Changeset 519 for trunk/help


Ignore:
Timestamp:
Mar 11, 2012 12:50:03 PM (10 years ago)
Author:
vondreele
Message:

fixes to ViewParmDialog? try to get size right
add copy of refinement flags to various parameters
put some comment section breaks in
fix to eA derivative & wRp in seq refinement
add to help/gsasII.html

File:
1 edited

Legend:

Unmodified
Added
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  • trunk/help/gsasII.html

    r516 r519  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>66</o:Revision>
    28   <o:TotalTime>2503</o:TotalTime>
     27  <o:Revision>70</o:Revision>
     28  <o:TotalTime>2555</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2012-03-07T17:46:00Z</o:LastSaved>
     30  <o:LastSaved>2012-03-08T21:43:00Z</o:LastSaved>
    3131  <o:Pages>7</o:Pages>
    32   <o:Words>5534</o:Words>
    33   <o:Characters>31548</o:Characters>
     32  <o:Words>6123</o:Words>
     33  <o:Characters>34907</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>262</o:Lines>
    36   <o:Paragraphs>74</o:Paragraphs>
    37   <o:CharactersWithSpaces>37008</o:CharactersWithSpaces>
     35  <o:Lines>290</o:Lines>
     36  <o:Paragraphs>81</o:Paragraphs>
     37  <o:CharactersWithSpaces>40949</o:CharactersWithSpaces>
    3838  <o:Version>12.00</o:Version>
    3939 </o:DocumentProperties>
     
    429429        font-weight:bold;}
    430430h4
    431         {mso-style-priority:9;
     431        {mso-style-noshow:yes;
     432        mso-style-priority:9;
    432433        mso-style-qformat:yes;
    433434        mso-style-link:"Heading 4 Char";
     
    678679span.Heading4Char
    679680        {mso-style-name:"Heading 4 Char";
     681        mso-style-noshow:yes;
    680682        mso-style-priority:9;
    681683        mso-style-unhide:no;
     
    16331635<link href=gsasIIfav.png rel="SHORTCUT ICON">
    16341636<!--[if gte mso 9]><xml>
    1635  <o:shapedefaults v:ext="edit" spidmax="14338"/>
     1637 <o:shapedefaults v:ext="edit" spidmax="15362"/>
    16361638</xml><![endif]--><!--[if gte mso 9]><xml>
    16371639 <o:shapelayout v:ext="edit">
     
    16641666 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    16651667 <o:lock v:ext="edit" aspectratio="t"/>
    1666 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1043" type="#_x0000_t75"
     1668</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1044" type="#_x0000_t75"
    16671669 alt="GSAS-II logo" style='position:absolute;margin-left:56pt;margin-top:0;
    16681670 width:96pt;height:96pt;z-index:1;visibility:visible;mso-wrap-style:square;
     
    16791681<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    16801682is where to find help on various GSAS-II windows and plots. Note that GSAS-II
    1681 operates with three windows: the main <a href="#Data_tree">GSAS-II data tree</a>
     1683operates with four windows: the main <a href="#Data_tree">GSAS-II data tree</a>
    16821684window, which provides a hierarchical view of the current project; the <a
    16831685href="#Data_Frame">GSAS-II data editing</a> window, which shows the contents of
    1684 a particular section of the project, where values can be examined and changed;
    1685 and the <a href="#Plots">GSAS-II Plots</a> window, which shows graphical
    1686 representations of the results. <o:p></o:p></span></p>
     1686a particular section of the project, where values can be examined and changed; the
     1687<a href="#Plots">GSAS-II Plots</a> window, which shows graphical
     1688representations of the results; and the console which has printout information
     1689that can be selected, cut &amp; pasted into a document. <o:p></o:p></span></p>
    16871690
    16881691<div class=MsoNormal align=center style='text-align:center'><span
     
    18401843style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    18411844style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1842 style='mso-bidi-font-weight:normal'>Add phase</b> - </p>
     1845style='mso-bidi-font-weight:normal'>Add phase</b> &#8211; This begins the
     1846creation of a new phase in the data tree (under Phases). You are first prompted
     1847in a dialog box for a name to be assigned to the new phase. Then the <b
     1848style='mso-bidi-font-weight:normal'><a href="#General">General</a></b> tab is
     1849opened for this phase; you should first select the phase type, enter the space
     1850group symbol and then lattice parameters. Note that nonstandard space group
     1851symbols are permitted; there must be spaces between the axial fields (e.g. use &#8216;P
     1852n a 21&#8217; not &#8216;Pna21&#8217;).</p>
    18431853
    18441854<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    18461856style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    18471857style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1848 style='mso-bidi-font-weight:normal'>Delete phase</b> - </p>
     1858style='mso-bidi-font-weight:normal'>Delete phase</b> &#8211; This will remove a
     1859phase from the data tree. A dialog box will present the list of phases; pick one
     1860(or more) to delete.</p>
    18491861
    18501862<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    18531865style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18541866</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Rename data</b>
    1855 - </p>
     1867&#8211; This might be a bad idea!!</p>
    18561868
    18571869<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    18601872style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18611873</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    1862 data</b> - </p>
     1874data</b> &#8211; This will remove an item from the data tree. A dialog box with
     1875a list of choices is presented.</p>
    18631876
    18641877<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
     
    18861899Blanks indicate parameters that are not <span class=SpellE>refinable</span>.
    18871900The total number of refined parameters is also shown at the top of the list.
    1888 The value of each parameter is also given. The parameter names are of the form &#8216;p<span
    1889 class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the phase index, &#8216;h&#8217;
    1890 is the histogram index and &#8216;id&#8217; is the item index (if needed).
    1891 Indexes all begin with &#8216;0&#8217; (zero). Note that for atom positions the
    1892 value is not a <span class=SpellE>refinable</span> parameter, but the shift in
    1893 the value is. Position names are, e.g. &#8216;0:<span class=GramE>:Ax:0&#8217;</span>
    1894 for the x-position of the <span class=SpellE>zeroth</span> atom in the <span
    1895 class=SpellE>zeroth</span> phase while shift names have a &#8216;d&#8217; in
    1896 then, e.g. &#8216;0::dAx:0&#8217;. </p>
     1901The value of each parameter is also given. The parameter names are of the form
     1902&#8216;p<span class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the
     1903phase index, &#8216;h&#8217; is the histogram index and &#8216;id&#8217; is the
     1904item index (if needed). Indexes all begin with &#8216;0&#8217; (zero). Note
     1905that for atom positions the value is not a <span class=SpellE>refinable</span>
     1906parameter, but the shift in the value is. Position names are, e.g. &#8216;0:<span
     1907class=GramE>:Ax:0&#8217;</span> for the x-position of the <span class=SpellE>zeroth</span>
     1908atom in the <span class=SpellE>zeroth</span> phase while shift names have a
     1909&#8216;d&#8217; in then, e.g. &#8216;0::dAx:0&#8217;. </p>
    18971910
    18981911<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    19001913style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    19011914style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1902 style='mso-bidi-font-weight:normal'>Refine</b> &#8211; This performs the refinement
    1903 (Pawley/Rietveld or single crystal) according to the controls set in the <b
    1904 style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b> data
    1905 tree item.</p>
     1915style='mso-bidi-font-weight:normal'>Refine</b> &#8211; This performs the
     1916refinement (Pawley/Rietveld or single crystal) according to the controls set in
     1917the <b style='mso-bidi-font-weight:normal'><a href="#Controls">Controls</a></b>
     1918data tree item.</p>
    19061919
    19071920<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    19091922style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    19101923style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1911 style='mso-bidi-font-weight:normal'>Sequential refine</b> - </p>
    1912 
    1913 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    1914 auto;text-indent:-.25in;mso-list:l9 level2 lfo1'><![if !supportLists]><span
    1915 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    1916 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1917 style='mso-bidi-font-weight:normal'>Solve</b> - </p>
     1924style='mso-bidi-font-weight:normal'>Sequential refine</b> &#8211; This starts a
     1925sequential refinement with the data sets selected in the <b style='mso-bidi-font-weight:
     1926normal'><a href="#Controls">Controls</a></b> data tree item.</p>
    19181927
    19191928<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo1'><![if !supportLists]><span
     
    19321941style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    19331942style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1934 style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP&#8230;</b></p>
     1943style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP&#8230; - </b>This
     1944reads one phase from a GSAS experiment file (name.EXP). The file name is found
     1945in a directory dialog; you can change directories as needed. Only .EXP (or
     1946.exp) file names are shown. If the selected file has more than one phase, a
     1947dialog is shown with the choices; only one can be chosen. If you want more than
     1948one, redo the <b style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP</b>
     1949command. After selecting a phase, a dialog box is shown with the proposed phase
     1950name. You can change it if desired.</p>
    19351951
    19361952<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    19381954style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    19391955style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1940 style='mso-bidi-font-weight:normal'>Import Phase PDB&#8230;</b></p>
     1956style='mso-bidi-font-weight:normal'>Import Phase PDB&#8230;</b> - This reads the
     1957macromolecular phase information from a Protein Data Base file (name.PDB or
     1958name.ENT). The file name is found in a directory dialog; you can change
     1959directories as needed. Only .PDB or .ENT file names are shown. A dialog box is
     1960shown with the proposed phase name. You can change it if desired.</p>
    19411961
    19421962<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    19441964style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    19451965style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1946 style='mso-bidi-font-weight:normal'>Import Phase CIF&#8230;</b></p>
     1966style='mso-bidi-font-weight:normal'>Import Phase CIF&#8230;</b> This reads one
     1967phase from a Crystallographic Information File (name.CIF). The file name is
     1968found in a directory dialog; you can change directories as needed. Only .CIF
     1969(or .<span class=SpellE>cif</span>) file names are shown. If the selected file
     1970has more than one phase, a dialog is shown with the choices; only one can be
     1971chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
     1972normal'>Import Phase CIF</b> command. After selecting a phase, a dialog box is
     1973shown with the proposed phase name. You can change it if desired.</p>
    19471974
    19481975<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     
    19501977style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    19511978style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    1952 style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>&#8230;</b></p>
     1979style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>&#8230;</b>
     1980This reads one phase from a GSAS-II project file (name.GPX). The file name is
     1981found in a directory dialog; you can change directories as needed. Only .GPX
     1982(or .<span class=SpellE>gpx</span>) file names are shown. If the selected file
     1983has more than one phase, a dialog is shown with the choices; only one can be
     1984chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
     1985normal'>Import Phase GSAS-II <span class=SpellE>gpx</span></b> command. After
     1986selecting a phase, a dialog box is shown with the proposed phase name. You can
     1987change it if desired.</p>
    19531988
    19541989<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    22202255the result of the sum can be varied in the refinement. The keyword
    22212256&#8216;FUNCT&#8217; marks it as a function; the &#8216;Refine?&#8217; box
    2222 indicates your choice to refine the result of the sum. A Delete button can be used
    2223 to remove it.<o:p></o:p></span></p>
     2257indicates your choice to refine the result of the sum. A Delete button can be
     2258used to remove it.<o:p></o:p></span></p>
    22242259
    22252260<h4><a name=Restraints><span style='mso-fareast-font-family:"Times New Roman"'>Restraints</span></a><span
     
    24402475style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    24412476style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    2442 style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the background
    2443 parameters shown to other selected powder patterns. If used, a dialog box (Copy
    2444 Parameters) will appear showing the list of available powder patterns, you can
    2445 copy the background parameters to any or all of them; select &#8216;All&#8217;
    2446 to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    2447 &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     2477style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
     2478background parameters shown to other selected powder patterns. If used, a
     2479dialog box (Copy Parameters) will appear showing the list of available powder
     2480patterns, you can copy the background parameters to any or all of them; select
     2481&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
     2482do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     2483
     2484<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2485auto;text-indent:-.25in;mso-list:l2 level1 lfo8'><![if !supportLists]><span
     2486style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2487style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2488style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     2489flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>&#8211;
     2490this copies only the refinement flags shown to other selected powder patterns. If
     2491used, a dialog box (Copy Refinement Flags) will appear showing the list of
     2492available powder patterns, you can copy the refinement flags to any or all of
     2493them; select &#8216;All&#8217; to copy them to all patterns. Then select
     2494&#8216;OK&#8217; to do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
    24482495
    24492496<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
     
    24622509style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    24632510style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    2464 style='mso-fareast-font-family:"Times New Roman"'>You can select the number of background
    2465 coefficients to be used (1-36).<o:p></o:p></span></p>
     2511style='mso-fareast-font-family:"Times New Roman"'>You can select the number of
     2512background coefficients to be used (1-36).<o:p></o:p></span></p>
    24662513
    24672514<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span
     
    25192566style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    25202567style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    2521 instrument parameters shown to other selected powder patterns. If used, a
    2522 dialog box (Copy Parameters) will appear showing the list of available powder
     2568instrument parameters shown to other selected powder patterns. If used, a dialog
     2569box (Copy Parameters) will appear showing the list of available powder
    25232570patterns, you can copy the instrument parameters to any or all of them; select
    25242571&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
    2525 do the copy; &#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
     2572do the copy; &#8216;Cancel&#8217; to cancel the operation. The copy will only
     2573work for instrument parameters that are commensurate with the one that is
     2574shown, e.g. single radiation patterns will not be updated from K</span><sub><span
     2575style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2576style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
     2577style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
     2578style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2579style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
     2580style='mso-fareast-font-family:"Times New Roman"'> ones.<o:p></o:p></span></p>
    25262581
    25272582<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    25292584style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    25302585style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2586style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
     2587flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>- &#8211;
     2588this copies the instrument parameter refinement flags shown to other selected
     2589powder patterns. If used, a dialog box (Copy Refinement Flags) will appear
     2590showing the list of available powder patterns, you can copy the instrument
     2591parameter refinement flags to any or all of them; select &#8216;All&#8217; to
     2592copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     2593&#8216;Cancel&#8217; to cancel the operation. The copy will only work for
     2594instrument parameters that are commensurate with the one that is shown, e.g.
     2595single radiation patterns will not be updated from K</span><sub><span
     2596style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2597style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
     2598style='mso-fareast-font-family:"Times New Roman"'>/K</span><sub><span
     2599style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
     2600style='mso-fareast-font-family:"Times New Roman"'>2</span></sub><span
     2601style='mso-fareast-font-family:"Times New Roman"'> ones.<o:p></o:p></span></p>
     2602
     2603<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2604auto;text-indent:-.25in;mso-list:l14 level1 lfo10'><![if !supportLists]><span
     2605style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
     2606style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    25312607style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
    25322608radiation</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
     
    25632639
    25642640<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    2565 window... <o:p></o:p></span></p>
    2566 
    2567 <h5><a name="Powder_Peaks"></a><a name="Peak_List"><span style='mso-bookmark:
    2568 Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What can
    2569 I do here?<o:p></o:p></span></span></a></h5>
    2570 
    2571 <h4><span style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
     2641window show the various sample dependent parameters for this powder pattern. The
     2642presence of a refine button indicates which can be refined while others are
     2643fixed. All values can be changed in this window.<o:p></o:p></span></p>
     2644
     2645<h5><a name="Peak_List"></a><a name="Powder_Peaks"><span style='mso-bookmark:
     2646Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>What can I
     2647do here?<o:p></o:p></span></span></a></h5>
     2648
     2649<h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    25722650style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span><span
    25732651style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
     
    27412819style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Space
    27422820group</span></b><span style='mso-fareast-font-family:"Times New Roman"'>
    2743 &#8211; this should be set when the phase is initialized; it can be changed later.
    2744 Be careful about the impact on Atom site symmetry and multiplicity if you do.
    2745 GSAS-II will recognize any legal space group symbol using the short Hermann-<span
    2746 class=SpellE>Mauguin</span> forms; put a space between the axial fields (e.g.
    2747 &#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups with a choice
    2748 of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup> setting where
    2749 the center of inversion is located at the origin. The choice of space group
    2750 will set the available unit cell parameters.<u><o:p></o:p></u></span></p>
     2821&#8211; this should be set when the phase is initialized; it can be changed
     2822later. Be careful about the impact on Atom site symmetry and multiplicity if
     2823you do. GSAS-II will recognize any legal space group symbol using the short
     2824Hermann-<span class=SpellE>Mauguin</span> forms; put a space between the axial
     2825fields (e.g. &#8216;F d 3 m&#8217; not &#8216;Fd3m&#8217;). For space groups
     2826with a choice of origin (e.g. F d 3 m), GSAS-II always uses the 2<sup>nd</sup>
     2827setting where the center of inversion is located at the origin. The choice of
     2828space group will set the available unit cell parameters.<u><o:p></o:p></u></span></p>
    27512829
    27522830<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    28622940"Times New Roman"'>a</span></b></span><b style='mso-bidi-font-weight:normal'><span
    28632941style='mso-fareast-font-family:"Times New Roman"'>, b, c, alpha, beta, gamma</span></b><span
    2864 style='mso-fareast-font-family:"Times New Roman"'> &#8211; lattice parameters; only
    2865 those permitted by the space group are shown. The volume is computed from the
    2866 values entered.<u><o:p></o:p></u></span></p>
     2942style='mso-fareast-font-family:"Times New Roman"'> &#8211; lattice parameters;
     2943only those permitted by the space group are shown. The volume is computed from
     2944the values entered.<u><o:p></o:p></u></span></p>
    28672945
    28682946<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo12'><![if !supportLists]><span
     
    28702948style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    28712949style='mso-fareast-font-family:"Times New Roman"'>If there are entries in the
    2872 Atoms page then the Elements table is shown next on the General page; you may
    2873 select the isotope (only relevant for neutron diffraction experiments). The
    2874 density is computed depending on this choice, the unit cell volume and the atom
     2950Atoms page then the Elements table is shown next on the General page; you may select
     2951the isotope (only relevant for neutron diffraction experiments). The density is
     2952computed depending on this choice, the unit cell volume and the atom
    28752953fractions/site multiplicities in the entries on the Atoms page.<u><o:p></o:p></u></span></p>
    28762954
     
    30003078style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    30013079style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3002 style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
    3003 atom color back to their defaults for the selected atoms.</p>
     3080style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the atom
     3081color back to their defaults for the selected atoms.</p>
    30043082
    30053083<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    30073085style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    30083086style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3009 style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot view
    3010 point to the first atom in the selection.</p>
     3087style='mso-bidi-font-weight:normal'>View point</b> &#8211; position the plot
     3088view point to the first atom in the selection.</p>
    30113089
    30123090<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    30163094style='mso-bidi-font-weight:normal'>Add atoms</b> &#8211; using the selected
    30173095atoms, new ones are added to the bottom of the list after applying your choice
    3018 of symmetry operator and unit cell translation selected via a dialog display. Duplicate
    3019 atom positions are not retained. Any anisotropic thermal displacement
     3096of symmetry operator and unit cell translation selected via a dialog display.
     3097Duplicate atom positions are not retained. Any anisotropic thermal displacement
    30203098parameters (<span class=SpellE>Uij</span>) will be transformed as appropriate.</p>
    30213099
     
    30533131</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    30543132atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
    3055 the Atoms table. You should do this operation after any changes in the Atoms
    3056 table, e.g. by a structure refinement.</p>
     3133the Atoms table. You should do this operation after any changes in the Atoms table,
     3134e.g. by a structure refinement.</p>
    30573135
    30583136<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l8 level1 lfo13'><![if !supportLists]><span
     
    30943172(e.g. all) atoms then Best plane will give Cartesian coordinates for these
    30953173atoms with respect to a coordinate system where the X-axis is along the longest
    3096 axis of the atom grouping and the Z-axis is along the shortest distance. The origin
    3097 is at the <span class=SpellE>unweighted</span> center of the selected atoms.</p>
     3174axis of the atom grouping and the Z-axis is along the shortest distance. The
     3175origin is at the <span class=SpellE>unweighted</span> center of the selected
     3176atoms.</p>
    30983177
    30993178<h4><a name=Pawley><u>Pawley </u></a><u>reflections<o:p></o:p></u></h4>
     
    31543233style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>You
    31553234can change the individual <span class=SpellE><span class=GramE>Fsq</span></span><span
    3156 class=GramE>(</span><span class=SpellE>hkl</span>) values by selecting it, typing
    3157 in the new value and then pressing enter or selecting somewhere else in the
    3158 table.</p>
     3235class=GramE>(</span><span class=SpellE>hkl</span>) values by selecting it,
     3236typing in the new value and then pressing enter or selecting somewhere else in
     3237the table.</p>
    31593238
    31603239<div class=MsoNormal align=center style='text-align:center'><span
     
    32453324style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    32463325style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    3247 style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across the
    3248 plot, the plot status line will show the cursor position in 2</span><span
     3326style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across
     3327the plot, the plot status line will show the cursor position in 2</span><span
    32493328style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>Q</span><span
    32503329style='mso-fareast-font-family:"Times New Roman"'>, d-spacing and the
     
    33193398style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    33203399class=GramE><b style='mso-bidi-font-weight:normal'>c</b></span><b
    3321 style='mso-bidi-font-weight:normal'>: contour on/off</b> &#8211; if multiple
    3322 powder profiles, then a contour plot is shown of the observed intensities. All
    3323 data sets must be the same length as the first one to be included in the
    3324 contour plot.</p>
     3400style='mso-bidi-font-weight:normal'>: contour on/off</b> &#8211; if multiple powder
     3401profiles, then a contour plot is shown of the observed intensities. All data
     3402sets must be the same length as the first one to be included in the contour
     3403plot.</p>
    33253404
    33263405<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    34533532variance-covariance matrix as a color coded array is shown on this page. The
    34543533color bar to the right shows the range of <span class=SpellE>covariances</span>
    3455 (-1 to 1) and corresponding colors. The parameter names are to the right and
    3456 the parameter numbers are below the plot.<o:p></o:p></span></p>
     3534(-1 to 1) and corresponding colors. The parameter names are to the right and the
     3535parameter numbers are below the plot.<o:p></o:p></span></p>
    34573536
    34583537<h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
     
    35083587<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    35093588plot shows the contributions to the powder pattern peak widths as </span><span
    3510 class=SpellE><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
    3511 style='mso-fareast-font-family:"Times New Roman"'>d</span></span><span
    3512 style='mso-fareast-font-family:"Times New Roman"'>/d (= </span><span
    3513 class=SpellE><span style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
    3514 style='mso-fareast-font-family:"Times New Roman"'>q</span></span><span
    3515 style='mso-fareast-font-family:"Times New Roman"'>/q) <span class=SpellE>vs</span>
     3589style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
     3590style='mso-fareast-font-family:"Times New Roman"'>d/d (= </span><span
     3591style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>D</span><span
     3592style='mso-fareast-font-family:"Times New Roman"'>q/q) <span class=SpellE>vs</span>
    35163593<span class=GramE>q(</span>=2</span><span style='font-family:Symbol;mso-fareast-font-family:
    35173594"Times New Roman"'>p</span><span style='mso-fareast-font-family:"Times New Roman"'>/d)
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