Changeset 2653
- Timestamp:
- Jan 21, 2017 3:11:39 PM (6 years ago)
- Files:
-
- 6 edited
Legend:
- Unmodified
- Added
- Removed
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Tutorials/FitPeaks/Fit Peaks.htm
r2389 r2653 1611 1611 style='font-family:"Calibri",sans-serif;mso-ascii-theme-font:minor-latin; 1612 1612 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 1613 minor-latin'> changed</span></b> rowof entry boxes to set <span class=SpellE><b1613 minor-latin'>new</span></b> column of entry boxes to set <span class=SpellE><b 1614 1614 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri",sans-serif; 1615 1615 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family: … … 1626 1626 limit lines have moved to these positions; the green lower limit is just below 1627 1627 the 1<sup>st</sup> peak and the red upper limit is in a wide gap between peaks. 1628 You may also drag the limit lines to the desired location or place them by a left 1628 You may also drag the limit lines to the desired location. Limits may 1629 also be set by a left 1629 1630 mouse click on a data point for the lower limit or a right click on a data 1630 1631 point for the upper limit.</p> 1631 1632 1632 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape 1633 id="Picture_x0020_3" o:spid="_x0000_i1048" type="#_x0000_t75" style='width:226.5pt; 1634 height:123.75pt;visibility:visible;mso-wrap-style:square'> 1635 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/> 1636 </v:shape><![endif]--><![if !vml]><img border=0 width=302 height=165 1637 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p> 1633 <p class=MsoNormal><span style='mso-no-proof:yes'> 1634 <img border=0 width=296 height=121 1635 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"></span></p> 1638 1636 1639 1637 <h2>Step 3: Determine Peak Positions</h2> -
trunk/GSASIIctrls.py
r2651 r2653 3295 3295 try: 3296 3296 self.frame.OnFileSave(event) 3297 GPX = self.frame.GSASprojectfile 3297 3298 except AttributeError: 3298 3299 self.frame.G2frame.OnFileSave(event) 3299 GSASIIpath.svnUpdateProcess(projectfile=self.frame.GSASprojectfile) 3300 GPX = self.frame.G2frame.GSASprojectfile 3301 GSASIIpath.svnUpdateProcess(projectfile=GPX) 3300 3302 return 3301 3303 … … 3354 3356 dlg.Destroy() 3355 3357 print('start regress to '+str(ver)) 3356 GSASIIpath.svnUpdateProcess(3357 projectfile=self.frame.GSASprojectfile,3358 version=str(ver)3359 )3360 3358 try: 3361 3359 self.frame.OnFileSave(event) 3360 GPX = self.frame.GSASprojectfile 3362 3361 except AttributeError: 3363 3362 self.frame.G2frame.OnFileSave(event) 3363 GPX = self.frame.G2frame.GSASprojectfile 3364 GSASIIpath.svnUpdateProcess(projectfile=GPX,version=str(ver)) 3364 3365 return 3365 3366 -
trunk/GSASIIplot.py
r2647 r2653 2154 2154 else: 2155 2155 Lines.append(Plot.axvline(item[0],color=colors[Ni%6],picker=2.)) 2156 if Ni == N+1: 2157 Lines[-1].set_lw(Lines[-1].get_lw()+1) 2156 2158 if G2frame.PatternTree.GetItemText(PickId) == 'Limits': 2157 2159 tip = 'On data point: Lower limit - L MB; Upper limit - R MB. On limit: MB down to move' -
trunk/GSASIIpwdGUI.py
r2650 r2653 498 498 499 499 def OnLSQPeakFit(event): 500 if G2frame.dataDisplay.IsCellEditControlEnabled(): # complete any grid edits in progress 501 G2frame.dataDisplay.HideCellEditControl() 502 G2frame.dataDisplay.DisableCellEditControl() 500 503 if not G2frame.GSASprojectfile: #force a save of the gpx file so SaveState can write in the same directory 501 504 G2frame.OnFileSaveas(event) 502 OnPeakFit('LSQ')505 wx.CallAfter(OnPeakFit,'LSQ') 503 506 504 507 def OnOneCycle(event): 505 OnPeakFit('LSQ',oneCycle=True) 508 if G2frame.dataDisplay.IsCellEditControlEnabled(): # complete any grid edits in progress 509 G2frame.dataDisplay.HideCellEditControl() 510 G2frame.dataDisplay.DisableCellEditControl() 511 wx.CallAfter(OnPeakFit,'LSQ',oneCycle=True) 506 512 507 513 def OnSeqPeakFit(event): … … 636 642 finally: 637 643 print 'finished' 638 dlg.Destroy() 639 G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),copy.copy(peaks))640 UpdatePeakGrid(G2frame,copy.copy(peaks))644 dlg.Destroy() 645 newpeaks = copy.copy(peaks) 646 G2frame.PatternTree.SetItemPyData(G2gd.GetPatternTreeItemId(G2frame,PatternId, 'Peak List'),newpeaks) 641 647 G2plt.PlotPatterns(G2frame,plotType='PWDR') 648 wx.CallAfter(UpdatePeakGrid,G2frame,newpeaks) 642 649 return 643 650 … … 677 684 678 685 def KeyEditPeakGrid(event): 686 '''Respond to pressing a key to act on selection of a row, column or cell 687 in the Peak List table 688 ''' 679 689 rowList = G2frame.dataDisplay.GetSelectedRows() 680 690 colList = G2frame.dataDisplay.GetSelectedCols() … … 687 697 elif event.GetKeyCode() == wx.WXK_SHIFT: 688 698 event.Skip(True) 689 elif rowList: 699 elif rowList and (event.GetKeyCode() == wx.WXK_DELETE or event.GetKeyCode() == 8): 700 # pressing the delete key or backspace deletes selected peak(s) 690 701 G2frame.dataDisplay.ClearSelection() 691 if event.GetKeyCode() == wx.WXK_DELETE: 692 G2frame.dataDisplay.ClearGrid() 693 rowList.sort() 694 rowList.reverse() 695 nDel = 0 696 for row in rowList: 697 G2frame.PeakTable.DeleteRow(row) 698 nDel += 1 699 if nDel: 700 msg = wg.GridTableMessage(G2frame.PeakTable, 701 wg.GRIDTABLE_NOTIFY_ROWS_DELETED,0,nDel) 702 G2frame.dataDisplay.ProcessTableMessage(msg) 703 data['peaks'] = G2frame.PeakTable.GetData()[:-nDel] 704 G2frame.PatternTree.SetItemPyData(G2frame.PickId,data) 705 G2frame.dataDisplay.ForceRefresh() 706 setBackgroundColors() 707 708 elif colList: 702 G2frame.dataDisplay.ClearGrid() 703 rowList.sort() 704 rowList.reverse() 705 nDel = 0 706 for row in rowList: 707 G2frame.PeakTable.DeleteRow(row) 708 nDel += 1 709 if nDel: 710 msg = wg.GridTableMessage(G2frame.PeakTable, 711 wg.GRIDTABLE_NOTIFY_ROWS_DELETED,0,nDel) 712 G2frame.dataDisplay.ProcessTableMessage(msg) 713 data['peaks'] = G2frame.PeakTable.GetData()[:-nDel] 714 G2frame.PatternTree.SetItemPyData(G2frame.PickId,data) 715 wx.CallAfter(G2frame.dataDisplay.ForceRefresh) 716 setBackgroundColors() 717 elif colList and (event.GetKeyCode() == 89 or event.GetKeyCode() == 78): 709 718 G2frame.dataDisplay.ClearSelection() 710 719 key = event.GetKeyCode() … … 715 724 elif key == 78: #'N' 716 725 for row in range(G2frame.PeakTable.GetNumberRows()): data['peaks'][row][col]=False 717 elif selectList :726 elif selectList and (event.GetKeyCode() == 89 or event.GetKeyCode() == 78): 718 727 G2frame.dataDisplay.ClearSelection() 719 728 key = event.GetKeyCode() … … 724 733 elif key == 78: #'N' 725 734 data['peaks'][row][col]=False 735 else: 736 event.Skip() 737 return 726 738 G2plt.PlotPatterns(G2frame,plotType='PWDR') 739 #wx.CallAfter(G2frame.dataDisplay.ForceRefresh) # did not always work 740 wx.CallAfter(UpdatePeakGrid,G2frame,data) 727 741 728 742 def SelectVars(rows): … … 764 778 SelectVars(range(G2frame.dataDisplay.GetNumberRows())) 765 779 766 def on SelectedRow(event):780 def onCellListSClick(event): 767 781 '''Called when a peak is selected so that it can be highlighted in the plot 768 782 ''' 769 783 event.Skip() 770 wx.CallAfter(G2plt.PlotPatterns,G2frame,plotType='PWDR') 771 784 r,c = event.GetRow(),event.GetCol() 785 if c < 0: # replot except whan a column is selected 786 wx.CallAfter(G2plt.PlotPatterns,G2frame,plotType='PWDR') 787 788 def onCellListDClick(event): 789 '''Called after a double-click on a cell label''' 790 r,c = event.GetRow(),event.GetCol() 791 grid = G2frame.dataDisplay 792 if r < 0 and c < 0: 793 for row in range(grid.GetNumberRows()): 794 grid.SelectRow(row,True) 795 for col in range(grid.GetNumberCols()): 796 grid.SelectCol(col,True) 797 elif r > 0: #row label: select it and replot! 798 grid.ClearSelection() 799 grid.SelectRow(r,True) 800 wx.CallAfter(G2frame.dataDisplay.ForceRefresh) 801 wx.CallAfter(G2plt.PlotPatterns,G2frame,plotType='PWDR') 802 elif c > 0: #column label: just select it (& redisplay) 803 grid.ClearSelection() 804 grid.SelectCol(c,True) 805 if grid.GetColLabelValue(c) != 'refine': return 806 choice = ['Y - vary all','N - vary none',] 807 dlg = wx.SingleChoiceDialog(G2frame.dataFrame, 808 'Select refinement option for '+grid.GetColLabelValue(c-1), 809 'Refinement controls',choice) 810 dlg.CenterOnParent() 811 if dlg.ShowModal() == wx.ID_OK: 812 sel = dlg.GetSelection() 813 if sel == 0: 814 for row in range(grid.GetNumberRows()): data['peaks'][row][c]=True 815 else: 816 for row in range(grid.GetNumberRows()): data['peaks'][row][c]=False 817 wx.CallAfter(UpdatePeakGrid,G2frame,data) 818 772 819 #====================================================================== 773 820 # beginning of UpdatePeakGrid init … … 837 884 G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_CHANGE, RefreshPeakGrid) 838 885 G2frame.dataDisplay.Bind(wx.EVT_KEY_DOWN, KeyEditPeakGrid) 839 G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, onSelectedRow) 840 G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK, onSelectedRow) 886 G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_CLICK, onCellListSClick) 887 # G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_LEFT_CLICK, onCellListSClick) 888 G2frame.dataDisplay.Bind(wg.EVT_GRID_LABEL_LEFT_DCLICK, onCellListDClick) 889 # G2frame.dataDisplay.Bind(wg.EVT_GRID_CELL_LEFT_DCLICK, onCellListDClick) 841 890 G2frame.dataDisplay.SetMargins(0,0) 842 891 G2frame.dataDisplay.AutoSizeColumns(False) 843 892 G2frame.dataFrame.setSizePosLeft([535,350]) 844 G2frame.dataFrame.SendSizeEvent()893 #G2frame.dataFrame.SendSizeEvent() 845 894 846 895 ################################################################################ -
trunk/help/gsasII.html
r2611 r2653 3619 3619 <LI>Menu <B><A name="Calculate_menu">Calculate</A></B> 3620 3620 <DL style='margin-left:.2in'> 3621 <DT><b> Make newPDFs</b>3621 <DT><b>Setup PDFs</b> 3622 3622 <DD>This creates the pair distribution function (PDF) controls for 3623 each powder pattern selected in the dialog box. See <b><a 3624 href="#PDF_Controls">PDF Controls</a></b> for further directions. 3623 each powder pattern selected in the dialog box, but does not compute 3624 the PDF, which must be done from <b><a 3625 href="#PDF">PDF tree entries</a></b>. See <b><a 3626 href="#PDF_Controls">PDF Controls</a></b> for information on the PDF 3627 input. 3625 3628 <DT><b>View LS parms</b> 3626 3629 <DD>This shows a dialog box with all the parameters for your … … 4982 4985 4983 4986 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4984 "Times New Roman"'>This window shows the list of peaks that will be used by the 4985 peak fitting refinement. It is filled by picking peaks in the powder pattern 4986 displayed in the GSASII Plots window as a sequence of ‘+’ marks.<span 4987 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 4988 text-underline:none'><o:p></o:p></span></span></span></p> 4987 "Times New Roman"'>The Peak List data tree entry is used to fit 4988 diffraction peaks at user-supplied positions (not generated from a 4989 unit cell). Peak positions and intensities may be selected for 4990 individual refinement. Gaussian (sigma) and 4991 Lorentzian (gamma) peak widths may be varied individually or the values 4992 may be generated from the U,V & W (sigma) and X & Y (gamma) values in the Instrument 4993 Parameters tree item: If individual values are 4994 refined, then the value in the table is used. If values are not 4995 refined, then those determined by U,V & W and/or X & Y are placed in 4996 the table and are used. Likewise, the background is generated using the parameters in 4997 the Background data tree entry and the range of data used in the fit 4998 is set from the Limits tree item. Note that optionally the parameters on 4999 the Background and in the Instrument 5000 Parameters tree items may be refined as peak settings are fitted. 5001 </p> 4989 5002 4990 5003 <h5 style='margin-left:.5in'> 4991 5004 What can I do here?</a></h5> 4992 5005 4993 <h5 style='margin-left:81.0pt;text-indent:-.25in;mso-list:l13 level1 lfo22'><span 4994 style='mso-bookmark:Index_Peaks'><![if !supportLists]><span class=MsoHyperlink><span 4995 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4996 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 4997 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4998 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4999 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5000 bold'>Menu ‘</span></span><span style='mso-bookmark:Index_Peaks'><span 5001 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Peak Fitting</span></span><span 5002 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 5003 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>’ – <span 5004 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5005 text-underline:none'><o:p></o:p></span></span></span></span></h5> 5006 5007 <h5 style='margin-left:1.5in;text-indent:-.25in;mso-list:l13 level2 lfo22; 5008 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5009 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5010 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 5011 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 5012 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5013 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Auto search</span></span><span 5014 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 5015 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – this fills 5006 <P style='margin-left:1.0in'> 5007 There are three ways to interact with Peak List data tree item: 5008 through its menu, labeled <B>Peak Fitting</B>, through interaction 5009 with the peak list table, and through interactions with the plot. 5010 </P> 5011 5012 <P style='margin-left:1.0in'> 5013 The following interactions are available with the peak table: 5014 </P> 5015 5016 <BL> 5017 <LI style='margin-left:1.25in'> 5018 You can change individual 5019 peak coefficient values. Enter the value then press Enter or Tab or click the 5020 mouse elsewhere in the Peak List window. This will set the new value. 5021 </LI><P> 5022 <LI style='margin-left:1.25in'> 5023 You can change the individual refine flags either by 5024 clicking on the check boxes. 5025 </LI><P> 5026 <LI style='margin-left:1.25in'> 5027 You can change all refine flags in a column by clicking on a single one 5028 and then click on the column label above. The entire column 5029 should be highlighted in blue. 5030 Type ‘y’ to set the refine flags or ‘n’ to clear the flags. This 5031 can also be done by double-clicking on the column label, which 5032 brings up a menu. 5033 </LI><P> 5034 <LI style='margin-left:1.25in'> 5035 You can delete peaks in the Peak List by selecting a row by clicking 5036 on the row label to the left (multiple selection of rows is 5037 allowed). Selected rows will be highlighted in the plot (see 5038 below). Then press the Delete or backspace key. (Note that peaks 5039 can also be deleted from the plot, see below.) 5040 </LI><P> 5041 <LI style='margin-left:1.25in'> 5042 You can highlight a peak by clicking or double-clicking on the row 5043 label (to the left) for a peak. The color of the line will change from 5044 blue to green.</LI> 5045 </BL> 5046 5047 <P style='margin-left:1.0in'> 5048 The <B>Peak Fitting</B> menu contains the following commands:</P> 5049 5050 <DL style='margin-left:1.25in'> 5051 <DT>Set sel. ref flags</DT> 5052 <DD>If one or more row of peaks are selected by clicking on the peak 5053 label to the left, this menu item can be used to set the refinement 5054 flags for the selected reflections. 5055 </DD> 5056 <DT>Set all ref flags</DT> 5057 <DD>This sets refinement flags for all peaks in the table. 5058 </DD> 5059 <DT>Auto search</DT> 5060 <DD> 5061 This fills 5016 5062 the table with peak positions. These are selected based on peak tops that are 5017 5063 substantially above background. Noisy data will give spurious peaks and small 5018 peaks or shoulders will not be found. Examine results & modify as needed.<span 5019 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5020 text-underline:none'><o:p></o:p></span></span></span></span></h5> 5021 5022 <h5 style='margin-left:1.5in;text-indent:-.25in;mso-list:l13 level2 lfo22; 5023 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5024 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5025 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 5026 none;text-underline:none'><span style='mso-list:Ignore'>b.<span 5027 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5028 class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span 5029 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 5030 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – resets peak 5064 peaks or shoulders will not be found. Examine results & modify as 5065 needed. 5066 </DD> 5067 <DT>UnDo</DT> 5068 <DD>Resets peak 5031 5069 parameters, background and instrument parameter values varied in the last peak 5032 5070 fitting refinement back to their original values. Use this to recover from a 5033 failed refinement. Note:<span style='mso-spacerun:yes'> </span>there is only a 5034 single level of recovery available.<span class=MsoHyperlink><span 5035 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 5036 5037 <h5 style='margin-left:1.5in;text-indent:-.25in;mso-list:l13 level2 lfo22; 5038 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5039 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5040 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 5041 none;text-underline:none'><span style='mso-list:Ignore'>c.<span 5042 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5043 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ <span 5044 class=SpellE>PeakFit</span></span></span><span style='mso-bookmark:Index_Peaks'><span 5045 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5046 normal;mso-bidi-font-weight:bold'> – perform a least squares fit of the peaks 5071 failed refinement. Note: only one previous refinement is saved, so 5072 this cannot be pressed twice to return to the refinement before the 5073 previous. 5074 </DD> 5075 <DT>PeakFit</DT> 5076 <DD>Performs a least squares fit of the peaks 5047 5077 in Peak List to the data. Any peak parameters, background parameters and 5048 5078 instrument parameters with refine checked will be varied in this refinement. … … 5055 5085 are widely different, their individual sigma and gamma parameters may be 5056 5086 refined. If the refinement results in negative peak coefficients, these will be 5057 highlighted in red. If this happens, you should </span></span><span 5058 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 5059 color:windowtext'>UnDo</span></span><span style='mso-bookmark:Index_Peaks'><span 5060 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5061 normal;mso-bidi-font-weight:bold'> the refinement and reconsider your choice of 5062 parameters to be varied.<span class=MsoHyperlink><span style='color:windowtext; 5063 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 5064 5065 <h5 style='margin-left:1.5in;text-indent:-.25in;mso-list:l13 level2 lfo22; 5066 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5067 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5068 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 5069 none;text-underline:none'><span style='mso-list:Ignore'>d.<span 5070 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5071 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one 5072 cycle </span></span><span style='mso-bookmark:Index_Peaks'><span 5073 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5074 normal;mso-bidi-font-weight:bold'>– perform a single cycle of least squares 5087 highlighted in red. If this happens, you should use the <B>UnDo</B> 5088 menu item (above) to return to the refinement and reconsider your choice of 5089 parameters to be varied. 5090 </DD> 5091 5092 <DT>LSQ one cycle </DT> 5093 <DD> 5094 Perform a single cycle of least squares 5075 5095 refinement. This can be used in difficult cases to get a refinement started 5076 toward convergence.<span class=MsoHyperlink><span style='color:windowtext; 5077 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 5078 5079 <h5 style='margin-left:1.5in;text-indent:-.25in;mso-list:l13 level2 lfo22; 5080 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5081 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5082 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 5083 none;text-underline:none'><span style='mso-list:Ignore'>e.<span 5084 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5085 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Reset sig 5086 and gam </span></span><span style='mso-bookmark:Index_Peaks'><span 5087 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5088 normal;mso-bidi-font-weight:bold'>– this resets the values of sigma and gamma 5089 to those computed from the instrument parameters U, V, W, X & Y.<span 5090 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5091 text-underline:none'><o:p></o:p></span></span></span></span></h5> 5092 5093 <h5 style='margin-left:1.5in;text-indent:-.25in;mso-list:l13 level2 lfo22; 5094 tab-stops:list 1.0in'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5095 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5096 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 5097 none;text-underline:none'><span style='mso-list:Ignore'>f.<span 5098 style='font:7.0pt "Times New Roman"'> 5099 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5100 "Times New Roman";color:windowtext'>Clear peaks </span></span><span 5101 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 5102 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– this removes 5103 all the peaks from the Peak List.<span class=MsoHyperlink><span 5104 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 5105 5106 <h5 style='margin-left:81.0pt;text-indent:-.25in;mso-list:l13 level1 lfo22'><span 5107 style='mso-bookmark:Index_Peaks'><![if !supportLists]><span class=MsoHyperlink><span 5108 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5109 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 5110 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5111 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5112 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5113 bold'>You can add peaks to the Peak list using the mouse on the plot by: 1) 5114 position the pointer near to the top point on a peak, 2) press the left mouse 5115 button. The selected peak will be added to the Peak List in its correct sorted 5116 order and a blue vertical line will be plotted on that position. Be sure that 5117 the Zoom/Pan buttons are not selected on the Plot window. We recommend that you 5096 toward convergence. 5097 </DD> 5098 5099 <DT>Reset sig and gam </DT> 5100 <DD> 5101 This resets the values of sigma and gamma in the table 5102 to those computed from the instrument parameters U, V, W, X & Y. 5103 </DD> 5104 5105 <DT>Peak copy</DT> 5106 <DD>Copy the currebt set of peaks to other histogram(s) 5107 </DD> 5108 5109 <DT>Seq PeakFit</DT> 5110 <DD>Fit peaks for multiple histograms 5111 </DD> 5112 5113 <DT>Clear peaks</DT> 5114 <DD>This removes all the peaks from the Peak List. 5115 </DD> 5116 5117 <DT>Move selected peak</DT> 5118 <DD> 5119 A peak may be moved using the following process: select it 5120 in the table by clicking on its label (to left), use this menu 5121 item. The peak line will then follow movement of the mouse in 5122 the plot window. Click with the left mouse button to set a new 5123 position. Click with the right mouse button to delete that 5124 peak. Click outside the axes to abort the move and return to the 5125 previous position. (Note that peak movement is also possible 5126 with the plot window, see below.) 5127 </DD> 5128 </DL> 5129 5130 <h5 style='margin-left:.5in'><span 5131 style='mso-fareast-font-family:"Times New Roman"'> 5132 What is plotted here?</span></h5> 5133 <P style='margin-left:1.0in'> 5134 The plot window shows the observed and computed patterns, as well as 5135 the background and peak positions. Observed points are shown as blue 5136 crosses (+) and the fitted pattern is shown as a solid green line. The 5137 background is shown as a red line and the difference curve is shown as 5138 a cyan (turquoise) line, below the observed and computed 5139 pattern. Peak positions are shown as vertical blue lines (or 5140 green when selected). The upper and lower data limits are shown as red 5141 and green dashed vertical lines, respectively. 5142 </P> 5143 5144 <h5 style='margin-left:.5in'><span 5145 style='mso-fareast-font-family:"Times New Roman"'> 5146 What can I do with the plot?</span></h5> 5147 <BL> 5148 <P style='margin-left:1.0in'> 5149 For all actions involving mouse clicks such as those below, be sure that 5150 the Zoom/Pan buttons are not selected on the Plot window, as the mouse 5151 clicks will be used for zooming or panning, not the desired action. 5152 </P> 5153 <LI style='margin-left:1.25in'> 5154 You can add peaks to the Peak list using the mouse on the plot by: 5155 position the cursor pointer onto a cross for an observed point and 5156 pressing the left mouse 5157 button. The selected peak will be added to the Peak List in the 5158 appropriate position to keep peaks sorted 5159 and a blue vertical line will be plotted on that position. We recommend that you 5118 5160 begin picking peaks from the right side of the pattern; that way the tool tip 5119 won’t be in your way as you select peaks.<span class=MsoHyperlink><span 5120 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 5121 5122 <h5 style='margin-left:81.0pt;text-indent:-.25in;mso-list:l13 level1 lfo22'><span 5123 style='mso-bookmark:Index_Peaks'><![if !supportLists]><span class=MsoHyperlink><span 5124 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5125 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 5126 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 5127 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5128 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5129 bold'>You can move a Peak List item using the mouse on the plot by: 1) position 5130 the pointer on the blue line for the peak you wish to move, 2) holding the left 5131 mouse button down, drag to the desired position & then release the button. 5132 The peak line will be drawn in the new position. Be sure that the Zoom/Pan 5133 buttons are not selected on the Plot window.<span class=MsoHyperlink><span 5134 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 5135 5136 <p class=MsoListParagraphCxSpFirst style='margin-left:81.0pt;mso-add-space: 5137 auto;text-indent:-.25in;mso-list:l13 level1 lfo22'><span style='mso-bookmark: 5138 Index_Peaks'><![if !supportLists]><span class=MsoHyperlink><span 5139 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5140 none;text-underline:none'><span style='mso-list:Ignore'>4.<span 5141 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5142 style='mso-fareast-font-family:"Times New Roman"'>You can change individual 5143 peak coefficient values. Enter the value then press Enter or Tab or click the 5144 mouse elsewhere in the Peak List window. This will set the new value.<span 5145 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5146 text-underline:none'><o:p></o:p></span></span></span></span></p> 5147 5148 <p class=MsoListParagraphCxSpLast style='margin-left:81.0pt;mso-add-space:auto; 5149 text-indent:-.25in;mso-list:l13 level1 lfo22'><span style='mso-bookmark:Index_Peaks'><![if !supportLists]><span 5150 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5151 color:windowtext;text-decoration:none;text-underline:none'><span 5152 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 5153 </span></span></span></span><![endif]>You can change the refine flags either by 5154 clicking on the box or by selecting one and then selecting the column (a single 5155 click on the column heading; column should show in blue). Then type ‘y’ to set 5156 the refine flags or ‘n’ to clear the flags. </span><span style='mso-bookmark: 5157 Index_Peaks'><span class=MsoHyperlink><span style='mso-fareast-font-family: 5158 "Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5159 5160 <h5 style='margin-left:81.0pt;text-indent:-.25in;mso-list:l13 level1 lfo22'><span 5161 style='mso-bookmark:Index_Peaks'><![if !supportLists]><span class=MsoHyperlink><span 5162 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5163 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 5164 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 5165 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5166 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5167 bold'>You can delete peaks in the Peak List by selecting rows (should appear in 5168 blue) and then pressing the Delete key. You can also delete peaks using the 5161 won’t be in your way as you select peaks. 5162 </LI><P> 5163 <LI style='margin-left:1.25in'> 5164 You can delete peaks using the 5169 5165 mouse on the plot by positioning the pointer on the blue line for the peak to 5170 5166 be deleted and then pressing the right mouse button. The blue line should 5171 vanish and the corresponding peak will be removed from the Peak List. Be sure 5172 that the Zoom/Pan buttons are not selected on the Plot window.<span 5173 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5174 text-underline:none'><o:p></o:p></span></span></span></span></h5> 5175 5167 vanish and the corresponding peak will be removed from the Peak 5168 List. 5169 </LI><P> 5170 <LI style='margin-left:1.25in'> 5171 You can move a Peak List item using the mouse on the plot by: position 5172 the pointer on the blue line for the peak you wish to move and then hold the left 5173 mouse button down, dragging the line to the desired position. When the 5174 mouse button is released, the peak line will be drawn in the new 5175 position. 5176 </LI><P> 5177 <LI style='margin-left:1.25in'> 5178 The fit limits can be changed without selecting the Limits item in the 5179 data tree from the plot. Change the upper and lower Tmin values by clicking on the 5180 appropriate vertical line and dragging it to the right or left. 5181 </LI> 5182 </BL> 5176 5183 <h4 style='margin-left:0.25in'><a name="PWDR_Index_Peak_List"></a><u> 5177 5184 Index Peak List</u></a></h4> … … 5536 5543 <p class=MsoNormal style='margin-left:.5in'> 5537 5544 A PDF entry is created from a <a href="#PWDR">powder histogram (PWDR 5538 entry)</a> using the <b> Make newPDFs</b> entry in the <A5545 entry)</a> using the <b>Setup PDFs</b> entry in the <A 5539 5546 href="#Calculate_menu">Calculate menu</A>. The main PDF data tree item 5540 has no parameters and provides no new menu items. When this item is5541 selected, the <a href="#PDF_ I_Q">I(Q) function</a> is plotted, see below.5547 displays the same window as the PDF Controls, below. When this item is 5548 selected, the <a href="#PDF_S_Q">S(Q) function</a> is plotted, see below. 5542 5549 5543 5550 <h4 style='margin-left:0.25in'><a name="PDF_Controls">PDF Controls</a></h4> … … 5553 5560 <a href="#PDF_G_R">G(R) functions</a> to be plotted, as described 5554 5561 below. 5562 </p> 5563 <p class=MsoNormal style='margin-left:.5in'>The Optimize PDF button 5564 can be used to refine the values of the "Flat Bkg", "Background ratio" 5565 and "Ruland width" parameters to best agree with the -4*pi*r line that 5566 is plotted for r < Rmin. Rmin should be set to a distance below the 5567 shortest expected interatomic distance for the material. 5555 5568 </p> 5556 5569 … … 5583 5596 forced with this menu item. 5584 5597 <DT>Compute all PDFs 5585 <DD>Recomputes the PDFs for all PDF entries. This is usually done 5586 after Copy Controls is used. 5598 <DD>Recomputes the PDFs for all selected PDF entries. This is usually done 5599 after Copy Controls is used. By default PDFs are optimized to 5600 reduce the low G(r) region, but this can be turned off. 5587 5601 </DL> 5588 5602 … … 7200 7214 <hr size=2 width="100%" align=center> 7201 7215 7202 <!-- hhmts start -->Last modified: Wed Jan 4 16:40:54CST 2017 <!-- hhmts end -->7216 <!-- hhmts start -->Last modified: Sat Jan 21 14:53:49 CST 2017 <!-- hhmts end --> 7203 7217 7204 7218 </div>
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