
    1289 to 700 and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1210magnitude; their range is reset if a value is entered in the value field. After
     1211changing <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1212style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1213mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:
     1214normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1215minor-latin;mso-hansi-theme-font:minor-latin'> Mean</span></b> to <b
     1216style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1217mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>700</span></b>
     1218and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    12901219style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    12911220mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:
    … …  
    12991228 id="Picture_x0020_19" o:spid="_x0000_i1040" type="#_x0000_t75" style='width:525pt;
    13001229 height:450pt;visibility:visible;mso-wrap-style:square'>
    1301  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image009.png"
     1230 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image008.png"
    13021231  o:title=""/>
    13031232</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1304 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image009.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1233src="Fitting%20Small%20Angle%20Scattering%20Data_files/image008.png" v:shapes="Picture_x0020_19"><![endif]></span></p>
    13051234
    13061235<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13071236
    13081237<p class=MsoNormal>There is an obvious discrepancy at low Q and a much less
    1309 obvious one at Q~0.033Å<sup>-1</sup>; the latter is responsible for the ~150Å
     1238obvious one at Q~0.03-4Å<sup>-1</sup>; the latter is responsible for the ~150Å
    13101239peak in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    13111240"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    … …  
    13181247 id="Picture_x0020_20" o:spid="_x0000_i1039" type="#_x0000_t75" style='width:379.5pt;
    13191248 height:487.5pt;visibility:visible;mso-wrap-style:square'>
    1320  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image010.png"
     1249 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image009.png"
    13211250  o:title=""/>
    13221251</v:shape><![endif]--><![if !vml]><img border=0 width=506 height=650
    1323 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image010.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1252src="Fitting%20Small%20Angle%20Scattering%20Data_files/image009.png" v:shapes="Picture_x0020_20"><![endif]></span></p>
    13241253
    13251254<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    13531282 id="Picture_x0020_21" o:spid="_x0000_i1038" type="#_x0000_t75" style='width:525pt;
    13541283 height:450pt;visibility:visible;mso-wrap-style:square'>
    1355  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image011.png"
     1284 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image010.png"
    13561285  o:title=""/>
    13571286</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1358 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image011.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1287src="Fitting%20Small%20Angle%20Scattering%20Data_files/image010.png" v:shapes="Picture_x0020_21"><![endif]></span></p>
    13591288
    13601289<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    13761305 id="Picture_x0020_22" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:379.5pt;
    13771306 height:270.75pt;visibility:visible;mso-wrap-style:square'>
    1378  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png"
     1307 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image011.png"
    13791308  o:title=""/>
    13801309</v:shape><![endif]--><![if !vml]><img border=0 width=506 height=361
    1381 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
     1310src="Fitting%20Small%20Angle%20Scattering%20Data_files/image011.png" v:shapes="Picture_x0020_22"><![endif]></span></p>
    13821311
    13831312<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    13881317 id="Picture_x0020_23" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    13891318 height:450pt;visibility:visible;mso-wrap-style:square'>
    1390  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image013.png"
     1319 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png"
    13911320  o:title=""/>
    13921321</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1393 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image013.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
     1322src="Fitting%20Small%20Angle%20Scattering%20Data_files/image012.png" v:shapes="Picture_x0020_23"><![endif]></span></p>
    13941323
    13951324<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    13961325
    13971326<p class=MsoNormal>Not to worry, all the problem is in the <span class=SpellE>Porod</span>
    1398 component variables. <span class=GramE>Remembering that this is likely to be an
    1399 agglomeration of 1300Å particles, set the <span class=SpellE><b
    1400 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1401 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b
     1327component variables. Remembering that this is likely to be an agglomeration of
     13281300Å particles; set the <span class=SpellE><b style='mso-bidi-font-weight:
     1329normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1330minor-latin;mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b
    14021331style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    14031332mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'> Cutoff</span></b>
    1404 to that value.</span> That immediately restores the higher Q portion of the
    1405 fit.</p>
     1333to that value. That immediately restores the higher Q portion of the fit.</p>
    14061334
    14071335<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    14081336 id="Picture_x0020_24" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:525pt;
    14091337 height:450pt;visibility:visible;mso-wrap-style:square'>
    1410  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image014.png"
     1338 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image013.png"
    14111339  o:title=""/>
    14121340</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1413 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image014.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
     1341src="Fitting%20Small%20Angle%20Scattering%20Data_files/image013.png" v:shapes="Picture_x0020_24"><![endif]></span></p>
    14141342
    14151343<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    14381366 id="Picture_x0020_25" o:spid="_x0000_i1034" type="#_x0000_t75" style='width:525pt;
    14391367 height:450pt;visibility:visible;mso-wrap-style:square'>
    1440  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image015.png"
     1368 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image014.png"
    14411369  o:title=""/>
    14421370</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1443 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image015.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
     1371src="Fitting%20Small%20Angle%20Scattering%20Data_files/image014.png" v:shapes="Picture_x0020_25"><![endif]></span></p>
    14441372
    14451373<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    14601388mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Background</span></b>
    14611389parameters (one might be able to refine “everything” at once, but then again it
    1462 might not work); check the <b style='mso-bidi-font-weight:normal'><span
     1390might not work). Check the <b style='mso-bidi-font-weight:normal'><span
    14631391style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    14641392mso-hansi-theme-font:minor-latin'>Refine?</span></b> <span class=GramE>boxes</span>
    … …  
    14851413minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:normal'><span
    14861414style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1487 mso-hansi-theme-font:minor-latin'> <span class=SpellE>StdDev</span></span></b> and
    1488 <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1415mso-hansi-theme-font:minor-latin'> <span class=SpellE>StdDev</span></span></b>
     1416and <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    14891417style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    14901418mso-hansi-theme-font:minor-latin'>Dist</span></b></span><b style='mso-bidi-font-weight:
    … …  
    14971425 id="Picture_x0020_28" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:549.75pt;
    14981426 height:206.25pt;visibility:visible;mso-wrap-style:square'>
    1499  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image016.png"
     1427 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image015.png"
    15001428  o:title=""/>
    15011429</v:shape><![endif]--><![if !vml]><img border=0 width=733 height=275
    1502 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image016.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
     1430src="Fitting%20Small%20Angle%20Scattering%20Data_files/image015.png" v:shapes="Picture_x0020_28"><![endif]></span></p>
    15031431
    15041432<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    15071435 id="Picture_x0020_27" o:spid="_x0000_i1032" type="#_x0000_t75" style='width:525pt;
    15081436 height:450pt;visibility:visible;mso-wrap-style:square'>
    1509  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image017.png"
     1437 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image016.png"
    15101438  o:title=""/>
    15111439</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1512 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image017.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
     1440src="Fitting%20Small%20Angle%20Scattering%20Data_files/image016.png" v:shapes="Picture_x0020_27"><![endif]></span></p>
    15131441
    15141442<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    15221450 id="Picture_x0020_29" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:525pt;
    15231451 height:450pt;visibility:visible;mso-wrap-style:square'>
    1524  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image018.png"
     1452 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image017.png"
    15251453  o:title=""/>
    15261454</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1527 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image018.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     1455src="Fitting%20Small%20Angle%20Scattering%20Data_files/image017.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    15281456
    15291457<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    15301458
    15311459<p class=MsoNormal>This is the sort of agreement one should expect between the
    1532 best fit and the size distribution. To save these results you must do <b
    1533 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1460best log normal fit and the size distribution. To save these results you must
     1461do <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    15341462mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>File/Save
    15351463project </span></b>in the main <b style='mso-bidi-font-weight:normal'><span
    … …  
    15601488 o:spid="_x0000_i1030" type="#_x0000_t75" style='width:379.5pt;height:546pt;
    15611489 visibility:visible;mso-wrap-style:square'>
    1562  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image019.png"
     1490 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image018.png"
    15631491  o:title=""/>
    15641492</v:shape><![endif]--><![if !vml]><img border=0 width=506 height=728
    1565 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image019.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1493src="Fitting%20Small%20Angle%20Scattering%20Data_files/image018.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    15661494
    15671495<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    15721500 id="Picture_x0020_31" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    15731501 height:450pt;visibility:visible;mso-wrap-style:square'>
    1574  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image020.png"
     1502 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image019.png"
    15751503  o:title=""/>
    15761504</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1577 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image020.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     1505src="Fitting%20Small%20Angle%20Scattering%20Data_files/image019.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    15781506
    15791507<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    16351563 id="Picture_x0020_32" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:379.5pt;
    16361564 height:546pt;visibility:visible;mso-wrap-style:square'>
    1637  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image021.png"
     1565 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image020.png"
    16381566  o:title=""/>
    16391567</v:shape><![endif]--><![if !vml]><img border=0 width=506 height=728
    1640 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image021.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
     1568src="Fitting%20Small%20Angle%20Scattering%20Data_files/image020.png" v:shapes="Picture_x0020_32"><![endif]></span></p>
    16411569
    16421570<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    16471575 id="Picture_x0020_33" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
    16481576 height:450pt;visibility:visible;mso-wrap-style:square'>
    1649  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image022.png"
     1577 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image021.png"
    16501578  o:title=""/>
    16511579</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1652 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image022.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
     1580src="Fitting%20Small%20Angle%20Scattering%20Data_files/image021.png" v:shapes="Picture_x0020_33"><![endif]></span></p>
    16531581
    16541582<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    16911619 id="Picture_x0020_34" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:549.75pt;
    16921620 height:206.25pt;visibility:visible;mso-wrap-style:square'>
    1693  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image023.png"
     1621 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image022.png"
    16941622  o:title=""/>
    16951623</v:shape><![endif]--><![if !vml]><img border=0 width=733 height=275
    1696 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image023.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     1624src="Fitting%20Small%20Angle%20Scattering%20Data_files/image022.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
    16971625
    16981626<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    17031631 id="Picture_x0020_35" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    17041632 height:450pt;visibility:visible;mso-wrap-style:square'>
    1705  <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image024.png"
     1633 <v:imagedata src="Fitting%20Small%20Angle%20Scattering%20Data_files/image023.png"
    17061634  o:title=""/>
    17071635</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1708 src="Fitting%20Small%20Angle%20Scattering%20Data_files/image024.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
     1636src="Fitting%20Small%20Angle%20Scattering%20Data_files/image023.png" v:shapes="Picture_x0020_35"><![endif]></span></p>
    17091637
    17101638<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    … …  
    17321660mso-hansi-theme-font:minor-latin'>GSAS-II data tree</span></b> window.</p>
    17331661
    1734 <p class=MsoNormal>This concludes the SASD modeling tutorial.<o:p></o:p></p>
     1662<p class=MsoNormal>This concludes the SASD modeling tutorial.</p>
    17351663
    17361664<p class=MsoNormal><o:p>&nbsp;</o:p></p>

  • TabularUnified trunk/help/Fitting Small Angle Scattering Data_files/filelist.xml

    r1314 r1323  
    2626 <o:File HRef="image022.png"/>
    2727 <o:File HRef="image023.png"/>
    28  <o:File HRef="image024.png"/>
    2928 <o:File HRef="filelist.xml"/>
    3029</xml>

  • TabularUnified trunk/help/Small Angle Size Distribution.htm

    r1314 r1323  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>9</o:Revision>
    28   <o:TotalTime>1871</o:TotalTime>
     27  <o:Revision>12</o:Revision>
     28  <o:TotalTime>1897</o:TotalTime>
    2929  <o:Created>2014-03-20T16:54:00Z</o:Created>
    30   <o:LastSaved>2014-05-01T14:14:00Z</o:LastSaved>
     30  <o:LastSaved>2014-05-03T16:09:00Z</o:LastSaved>
    3131  <o:Pages>7</o:Pages>
    32   <o:Words>1263</o:Words>
    33   <o:Characters>7202</o:Characters>
     32  <o:Words>1277</o:Words>
     33  <o:Characters>7282</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    3535  <o:Lines>60</o:Lines>
    36   <o:Paragraphs>16</o:Paragraphs>
    37   <o:CharactersWithSpaces>8449</o:CharactersWithSpaces>
     36  <o:Paragraphs>17</o:Paragraphs>
     37  <o:CharactersWithSpaces>8542</o:CharactersWithSpaces>
    3838  <o:Version>14.00</o:Version>
    3939 </o:DocumentProperties>
    … …  
    888888<p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'>In
    889889this tutorial you will determine the size distribution of particles in an
    890 alumina polishing powder using data from a constant wavelength synchrotron
    891 X-ray USAXS instrument. You will use both Maximum Entropy (<span class=SpellE>MaxEnt</span>)
     890alumina polishing powder using data from a constant wavelength synchrotron X-ray
     891USAXS instrument. You will use both Maximum Entropy (<span class=SpellE>MaxEnt</span>)
    892892and Total Non-Negative Least Squares (TNNLS) methods assuming spherical
    893893particles. The data were collected from <span style='mso-fareast-font-family:
    … …  
    912912Calibri;mso-bidi-theme-font:minor-latin'>Import/Small Angle Data/from a q step
    913913QIE data file</span></b> menu item to read the data file into GSAS-II. This
    914 read option is set to read three column small angle scattering data (SASD) as
    915 Q, intensity and estimated standard deviation in intensity; there may be a
    916 header with metadata information in the front of this file.<span
     914read option is set to read three column small angle scattering data (SASD) as Q
     915in Å<sup>-1</sup>, intensity and estimated standard deviation in intensity;
     916there may be a header with metadata information in the front of this file.<span
    917917style='mso-spacerun:yes'>  </span>Change the file directory to <b
    918918style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    … …  
    921921style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    922922mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    923 minor-latin'> to find the file.</span></p>
     923minor-latin'> to find the file</span>; you will have to select the ‘<b
     924style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     925mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>any file
     926(*.*)</span></b>’ filter to see it.</p>
    924927
    925928<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
    … …  
    10251028normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    10261029minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Substances.py</span></b><span
    1027 style='mso-no-proof:yes'>. You can add your own substances to this or better
    1028 put them in </span><b style='mso-bidi-font-weight:normal'><span
    1029 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1030 mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>UserSubstances.py</span></b><span
    1031 style='mso-no-proof:yes'>; this is read after Substances.py when you load
    1032 substances for your selection. </span>Select <b style='mso-bidi-font-weight:
     1030style='mso-no-proof:yes'>. You can add your own substances to this or better put
     1031them in </span><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1032"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1033minor-latin;mso-no-proof:yes'>UserSubstances.py</span></b><span
     1034style='mso-no-proof:yes'>; this is read after </span><b style='mso-bidi-font-weight:
    10331035normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1034 minor-latin;mso-hansi-theme-font:minor-latin'>Substances</span></b> under <b
    1035 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1036minor-latin;mso-hansi-theme-font:minor-latin;mso-no-proof:yes'>Substances.py</span></b><span
     1037style='mso-no-proof:yes'> when you load substances for your selection. </span>Select
     1038<b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1039mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Substances</span></b>
     1040under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10361041mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SASD alumina
    10371042data.dat</span></b> from the GSAS-II tree. Then do <b style='mso-bidi-font-weight:
    … …  
    10871092
    10881093<p class=MsoNormal>Two of the substances you have loaded into GSAS-II next need
    1089 to be selected for this experiment; Select <b style='mso-bidi-font-weight:normal'><span
    1090 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1091 mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b> under <b
    1092 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1094to be selected for this size distribution analysis; Select <b style='mso-bidi-font-weight:
     1095normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1096minor-latin;mso-hansi-theme-font:minor-latin'>Sample Parameters</span></b>
     1097under <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10931098mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>SASD alumina
    10941099data.dat</span></b> from the GSAS-II tree. Near the bottom of the window will
    … …  
    11021107minor-latin;mso-hansi-theme-font:minor-latin'>vacuum</span></b>). The window
    11031108will show at the bottom the computed contrast between alumina and vacuum
    1104 without and with consideration of resonant scattering effects; the latter is
    1105 used in subsequent calculations.</p>
     1109without and with consideration of resonant scattering effects; the latter is used
     1110in subsequent calculations.</p>
    11061111
    11071112<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    11481153<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    11491154
    1150 <p class=MsoNormal>Many selections are made by default for this <span
    1151 class=GramE>analysis,</span> however it is important that an appropriate value
    1152 is selected for the background. From the high Q end of the data plot</p>
     1155<p class=MsoNormal>Many selections are made by default for this analysis;
     1156however it is important that an appropriate value is selected for the
     1157background. From the high Q end of the data plot</p>
    11531158
    11541159<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    11641169
    11651170<p class=MsoNormal>It is clear that the intensity levels off at an apparent
    1166 background level of ~0.12; enter that into the appropriate place in the data
    1167 window. The plot will be redrawn showing a horizontal green line for the
    1168 background. All the other parameters seem reasonable for a 1<sup>st</sup>
     1171background level of ~<b style='mso-bidi-font-weight:normal'><span
     1172style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1173mso-hansi-theme-font:minor-latin'>0.12</span></b>; enter that into the
     1174appropriate place in the data window. The plot will be redrawn showing a horizontal
     1175red line for the background. All the other parameters seem reasonable for a 1<sup>st</sup>
    11691176attempt at a <span class=SpellE>MaxEnt</span> solution. Do <b style='mso-bidi-font-weight:
    11701177normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    … …  
    12391246<p class=MsoNormal>The green curve is the result calculated from the size
    12401247distribution. Notice that it is not perfect, there is appreciable misfit around
    1241 Q=0.03A. This may be due to the assumption that the particles are spheres; they
    1242 could be some other shape (I could get a better fit by setting the Spheroid
    1243 aspect ratio to 2.0), however this tool is not really the appropriate one to
    1244 make this determination.</p>
     1248Q=0.003Å<sup>-1</sup>. This may be due to the assumption that the particles are
     1249spheres; they could be some other shape (I could get a better fit by setting
     1250the Spheroid aspect ratio to 2.0), however this tool is not really the
     1251appropriate one to make this determination.</p>
    12451252
    12461253<h2>Step 6 Size Distribution <i style='mso-bidi-font-style:normal'>via</i>
    … …  
    12671274<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    12681275
    1269 <p class=MsoNormal>Reset the Error multiplier back to 1.0 and then do
    1270 Models/Fit to run the IPG fitting. The IPG algorithm did not converge in 100
    1271 cycles and resulting size distribution is a little choppy but has roughly the
    1272 same bimodal distribution found by <span class=SpellE>MaxEnt</span>.</p>
     1276<p class=MsoNormal>Reset the Error multiplier back to <b style='mso-bidi-font-weight:
     1277normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1278minor-latin;mso-hansi-theme-font:minor-latin'>1.0</span></b> and then do <b
     1279style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1280mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Models/Fit</span></b>
     1281to run the IPG fitting. The IPG algorithm did not converge in 100 cycles and
     1282resulting size distribution is a little choppy but has roughly the same bimodal
     1283distribution found by <span class=SpellE>MaxEnt</span>.</p>
    12731284
    12741285<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    12851296style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    12861297mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Error
    1287 multiplier</span></b> to 2.0; the IPG fit con<span style='mso-no-proof:yes'>verges
    1288 in &lt;20 cycles and gives a smoother size distribution.<o:p></o:p></span></p>
     1298multiplier</span></b> to <b style='mso-bidi-font-weight:normal'><span
     1299style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1300mso-hansi-theme-font:minor-latin'>2.0</span></b>; the IPG fit con<span
     1301style='mso-no-proof:yes'>verges in &lt;20 cycles and gives a smoother size
     1302distribution.<o:p></o:p></span></p>
    12891303
    12901304<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    12981312<p class=MsoNormal><o:p>&nbsp;</o:p></p>
    12991313
    1300 <p class=MsoNormal>The bimodal distribution is again quite clear with ~1400A
    1301 and ~150A diameter particles. This method appears to give a better fit to the
     1314<p class=MsoNormal>The bimodal distribution is again quite clear with ~1400Å
     1315and ~150Å diameter particles. This method appears to give a better fit to the
    13021316data than the <span class=SpellE>MaxEnt</span> method particularly in the
    1303 Q~0.3A region’</p>
     1317Q~0.003Å<sup>-1</sup> region’</p>
    13041318
    13051319<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    … …  
    13321346mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.0</span></b>.</p>
    13331347
    1334 <p class=MsoNormal>You should save this GSAS-II project as it will be used in tutorials
    1335 for fitting small angle scattering data; I used <span class=SpellE><b
    1336 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1337 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>alumina.gpx</span></b></span>.</p>
     1348<p class=MsoNormal>You should save this GSAS-II project as it will be used in
     1349the tutorial for fitting small angle scattering data; I used <span
     1350class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1351"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1352minor-latin'>alumina.gpx</span></b></span>.</p>
    13381353
    13391354</div>
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