Changeset 624


Ignore:
Timestamp:
May 18, 2012 1:24:05 PM (9 years ago)
Author:
vondreele
Message:

changes to reflect import options & removal of items from data menu

Location:
trunk/help
Files:
6 edited

Legend:

Unmodified
Added
Removed
  • trunk/help/Combined refinement.htm

    r611 r624  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>8</o:Revision>
    26   <o:TotalTime>1530</o:TotalTime>
     25  <o:Revision>9</o:Revision>
     26  <o:TotalTime>1532</o:TotalTime>
    2727  <o:Created>2012-05-10T13:32:00Z</o:Created>
    28   <o:LastSaved>2012-05-11T15:29:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-18T18:09:00Z</o:LastSaved>
    2929  <o:Pages>8</o:Pages>
    30   <o:Words>2361</o:Words>
    31   <o:Characters>13462</o:Characters>
     30  <o:Words>2367</o:Words>
     31  <o:Characters>13498</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>112</o:Lines>
    3434  <o:Paragraphs>31</o:Paragraphs>
    35   <o:CharactersWithSpaces>15792</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>15834</o:CharactersWithSpaces>
    3636  <o:Version>14.00</o:Version>
    3737 </o:DocumentProperties>
     
    12321232<p class=MsoNormal>In this training exercise you will refine the structure of
    12331233lead <span class=SpellE>sulphate</span> using both constant wavelength X-ray
    1234 and neutron data. The problem here is that the two experiments were done at
    1235 different temperatures (X-ray at room temperature &amp; neutron at low
    1236 temperature) so the patterns don’t correspond to the same lattice parameters.
    1237 The structure is orthorhombic with five different atomic sites. The exercise
    1238 will finish with the generation of the two Fourier maps and you can then see
    1239 the effects the different neutron scattering lengths and x-ray scattering
    1240 factors have on the maps. The neutron data was taken on the D1a powder
    1241 diffractometer at the ILL, Grenoble, France using 1.909Å wavelength neutrons, while
    1242 the x-ray data was taken on a standard laboratory Bragg-Brentano diffractometer
    1243 with Cu K<span style='font-family:Symbol'>a</span> radiation.</p>
     1234and neutron data. The problem here is that the two experiments were done at different
     1235temperatures (X-ray at room temperature &amp; neutron at low temperature) so
     1236the patterns don’t correspond to the same lattice parameters. The structure is
     1237orthorhombic with five different atomic sites. The exercise will finish with
     1238the generation of the two Fourier maps and you can then see the effects the
     1239different neutron scattering lengths and x-ray scattering factors have on the
     1240maps. The neutron data was taken on the D1a powder diffractometer at the ILL,
     1241Grenoble, France using 1.909Å wavelength neutrons, while the x-ray data was
     1242taken on a standard laboratory Bragg-Brentano diffractometer with Cu K<span
     1243style='font-family:Symbol'>a</span> radiation.</p>
    12441244
    12451245<p class=MsoNormal>We recommend that you do the two exercises <strong><a
     
    12611261the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    12621262mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1263 minor-latin'>Data/Read powder data</span></b> menu item to read the first data
    1264 file into GSAS-II. This read option is set to read any of the powder data
    1265 formats (except neutron TOF time map files) defined for GSAS (angles in <span
    1266 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
     1263minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
     1264first data file into GSAS-II. This read option is set to read any of the powder
     1265data formats (except neutron TOF time map files) defined for GSAS (angles in <span
     1266class=SpellE>centidegrees</span>). Other submenu items will read the <span
     1267class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1268"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1269minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
     1270the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1271style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1272mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1273format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1274style='mso-spacerun:yes'>  </span>Change the file directory to <b
    12671275style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    12681276mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1269 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
    1270 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
    1271 the file directory to <b style='mso-bidi-font-weight:normal'><span
    1272 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1273 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/PbSO4</span></b><span
    1274 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1275 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
    1276 file; you will need to change the file type to <b style='mso-bidi-font-weight:
    1277 normal'>All files (*.*)</b> to find the desired file.</span></p>
     1277minor-latin'>Exercises/PbSO4</span></b><span style='font-family:"Calibri","sans-serif";
     1278mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1279minor-latin'> to find the file; you will need to change the file type to <b
     1280style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1281file.</span></p>
    12781282
    12791283<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l2 level1 lfo2'><![if !supportLists]><span
     
    17321736
    17331737<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1734  id="Picture_x0020_10" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:359.25pt;
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     1739 visibility:visible;mso-wrap-style:square'>
    17361740 <v:imagedata src="Combined%20refinement_files/image009.png" o:title=""/>
    17371741</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=496
    1738 src="Combined%20refinement_files/image009.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1742src="Combined%20refinement_files/image009.png" v:shapes="_x0000_i1031"><![endif]></span></p>
    17391743
    17401744<p class=MsoNormal>Select the three parameters (<b style='mso-bidi-font-weight:
     
    17631767tab of <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    17641768mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1765 minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each powder
    1766 pattern. However, the neutron data is of much lower resolution than the x-ray
    1767 data and is thus less sensitive to sample broadening effects. Select <span
     1769minor-latin'>Phase data for PbSO4</span></b> window. There is a set for each
     1770powder pattern. However, the neutron data is of much lower resolution than the
     1771x-ray data and is thus less sensitive to sample broadening effects. Select <span
    17681772class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    17691773"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    18771881
    18781882<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1879  id="_x0000_i1030" type="#_x0000_t75" style='width:525pt;height:450pt;
    1880  visibility:visible;mso-wrap-style:square'>
     1883 id="Picture_x0020_10" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:525pt;
     1884 height:450pt;visibility:visible;mso-wrap-style:square'>
    18811885 <v:imagedata src="Combined%20refinement_files/image010.png" o:title=""/>
    18821886</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1883 src="Combined%20refinement_files/image010.png" v:shapes="_x0000_i1030"><![endif]></span></p>
     1887src="Combined%20refinement_files/image010.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
    18841888
    18851889<p class=MsoNormal>I adjusted the plot with the <b style='mso-bidi-font-weight:
     
    18901894
    18911895<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1892  id="Picture_x0020_12" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
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     1896 id="_x0000_i1029" type="#_x0000_t75" style='width:525pt;height:450pt;
     1897 visibility:visible;mso-wrap-style:square'>
    18941898 <v:imagedata src="Combined%20refinement_files/image011.png" o:title=""/>
    18951899</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1896 src="Combined%20refinement_files/image011.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1900src="Combined%20refinement_files/image011.png" v:shapes="_x0000_i1029"><![endif]></span></p>
    18971901
    18981902<p class=MsoNormal>Again I repositioned the plot and the reflection tick marks.
     
    21442148
    21452149<p class=MsoNormal>At the completion of the Rietveld refinement, one of the
    2146 final processing steps is to extract a set of structure factors for each phase in
    2147 each powder pattern used in the calculation. These can be found in Reflection
    2148 Lists in each PWDR item in the GSAS-II data tree. For example, the one for the
    2149 x-ray data is</p>
     2150final processing steps is to extract a set of structure factors for each phase
     2151in each powder pattern used in the calculation. These can be found in
     2152Reflection Lists in each PWDR item in the GSAS-II data tree. For example, the
     2153one for the x-ray data is</p>
    21502154
    21512155<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2152  id="_x0000_i1028" type="#_x0000_t75" style='width:492.75pt;height:262.5pt;
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     2157 height:262.5pt;visibility:visible;mso-wrap-style:square'>
    21542158 <v:imagedata src="Combined%20refinement_files/image012.png" o:title=""/>
    21552159</v:shape><![endif]--><![if !vml]><img border=0 width=657 height=350
    2156 src="Combined%20refinement_files/image012.png" v:shapes="_x0000_i1028"><![endif]></span></p>
     2160src="Combined%20refinement_files/image012.png" v:shapes="Picture_x0020_12"><![endif]></span></p>
    21572161
    21582162<p class=MsoNormal>I’ve widened the window so you can see all the columns that
     
    23062310
    23072311<p class=MsoListParagraphCxSpMiddle>This time only the <span class=SpellE>Pb</span>
    2308 atoms can be seen in the density map, the S atoms are barely visible at the lowest
    2309 contour level setting and the O atoms are invisible. This is also expected based
    2310 on the relative x-ray scattering power of these atoms; <span class=SpellE>Pb</span>
    2311 with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span> S (16 e<sup>-</sup>)
    2312 and O (8 e<sup>-</sup>).</p>
     2312atoms can be seen in the density map, the S atoms are barely visible at the
     2313lowest contour level setting and the O atoms are invisible. This is also
     2314expected based on the relative x-ray scattering power of these atoms; <span
     2315class=SpellE>Pb</span> with 82 e<sup>-</sup> far <span class=SpellE>outscatters</span>
     2316S (16 e<sup>-</sup>) and O (8 e<sup>-</sup>).</p>
    23132317
    23142318<p class=MsoListParagraphCxSpLast><o:p>&nbsp;</o:p></p>
  • trunk/help/Fit Peaks.htm

    r617 r624  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>14</o:Revision>
    26   <o:TotalTime>251</o:TotalTime>
     25  <o:Revision>15</o:Revision>
     26  <o:TotalTime>256</o:TotalTime>
    2727  <o:Created>2012-05-05T16:28:00Z</o:Created>
    28   <o:LastSaved>2012-05-16T23:47:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-18T18:04:00Z</o:LastSaved>
    2929  <o:Pages>9</o:Pages>
    30   <o:Words>1781</o:Words>
    31   <o:Characters>10154</o:Characters>
     30  <o:Words>1787</o:Words>
     31  <o:Characters>10190</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>84</o:Lines>
    3434  <o:Paragraphs>23</o:Paragraphs>
    35   <o:CharactersWithSpaces>11912</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>11954</o:CharactersWithSpaces>
    3636  <o:Version>14.00</o:Version>
    3737 </o:DocumentProperties>
     
    11441144the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    11451145mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1146 minor-latin'>Data/Read powder data</span></b> menu item to read the data file
    1147 into the current GSAS-II project. This read option is set to read any of the
    1148 powder data formats (except neutron TOF time map files) defined for GSAS
    1149 (angles in <span class=SpellE>centidegrees</span>). It will also read the <span
    1150 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1151 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1152 minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format
    1153 (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1146minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
     1147data file into the current GSAS-II project. This read option is set to read any
     1148of the powder data formats (except neutron TOF time map files) defined for GSAS
     1149(angles in <span class=SpellE>centidegrees</span>). Other submenu items will read
     1150the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1151style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1152mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span>
     1153format or the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1154style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1155mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1156format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    11541157style='mso-spacerun:yes'>  </span>Change the file directory to <b
    11551158style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    12681271
    12691272<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1270  id="_x0000_i1044" type="#_x0000_t75" style='width:225pt;height:120pt;
    1271  visibility:visible;mso-wrap-style:square'>
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     1274 height:120pt;visibility:visible;mso-wrap-style:square'>
    12721275 <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
    12731276</v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160
    1274 src="Fit%20Peaks_files/image003.png" v:shapes="_x0000_i1044"><![endif]></span></p>
     1277src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
    12751278
    12761279<h2>Step 3: Determine Peak Positions</h2>
     
    14131416style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    14141417style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Now
    1415 add refinement of the peak positions. This can be done by clicking on all the
    1416 refinement flags for the individual peaks or it is possible to set them all at
    1417 the same time using this recipe: </p>
     1418add refinement of the peak positions. This can be done by clicking on all the refinement
     1419flags for the individual peaks or it is possible to set them all at the same
     1420time using this recipe: </p>
    14181421
    14191422<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    17231726 type="#_x0000_t75" style='position:absolute;margin-left:0;margin-top:0;
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    1727  mso-position-horizontal:left;mso-position-horizontal-relative:text;
    1728  mso-position-vertical:top;mso-position-vertical-relative:text'>
     1728 mso-wrap-style:square;mso-width-percent:0;mso-height-percent:0;
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    17391744shape parameters in <b style='mso-bidi-font-weight:normal'><span
    17401745style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1741 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>.
    1742 You will be asked for a project file name at the first refinement (I used ‘<span
    1743 class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    1744 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1745 minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
     1746mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Instrument
     1747Parameters</span></b>. You will be asked for a project file name at the first
     1748refinement (I used ‘<span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1749style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1750mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>jadarite</span></b></span><b
    17461751style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    17471752mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
  • trunk/help/Laboratory X.htm

    r611 r624  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>14</o:Revision>
    26   <o:TotalTime>1438</o:TotalTime>
     25  <o:Revision>15</o:Revision>
     26  <o:TotalTime>1444</o:TotalTime>
    2727  <o:Created>2012-05-08T16:04:00Z</o:Created>
    28   <o:LastSaved>2012-05-09T18:01:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-18T17:59:00Z</o:LastSaved>
    2929  <o:Pages>9</o:Pages>
    30   <o:Words>3124</o:Words>
    31   <o:Characters>17808</o:Characters>
     30  <o:Words>3132</o:Words>
     31  <o:Characters>17857</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>148</o:Lines>
    3434  <o:Paragraphs>41</o:Paragraphs>
    35   <o:CharactersWithSpaces>20891</o:CharactersWithSpaces>
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    634634        {mso-style-name:"Heading 2 Char";
     635        mso-style-noshow:yes;
    635636        mso-style-priority:9;
    636637        mso-style-unhide:no;
     
    648649span.Heading3Char
    649650        {mso-style-name:"Heading 3 Char";
     651        mso-style-noshow:yes;
    650652        mso-style-priority:9;
    651653        mso-style-unhide:no;
     
    973975<div class=WordSection1>
    974976
    975 <h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder Data
    976 - Fluroapatite</span><o:p></o:p></strong></h1>
     977<h1><strong><span style='mso-bidi-font-weight:normal'>Laboratory X-ray Powder
     978Data - Fluroapatite</span><o:p></o:p></strong></h1>
    977979
    978980<p class=MsoNormal>In this tutorial you will refine the structure of <span
    979981class=SpellE>fluoroapatite</span>, <span class=GramE>Ca<sub>5</sub>F(</span>PO<sub>4</sub>)<sub>3</sub>,
    980 using constant wavelength laboratory X-ray powder diffraction data. At the completion
    981 of the refinement you will then prepare a drawing of the <span class=SpellE>fluoroapatite</span>
    982 structure. The structure is hexagonal with four different kinds of atoms spread
    983 over seven different sites. The data was taken on a conventional Bragg-Brentano
    984 powder diffractometer using <span class=SpellE>CuK</span><sub><span
    985 style='font-family:Symbol'>a</span></sub> radiation.</p>
     982using constant wavelength laboratory X-ray powder diffraction data. At the
     983completion of the refinement you will then prepare a drawing of the <span
     984class=SpellE>fluoroapatite</span> structure. The structure is hexagonal with
     985four different kinds of atoms spread over seven different sites. The data was
     986taken on a conventional Bragg-Brentano powder diffractometer using <span
     987class=SpellE>CuK</span><sub><span style='font-family:Symbol'>a</span></sub>
     988radiation.</p>
    986989
    987990<p class=MsoNormal>If you have not done so already, <a
     
    10001003the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10011004mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1002 minor-latin'>Data/Read powder data</span></b> menu item to read the data file
    1003 into GSAS-II. This read option is set to read any of the powder data formats
    1004 (except neutron TOF time map files) defined for GSAS (angles in <span
    1005 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
     1005minor-latin'>Import/Import Powder Data/from GSAS file</span></b> menu item to
     1006read the data file into GSAS-II. This read option is set to read any of the
     1007powder data formats (except neutron TOF time map files) defined for GSAS
     1008(angles in <span class=SpellE>centidegrees</span>). The <span class=SpellE><b
    10061009style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10071010mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    10081011minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
    1009 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
    1010 the file directory to <b style='mso-bidi-font-weight:normal'><span
     1012class=SpellE>Topas</span>, etc. can also be read via the <b style='mso-bidi-font-weight:
     1013normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1014minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import/Import
     1015Powder Data</span></b> menus.<span style='mso-spacerun:yes'>  </span>Change the
     1016file directory to <b style='mso-bidi-font-weight:normal'><span
    10111017style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    10121018mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/<span
     
    13331339class=SpellE>pulldown</span> menu. Select <b style='mso-bidi-font-weight:normal'><span
    13341340style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1335 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Import Phase
    1336 GSAS.EXP
    1337 </span></b> The file selection dialog will still be set to the
    1338 directory the data was found; click on <b style='mso-bidi-font-weight:normal'><span
    1339 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1340 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
     1341mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>from GSAS .EXP
     1342file. </span></b><span class=GramE>The</span> file selection dialog will still
     1343be set to the directory the data was found; click on <b style='mso-bidi-font-weight:
     1344normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1345minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>FAP.EXP</span></b>
    13411346and <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    13421347mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     
    14051410<p class=MsoNormal>You may have noticed that the background in this powder
    14061411pattern rises significantly at low angles; there is also a less apparent rise
    1407 at the high angle end as well. The default background function doesn’t handle
    1408 this very well so find the <b style='mso-bidi-font-weight:normal'><span
     1412at the high angle end as well. The default background function doesn’t handle this
     1413very well so find the <b style='mso-bidi-font-weight:normal'><span
    14091414style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    14101415mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Background</span></b>
     
    22842289style='mso-spacerun:yes'>    </span>Z<span
    22852290style='mso-spacerun:yes'>               </span>( 6)<span
    2286 style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'> 
    2287 </span><span style='mso-spacerun:yes'> </span>Y-X,1/2+Z<br>
     2291style='mso-spacerun:yes'>     </span>Y ,<span style='mso-spacerun:yes'>  
     2292</span>Y-X,1/2+Z<br>
    22882293<br>
    22892294<br>
     
    23642369class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>F4<span
    23652370style='mso-spacerun:yes'>          </span>O6<span
    2366 style='mso-spacerun:yes'>          </span>O7 <span
    2367 style='mso-spacerun:yes'>         </span><span class=SpellE>O7</span><span
     2371style='mso-spacerun:yes'>          </span>O7<span
     2372style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><span
    23682373style='mso-spacerun:yes'>          </span><span class=SpellE>O7</span><br>
    23692374<span style='mso-spacerun:yes'>  </span>F4<span style='mso-spacerun:yes'>     
     
    24032408style='mso-spacerun:yes'>  </span>P3<span style='mso-spacerun:yes'> 
    24042409</span>at<span style='mso-spacerun:yes'>   </span>0.39688(20) 0.36762(19)<span
    2405 style='mso-spacerun:yes'>      </span><span
    2406 style='mso-spacerun:yes'>  </span>0.25<br>
     2410style='mso-spacerun:yes'>    </span><span
     2411style='mso-spacerun:yes'>    </span>0.25<br>
    24072412********************************************************************************<br>
    24082413<span style='mso-spacerun:yes'>  </span>To<span style='mso-spacerun:yes'>      
     
    24862491</span>cell +(sym. op.)<span style='mso-spacerun:yes'>      </span><span
    24872492class=GramE>dist.</span><span style='mso-spacerun:yes'>        </span>O5<span
    2488 style='mso-spacerun:yes'>      </span><span
    2489 style='mso-spacerun:yes'>    </span><span class=SpellE>O5</span><span
     2493style='mso-spacerun:yes'>    </span><span
     2494style='mso-spacerun:yes'>      </span><span class=SpellE>O5</span><span
    24902495style='mso-spacerun:yes'>          </span><span class=SpellE>O5</span><span
    24912496style='mso-spacerun:yes'>          </span>O6<span
     
    25602565</span>2.3441(26)<span style='mso-spacerun:yes'>   </span>102.87(15)<span
    25612566style='mso-spacerun:yes'>  </span>85.36(16)<span style='mso-spacerun:yes'>  
    2562 </span>77.52(11)<span style='mso-spacerun:yes'>  </span><span
    2563 style='mso-spacerun:yes'> </span>141.11(28)<br>
     2567</span>77.52(11)<span style='mso-spacerun:yes'>   </span>141.11(28)<br>
    25642568<span style='mso-spacerun:yes'>  </span>O7<span style='mso-spacerun:yes'>     
    25652569</span>[ 0 1 1]<span style='mso-spacerun:yes'>  </span>+(<span
  • trunk/help/Neutron CW Powder Data.htm

    r600 r624  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>10</o:Revision>
    26   <o:TotalTime>635</o:TotalTime>
     25  <o:Revision>11</o:Revision>
     26  <o:TotalTime>637</o:TotalTime>
    2727  <o:Created>2012-05-06T20:38:00Z</o:Created>
    28   <o:LastSaved>2012-05-07T21:35:00Z</o:LastSaved>
     28  <o:LastSaved>2012-05-18T18:07:00Z</o:LastSaved>
    2929  <o:Pages>8</o:Pages>
    30   <o:Words>1686</o:Words>
    31   <o:Characters>9616</o:Characters>
     30  <o:Words>1693</o:Words>
     31  <o:Characters>9651</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    3333  <o:Lines>80</o:Lines>
    3434  <o:Paragraphs>22</o:Paragraphs>
    35   <o:CharactersWithSpaces>11280</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>11322</o:CharactersWithSpaces>
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    3737 </o:DocumentProperties>
     
    4545<!--[if gte mso 9]><xml>
    4646 <w:WordDocument>
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    4748  <w:SpellingState>Clean</w:SpellingState>
    4849  <w:GrammarState>Clean</w:GrammarState>
     
    982983
    983984<p class=MsoNormal>In this training exercise you will refine the structure of
    984 yttrium iron/aluminum garnet using constant wavelength neutron data. The
    985 structure is cubic with four different atomic sites two of which are occupied
    986 by both iron and aluminum. The data was taken on the D1a powder diffractometer
    987 at the ILL, Grenoble, France using 1.909Å wavelength neutrons.</p>
     985yttrium iron/aluminum garnet using constant wavelength neutron data. The structure
     986is cubic with four different atomic sites two of which are occupied by both
     987iron and aluminum. The data was taken on the D1a powder diffractometer at the
     988ILL, Grenoble, France using 1.909Å wavelength neutrons.</p>
    988989
    989990<p class=MsoNormal>If you have not done so already, <a
     
    997998the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    998999mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    999 minor-latin'>Data/Read powder data</span></b> menu item to read the data file
    1000 into GSAS-II. This read option is set to read any of the powder data formats
    1001 (except neutron TOF time map files) defined for GSAS (angles in <span
    1002 class=SpellE>centidegrees</span>). It will also read the <span class=SpellE><b
     1000minor-latin'>Import/Powder Data/from GSAS file</span></b> menu item to read the
     1001data file into GSAS-II. This read option is set to read any of the powder data
     1002formats (except neutron TOF time map files) defined for GSAS (angles in <span
     1003class=SpellE>centidegrees</span>). Other submenu items will read the <span
     1004class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1005"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1006minor-latin;mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or
     1007the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
     1008style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1009mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1010format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1011style='mso-spacerun:yes'>  </span>Change the file directory to <b
    10031012style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10041013mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
    1005 minor-latin'>xye</span></b></span> format (angles in degrees) used by <span
    1006 class=SpellE>Topas</span>, etc.<span style='mso-spacerun:yes'>  </span>Change
    1007 the file directory to <b style='mso-bidi-font-weight:normal'><span
    1008 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1009 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Exercises/garnet</span></b><span
    1010 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1011 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'> to find the
    1012 file; you will need to change the file type to <b style='mso-bidi-font-weight:
    1013 normal'>All files (*.*)</b> to find the desired file.</span></p>
     1014minor-latin'>Exercises/garnet</span></b><span style='font-family:"Calibri","sans-serif";
     1015mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:
     1016minor-latin'> to find the file; you will need to change the file type to <b
     1017style='mso-bidi-font-weight:normal'>All files (*.*)</b> to find the desired
     1018file.</span></p>
    10141019
    10151020<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo2'><![if !supportLists]><span
     
    11451150to exit. The <b style='mso-bidi-font-weight:normal'><span style='font-family:
    11461151"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1147 minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display
    1148 will change (principally changes in lattice parameter display).</p>
     1152minor-latin;mso-bidi-theme-font:minor-latin'>General</span></b> tab display will
     1153change (principally changes in lattice parameter display).</p>
    11491154
    11501155<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo4'><![if !supportLists]><span
     
    14151420<p class=MsoNormal>To begin use the <b style='mso-bidi-font-weight:normal'><span
    14161421style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1417 mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append atom</span></b>
    1418 in the menu on the <b style='mso-bidi-font-weight:normal'><span
     1422mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Edit/Append
     1423atom</span></b> in the menu on the <b style='mso-bidi-font-weight:normal'><span
    14191424style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    14201425mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>Atoms</span></b>
     
    16631668style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    16641669mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>frac</span></b></span>
    1665 for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span>
    1666 we will show you one method now. Select row <b style='mso-bidi-font-weight:
    1667 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1668 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
     1670for the Fe/Al sites. There are many ways to do <span class=GramE>this,</span> we
     1671will show you one method now. Select row <b style='mso-bidi-font-weight:normal'><span
     1672style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1673mso-hansi-theme-font:minor-latin;mso-bidi-theme-font:minor-latin'>1</span></b>
    16691674for <span class=GramE>Fe(</span>2) and then holding the Ctrl key down select
    16701675rows <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    18281833</span>y<span style='mso-spacerun:yes'>         </span>z<span
    18291834style='mso-spacerun:yes'>      </span><span class=SpellE>frac</span><span
    1830 style='mso-spacerun:yes'>   </span><span class=SpellE>Uiso</span><o:p></o:p></span></p>
     1835style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span><span
     1836class=SpellE>Uiso</span><o:p></o:p></span></p>
    18311837
    18321838<p class=MsoNormal><span style='font-family:"Courier New"'>------------------------------------------------------<o:p></o:p></span></p>
     
    19191925<p class=MsoNormal><span style='font-family:"Courier New"'><span
    19201926style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    1921 style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>  
    1922 </span>0.00005<span style='mso-spacerun:yes'>   </span>0.00006<span
    1923 style='mso-spacerun:yes'>   </span>0.00006<span
     1927style='mso-spacerun:yes'>  </span><span style='mso-spacerun:yes'> </span>:<span
     1928style='mso-spacerun:yes'>   </span>0.00005<span style='mso-spacerun:yes'>  
     1929</span>0.00006<span style='mso-spacerun:yes'>   </span>0.00006<span
    19241930style='mso-spacerun:yes'>         </span>0.00024<o:p></o:p></span></p>
    19251931
     
    19461952style='mso-spacerun:yes'> </span><span class=GramE>sig</span><span
    19471953style='mso-spacerun:yes'>   </span>:<span style='mso-spacerun:yes'>       
    1948 </span>3.1816<span style='mso-spacerun:yes'>                     </span>52.8438
    1949 <span style='mso-spacerun:yes'>     </span>116.3967<o:p></o:p></span></p>
     1954</span>3.1816<span style='mso-spacerun:yes'>                    
     1955</span>52.8438<span style='mso-spacerun:yes'>      </span>116.3967<o:p></o:p></span></p>
    19501956
    19511957<p class=MsoNormal><span style='font-family:"Courier New"'><o:p>&nbsp;</o:p></span></p>
  • trunk/help/gsasII.html

    r613 r624  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>93</o:Revision>
    28   <o:TotalTime>2865</o:TotalTime>
     27  <o:Revision>94</o:Revision>
     28  <o:TotalTime>2877</o:TotalTime>
    2929  <o:Created>2011-11-28T16:49:00Z</o:Created>
    30   <o:LastSaved>2012-05-11T15:39:00Z</o:LastSaved>
     30  <o:LastSaved>2012-05-18T18:22:00Z</o:LastSaved>
    3131  <o:Pages>8</o:Pages>
    32   <o:Words>7198</o:Words>
    33   <o:Characters>41032</o:Characters>
     32  <o:Words>7200</o:Words>
     33  <o:Characters>41042</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>341</o:Lines>
     35  <o:Lines>342</o:Lines>
    3636  <o:Paragraphs>96</o:Paragraphs>
    37   <o:CharactersWithSpaces>48134</o:CharactersWithSpaces>
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    606606a:link, span.MsoHyperlink
    607         {mso-style-priority:99;
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    608609        color:blue;
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    19641965</v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1026" type="#_x0000_t75"
    1965  alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"
     1966 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"
    19661967 style='position:absolute;margin-left:44.8pt;margin-top:0;width:96pt;height:96pt;
    19671968 z-index:251657728;visibility:visible;mso-wrap-style:square;
     
    19761977</v:shape><![endif]--><![if !vml]><img width=128 height=128 src=gsas2logo.png
    19771978align=right
    1978 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"
     1979alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo"
    19791980v:shapes="Picture_x0020_2"><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Help
    19801981for GSAS-II<o:p></o:p></span></h1>
     
    19971998style='font-weight:normal'>Starting GSAS-II</span></a><o:p></o:p></strong></p>
    19981999
     2000<p class=MsoNormal><strong><a href="Fit%20Peaks.htm"><span style='font-weight:
     2001normal'>Powder pattern peak picking, fitting and indexing</span></a><o:p></o:p></strong></p>
     2002
     2003<p class=MsoNormal><strong><a href="Laboratory%20X.htm"><span style='font-weight:
     2004normal'>Lab X-ray powder pattern Rietveld refinement</span></a><o:p></o:p></strong></p>
     2005
     2006<p class=MsoNormal><strong><a href="Neutron%20CW%20Powder%20Data.htm"><span
     2007style='font-weight:normal'>CW Neutron powder pattern Rietveld refinement with
     2008constraints</span></a><o:p></o:p></strong></p>
     2009
     2010<p class=MsoNormal><strong><a href="Combined%20refinement.htm"><span
     2011style='font-weight:normal'>Combined neutron x-ray Rietveld refinement and
     2012Fourier maps</span></a><o:p></o:p></strong></p>
     2013
    19992014<p class=MsoNormal><strong><a
    20002015href="Calibration%20of%20an%20area%20detector%20in%20GSAS.htm"><span
     
    20042019href="Integration%20of%20area%20detector%20data%20in%20GSAS.htm"><span
    20052020style='font-weight:normal'>2-D Image integration</span></a><o:p></o:p></strong></p>
    2006 
    2007 <p class=MsoNormal><strong><a href="Fit%20Peaks.htm"><span style='font-weight:
    2008 normal'>Powder pattern peak picking, fitting and indexing</span></a><o:p></o:p></strong></p>
    2009 
    2010 <p class=MsoNormal><strong><a href="Laboratory%20X.htm"><span style='font-weight:
    2011 normal'>Lab X-ray powder pattern Rietveld refinement</span></a><o:p></o:p></strong></p>
    2012 
    2013 <p class=MsoNormal><strong><a href="Neutron%20CW%20Powder%20Data.htm"><span
    2014 style='font-weight:normal'>CW Neutron powder pattern Rietveld refinement with
    2015 constraints</span></a><o:p></o:p></strong></p>
    2016 
    2017 <p class=MsoNormal><strong><a href="Combined%20refinement.htm"><span
    2018 style='font-weight:normal'>Combined neutron x-ray Rietveld refinement and
    2019 Fourier maps</span></a><o:p></o:p></strong></p>
    20202021
    20212022<p class=MsoNormal><strong>Synchrotron X-ray powder pattern Rietveld refinement<o:p></o:p></strong></p>
     
    21142115option) GSAS-II; useful for escaping from GSAS-II if needed.</span></p>
    21152116
    2116 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><span
    2117 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2118 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Menu
    2119 &#8216;<b style='mso-bidi-font-weight:normal'>Data</b>&#8217; &#8211; </p>
     2117<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><b
     2118style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2119style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2120</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Menu
     2121&#8216;Data&#8217; &#8211; <o:p></o:p></b></p>
    21202122
    21212123<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    21232125style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    21242126style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2125 style='mso-bidi-font-weight:normal'>Read powder data&#8230;</b> - Read in
    2126 powder diffraction patterns (multiple patterns can be selected). GSAS-II can
    2127 read most of the old GSAS powder format files with the position in <span
    2128 class=SpellE>centidegrees</span> 2-theta. It can also read &#8220;<span
    2129 class=SpellE>xye</span>&#8221; format files used by <span class=SpellE>topas</span>
    2130 where the position is in degrees 2-theta. As each file is read, an old GSAS
    2131 style &#8220;instrument parameter file&#8221; is searched for; if not found a <span
    2132 class=SpellE>CuK</span><span style='font-family:Symbol'>a</span> laboratory
    2133 data set is assumed. </p>
    2134 
    2135 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2136 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2137 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2138 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2139 style='mso-bidi-font-weight:normal'>Read image data&#8230;</b> - Read in 2-D
    2140 powder diffraction images (multiple patterns can be selected). GSAS-II can read
    2141 many different image file formats including MAR345 files, Quantum ADSC files,
     2127style='mso-bidi-font-weight:normal'>Read image data&#8230; - Read in 2-D powder
     2128diffraction images (multiple patterns can be selected). GSAS-II can read many
     2129different image file</b> formats including MAR345 files, Quantum ADSC files,
    21422130and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of these
    21432131formats have data fields that should contain relevant information for the
     
    21482136<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    21492137auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2150 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2151 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2138style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
     2139style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    21522140style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks&#8230;</b> - Read
    21532141in a list of powder pattern peak positions as either a d-spacing table or a set
     
    21572145<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    21582146auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
     2147style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
     2148style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2149style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p>
     2150
     2151<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2152auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    21592153style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    21602154style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2161 style='mso-bidi-font-weight:normal'>Read single crystal data&#8230;</b> - </p>
     2155style='mso-bidi-font-weight:normal'>Sum image data</b> - </p>
    21622156
    21632157<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    21652159style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span
    21662160style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2167 style='mso-bidi-font-weight:normal'>Sum powder data</b> - </p>
    2168 
    2169 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2170 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2171 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
    2172 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2173 style='mso-bidi-font-weight:normal'>Sum image data</b> - </p>
    2174 
    2175 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2176 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2177 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
    2178 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    21792161style='mso-bidi-font-weight:normal'>Add phase</b> &#8211; This begins the
    21802162creation of a new phase in the data tree (under Phases). You are first prompted
     
    21882170<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    21892171auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2190 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
    2191 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2172style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span
     2173style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    21922174style='mso-bidi-font-weight:normal'>Delete phase</b> &#8211; This will remove a
    21932175phase from the data tree. A dialog box will present the list of phases; pick
     
    21962178<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    21972179auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2198 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span
    2199 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2200 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Rename
    2201 data</b> &#8211; This might be a bad idea!!</p>
     2180style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
     2181style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2182style='mso-bidi-font-weight:normal'>Rename data</b> &#8211; This might be a bad
     2183idea!!</p>
    22022184
    22032185<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    22042186auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2205 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span
    2206 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    2207 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    2208 data</b> &#8211; This will remove an item from the data tree. A dialog box with
    2209 a list of choices is presented.</p>
     2187style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
     2188style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
     2189style='mso-bidi-font-weight:normal'>Delete data</b> &#8211; This will remove an
     2190item from the data tree. A dialog box with a list of choices is presented.</p>
    22102191
    22112192<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><span
     
    22302211style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b>
    22312212&#8211; This shows a dialog box with all the parameters for your project; those
    2232 to be refined are flagged &#8216;True&#8217;, otherwise &#8216;False&#8217;. Blanks
    2233 indicate parameters that are not <span class=SpellE>refinable</span>. The total
    2234 number of refined parameters is also shown at the top of the list. The value of
    2235 each parameter is also given. The parameter names are of the form &#8216;p<span
    2236 class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the phase index,
    2237 &#8216;h&#8217; is the histogram index and &#8216;id&#8217; is the item index
    2238 (if needed). Indexes all begin with &#8216;0&#8217; (zero). Note that for atom
    2239 positions the value is not a <span class=SpellE>refinable</span> parameter, but
    2240 the shift in the value is. Position names are, e.g. &#8216;0:<span class=GramE>:Ax:0&#8217;</span>
    2241 for the x-position of the <span class=SpellE>zeroth</span> atom in the <span
    2242 class=SpellE>zeroth</span> phase while shift names have a &#8216;d&#8217; in
    2243 then, e.g. &#8216;0::dAx:0&#8217;. </p>
     2213to be refined are flagged &#8216;True&#8217;, otherwise &#8216;False&#8217;.
     2214Blanks indicate parameters that are not <span class=SpellE>refinable</span>.
     2215The total number of refined parameters is also shown at the top of the list.
     2216The value of each parameter is also given. The parameter names are of the form
     2217&#8216;p<span class=GramE>:h:name:id&#8217;</span> where &#8216;p&#8217; is the
     2218phase index, &#8216;h&#8217; is the histogram index and &#8216;id&#8217; is the
     2219item index (if needed). Indexes all begin with &#8216;0&#8217; (zero). Note
     2220that for atom positions the value is not a <span class=SpellE>refinable</span>
     2221parameter, but the shift in the value is. Position names are, e.g. &#8216;0:<span
     2222class=GramE>:Ax:0&#8217;</span> for the x-position of the <span class=SpellE>zeroth</span>
     2223atom in the <span class=SpellE>zeroth</span> phase while shift names have a
     2224&#8216;d&#8217; in then, e.g. &#8216;0::dAx:0&#8217;. </p>
    22442225
    22452226<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    22692250style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    22702251style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2271 style='mso-bidi-font-weight:normal'>Import Phase (specific) - </b></p>
     2252style='mso-bidi-font-weight:normal'>Phase - </b></p>
    22722253
    22732254<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    22742255auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    22752256style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span
    2276 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2277 style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP&#8230; - </b>This
    2278 reads one phase from a GSAS experiment file (name.EXP). The file name is found
    2279 in a directory dialog; you can change directories as needed. Only .EXP (or
    2280 .exp) file names are shown. If the selected file has more than one phase, a
    2281 dialog is shown with the choices; only one can be chosen. If you want more than
    2282 one, redo the <b style='mso-bidi-font-weight:normal'>Import Phase GSAS.EXP</b>
     2257style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2258class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
     2259style='mso-bidi-font-weight:normal'> GSAS .EXP file - </b>This reads one phase
     2260from a GSAS experiment file (name.EXP). The file name is found in a directory
     2261dialog; you can change directories as needed. Only .EXP (or .exp) file names
     2262are shown. If the selected file has more than one phase, a dialog is shown with
     2263the choices; only one can be chosen. If you want more than one, redo the <b
     2264style='mso-bidi-font-weight:normal'>Import/Phase/from GSAS .EXP file</b>
    22832265command. After selecting a phase, a dialog box is shown with the proposed phase
    22842266name. You can change it if desired.</p>
     
    22872269auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    22882270style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    2289 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2290 style='mso-bidi-font-weight:normal'>Import Phase PDB&#8230;</b> - This reads
    2291 the macromolecular phase information from a Protein Data Base file (name.PDB or
     2271style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2272class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
     2273style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the
     2274macromolecular phase information from a Protein Data Base file (name.PDB or
    22922275name.ENT). The file name is found in a directory dialog; you can change
    22932276directories as needed. Only .PDB or .ENT file names are shown. Be careful that
    2294 the space group symbol on the &#8216;CRYST1&#8217; record in the PDB file follows
    2295 the GSAS-II conventions (e.g. with spaces between axial fields). A dialog box
    2296 is shown with the proposed phase name. You can change it if desired.</p>
     2277the space group symbol on the &#8216;CRYST1&#8217; record in the PDB file
     2278follows the GSAS-II conventions (e.g. with spaces between axial fields). A
     2279dialog box is shown with the proposed phase name. You can change it if desired.</p>
    22972280
    22982281<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    22992282auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    23002283style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span
    2301 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2302 style='mso-bidi-font-weight:normal'>Import Phase CIF&#8230;</b> This reads one
    2303 phase from a Crystallographic Information File (name.CIF). The file name is
    2304 found in a directory dialog; you can change directories as needed. Only .CIF
    2305 (or .<span class=SpellE>cif</span>) file names are shown. If the selected file
    2306 has more than one phase, a dialog is shown with the choices; only one can be
    2307 chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
    2308 normal'>Import Phase CIF</b> command. After selecting a phase, a dialog box is
    2309 shown with the proposed phase name. You can change it if desired.</p>
     2284style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2285class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
     2286style='mso-bidi-font-weight:normal'> CIF file</b> This reads one phase from a
     2287Crystallographic Information File (name.CIF). The file name is found in a
     2288directory dialog; you can change directories as needed. Only .CIF (or .<span
     2289class=SpellE>cif</span>) file names are shown. If the selected file has more
     2290than one phase, a dialog is shown with the choices; only one can be chosen. If
     2291you want more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Phase/from
     2292CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. After
     2293selecting a phase, a dialog box is shown with the proposed phase name. You can
     2294change it if desired.</p>
    23102295
    23112296<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
    23122297auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
    23132298style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
    2314 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2315 style='mso-bidi-font-weight:normal'>Import Phase GSAS-II <span class=SpellE>gpx</span>&#8230;</b>
     2299style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2300class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b
     2301style='mso-bidi-font-weight:normal'> GSAS-II <span class=SpellE>gpx</span> file</b>
    23162302This reads one phase from a GSAS-II project file (name.GPX). The file name is
    23172303found in a directory dialog; you can change directories as needed. Only .GPX
     
    23192305has more than one phase, a dialog is shown with the choices; only one can be
    23202306chosen. If you want more than one, redo the <b style='mso-bidi-font-weight:
    2321 normal'>Import Phase GSAS-II <span class=SpellE>gpx</span></b> command. After
    2322 selecting a phase, a dialog box is shown with the proposed phase name. You can
    2323 change it if desired.</p>
    2324 
    2325 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2326 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2327 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    2328 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2329 style='mso-bidi-font-weight:normal'>Import Powder Pattern&#8230;</b> - </p>
    2330 
    2331 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
    2332 auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><span
    2333 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
    2334 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    2335 style='mso-bidi-font-weight:normal'>Import HKLs&#8230;</b> - </p>
     2307normal'>Import/Phase/from GSAS-II <span class=SpellE>gpx</span> file</b>
     2308command. After selecting a phase, a dialog box is shown with the proposed phase
     2309name. You can change it if desired.</p>
     2310
     2311<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2312auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2313style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span
     2314style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2315class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
     2316style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     2317one phase from a file trying the formats as described above.</p>
     2318
     2319<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2320auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><b
     2321style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2322style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2323</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder
     2324Data &#8211; <o:p></o:p></b></p>
     2325
     2326<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2327auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2328style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2329style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2330</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
     2331CIF file <o:p></o:p></b></p>
     2332
     2333<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2334auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2335style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2336style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2337</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
     2338GSAS file <o:p></o:p></b></p>
     2339
     2340<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2341auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2342style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2343style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2344</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from <span
     2345class=SpellE>Topas</span> <span class=SpellE>xye</span> file <o:p></o:p></b></p>
     2346
     2347<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2348auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span
     2349style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span
     2350style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
     2351class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b
     2352style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read
     2353one powder diffraction pattern (histogram) from a file trying the formats as
     2354described above.</p>
     2355
     2356<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     2357auto;text-indent:-.25in;mso-list:l11 level2 lfo1'><![if !supportLists]><b
     2358style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2359style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2360</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure
     2361Factor &#8211; <o:p></o:p></b></p>
     2362
     2363<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2364auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2365style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2366style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2367</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
     2368HKL file<o:p></o:p></b></p>
     2369
     2370<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2371auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2372style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2373style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2374</span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>from
     2375CIF file<o:p></o:p></b></p>
     2376
     2377<p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
     2378auto;text-indent:-.25in;mso-list:l11 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b
     2379style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span
     2380style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
     2381</span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
     2382normal'>guess</b></span><b style='mso-bidi-font-weight:normal'> format from
     2383file</b> This attempts to read one set of single crystal structure factors from
     2384a file trying the formats as described above.<b style='mso-bidi-font-weight:
     2385normal'><o:p></o:p></b></p>
    23362386
    23372387<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l11 level1 lfo1'><![if !supportLists]><span
     
    24672517routine. The allowed range is 10<sup>-5</sup> to 100. Smaller values may be
    24682518needed if your initial <span class=GramE>refinement</span> trials immediately
    2469 diverge, however make sure your starting parameter values are &#8216;reasonable&#8217;.
    2470 The selected default (=1.0) normally gives good performance.<o:p></o:p></span></p>
     2519diverge, however make sure your starting parameter values are
     2520&#8216;reasonable&#8217;. The selected default (=1.0) normally gives good
     2521performance.<o:p></o:p></span></p>
    24712522
    24722523<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l15 level1 lfo2'><![if !supportLists]><span
     
    26202671<h3>Histograms</h3>
    26212672
    2622 <p class=MsoNormal>These are shown in the data tree with a prefix of
    2623 &#8216;PWDR&#8217;, &#8217;HKLF&#8217;, &#8216;IMG&#8217;, &#8216;PDF&#8217; or
    2624 &#8216;XXXX&#8217; (future &#8211; restraints??) and usually a file name. These
    2625 constitute the data sets (&#8216;Histograms&#8217;) to be used by GSAS-II for
    2626 analysis. Selection of these items does not produce any information in the data
    2627 window but does display the data in the Plots Window. They are described below.</p>
     2673<p class=MsoNormal>These are shown in the data tree with a prefix of &#8216;PWDR&#8217;,
     2674&#8217;HKLF&#8217;, &#8216;IMG&#8217;, &#8216;PDF&#8217; or &#8216;XXXX&#8217;
     2675(future &#8211; restraints??) and usually a file name. These constitute the
     2676data sets (&#8216;Histograms&#8217;) to be used by GSAS-II for analysis.
     2677Selection of these items does not produce any information in the data window
     2678but does display the data in the Plots Window. They are described below.</p>
    26282679
    26292680<h3><a name="PWD_Analysis"></a>Powder Histograms - PWDR</h3>
     
    27172768style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span
    27182769style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    2719 limits shown to other selected powder patterns. If used, a dialog box (Copy Parameters)
    2720 will appear showing the list of available powder patterns, you can copy the
    2721 limits parameters to any or all of them; select &#8216;All&#8217; to copy them
    2722 to all patterns. Then select &#8216;OK&#8217; to do the copy;
     2770limits shown to other selected powder patterns. If used, a dialog box (Copy
     2771Parameters) will appear showing the list of available powder patterns, you can
     2772copy the limits parameters to any or all of them; select &#8216;All&#8217; to
     2773copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    27232774&#8216;Cancel&#8217; to cancel the operation.<o:p></o:p></span></p>
    27242775
     
    27322783for the background:<o:p></o:p></span></p>
    27332784
    2734 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1).
    2735 A continuous empirical function (&#8216;<span class=SpellE>chebyschev</span>&#8217;,
     2785<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>1). A
     2786continuous empirical function (&#8216;<span class=SpellE>chebyschev</span>&#8217;,
    27362787&#8216;cosine&#8217;, &#8216;<span class=SpellE><span class=GramE>lin</span></span>
    27372788interpolate&#8217;, &#8216;inv interpolate&#8217; &amp; &#8216;log
     
    27902841style='mso-fareast-font-family:"Times New Roman"'>/d.<o:p></o:p></span></p>
    27912842
    2792 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3). A
    2793 set of individual Bragg peaks using the pseudo-Voigt profile function as their
    2794 shapes. Their parameters are &#8216;<span class=SpellE>pos</span>&#8217;,
     2843<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>3).
     2844A set of individual Bragg peaks using the pseudo-Voigt profile function as
     2845their shapes. Their parameters are &#8216;<span class=SpellE>pos</span>&#8217;,
    27952846&#8217;<span class=SpellE>int</span>&#8217;, &#8216;sig&#8217; &amp;
    27962847&#8216;gam&#8217;; each can be selected for refinement. The default values for
     
    29292980instrument parameters shown to other selected powder patterns. If used, a
    29302981dialog box (Copy parameters) will appear showing the list of available powder
    2931 patterns, you can copy the instrument parameters to any or all of them; select &#8216;All&#8217;
    2932 to copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
    2933 &#8216;Cancel&#8217; to cancel the operation. The copy will only work for
    2934 instrument parameters that are commensurate with the one that is shown, e.g.
    2935 single radiation patterns will not be updated from K</span><sub><span
     2982patterns, you can copy the instrument parameters to any or all of them; select
     2983&#8216;All&#8217; to copy them to all patterns. Then select &#8216;OK&#8217; to
     2984do the copy; &#8216;Cancel&#8217; to cancel the operation. The copy will only
     2985work for instrument parameters that are commensurate with the one that is
     2986shown, e.g. single radiation patterns will not be updated from K</span><sub><span
    29362987style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>a</span></sub><sub><span
    29372988style='mso-fareast-font-family:"Times New Roman"'>1</span></sub><span
     
    29482999flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>-
    29493000&#8211; this copies the instrument parameter refinement flags shown to other
    2950 selected powder patterns. If used, a dialog box (Copy refinement flags) will
    2951 appear showing the list of available powder patterns, you can copy the instrument
     3001selected powder patterns. If used, a dialog box (Copy refinement flags) will appear
     3002showing the list of available powder patterns, you can copy the instrument
    29523003parameter refinement flags to any or all of them; select &#8216;All&#8217; to
    29533004copy them to all patterns. Then select &#8216;OK&#8217; to do the copy;
     
    29893040style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine any
    29903041profile coefficients. <b style='mso-bidi-font-weight:normal'>NB</b>: In certain
    2991 circumstances some choices are ignored e.g. Zero is not refined during peak
    2992 fitting. Also some choices may lead to unstable refinement, e.g. <span
    2993 class=GramE>Lam</span> refinement and lattice parameter refinement. Examine the
    2994 &#8216;</span><a href="#Covariance"><span style='mso-fareast-font-family:"Times New Roman"'>Covariance&#8217;</span></a><span
     3042circumstances some choices are ignored e.g. Zero is not refined during peak fitting.
     3043Also some choices may lead to unstable refinement, e.g. <span class=GramE>Lam</span>
     3044refinement and lattice parameter refinement. Examine the &#8216;</span><a
     3045href="#Covariance"><span style='mso-fareast-font-family:"Times New Roman"'>Covariance&#8217;</span></a><span
    29953046style='mso-fareast-font-family:"Times New Roman"'> display for highly
    29963047correlated parameters.<o:p></o:p></span></p>
     
    30003051
    30013052<p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
    3002 window show the various sample dependent parameters for this powder pattern. The
    3003 presence of a refine button indicates which can be refined while others are
     3053window show the various sample dependent parameters for this powder pattern.
     3054The presence of a refine button indicates which can be refined while others are
    30043055fixed. All values can be changed in this window.<o:p></o:p></span></p>
    30053056
    3006 <h5><a name="Powder_Peaks"></a><a name="Peak_List"><span style='mso-bookmark:
    3007 Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>What can
    3008 I do here?</span></span></a><span style='mso-bookmark:Peak_List'><span
    3009 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
     3057<h5><a name="Peak_List"></a><a name="Powder_Peaks"><span style='mso-bookmark:
     3058Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>What can I
     3059do here?</span></span></a><span style='mso-bookmark:Powder_Peaks'><span
     3060style='mso-bookmark:Peak_List'><span style='mso-fareast-font-family:"Times New Roman";
    30103061color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></span></span></h5>
    30113062
    30123063<h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l6 level1 lfo11'><span
    3013 style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
     3064style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span
    30143065style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    30153066normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span
     
    30173068style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    30183069normal;mso-bidi-font-weight:bold'>Menu &#8216;</span></span></span><span
    3019 style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
     3070style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    30203071style='mso-fareast-font-family:"Times New Roman";color:windowtext'>File&#8217;</span></span></span><span
    3021 style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
     3072style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    30223073style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
    30233074normal;mso-bidi-font-weight:bold'> &#8211; <o:p></o:p></span></span></span></h5>
     
    30253076<p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto;
    30263077text-indent:-.25in;mso-list:l6 level2 lfo11;tab-stops:list 1.0in'><span
    3027 style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
     3078style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span
    30283079style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span
    30293080style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30303081style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span></span><span
    3031 style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
     3082style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    30323083style='mso-fareast-font-family:"Times New Roman"'> &#8211; this copies the
    30333084sample parameters shown to other selected powder patterns. If used, a dialog
     
    30393090<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
    30403091text-indent:-.25in;mso-list:l6 level2 lfo11;tab-stops:list 1.0in'><span
    3041 style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><![if !supportLists]><span
     3092style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><![if !supportLists]><span
    30423093style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    30433094style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    30443095style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy
    3045 flags</span></b></span></span><span style='mso-bookmark:Peak_List'><span
    3046 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'>
     3096flags</span></b></span></span><span style='mso-bookmark:Powder_Peaks'><span
     3097style='mso-bookmark:Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>
    30473098- &#8211; this copies the sample parameter refinement flags shown to other
    30483099selected powder patterns. If used, a dialog box (Copy refinement flags) will
     
    30523103&#8216;Cancel&#8217; to cancel the operation. <o:p></o:p></span></span></span></p>
    30533104
    3054 <h4><span style='mso-bookmark:Peak_List'><span style='mso-bookmark:Powder_Peaks'><span
     3105<h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-bookmark:Peak_List'><span
    30553106style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></span></span><span
    30563107style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h4>
     
    30853136class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span
    30863137style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
    3087 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; resets
    3088 peak parameters, background and instrument parameter values varied in the last
    3089 peak fitting refinement back to their original values. Use this to recover from
    3090 a failed refinement. Note:<span style='mso-spacerun:yes'>&nbsp; </span>there is
     3138color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> &#8211; resets peak
     3139parameters, background and instrument parameter values varied in the last peak
     3140fitting refinement back to their original values. Use this to recover from a
     3141failed refinement. Note:<span style='mso-spacerun:yes'>&nbsp; </span>there is
    30913142only a single level of recovery available.<o:p></o:p></span></span></h5>
    30923143
     
    32003251</span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman";
    32013252color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>You can delete
    3202 peaks in the Peak List by selecting rows (should appear in blue) and then pressing
    3203 the Delete key. You can also delete peaks using the mouse on the plot by
    3204 positioning the pointer on the blue line for the peak to be deleted and then
     3253peaks in the Peak List by selecting rows (should appear in blue) and then
     3254pressing the Delete key. You can also delete peaks using the mouse on the plot
     3255by positioning the pointer on the blue line for the peak to be deleted and then
    32053256pressing the right mouse button. The blue line should vanish and the
    32063257corresponding peak will be removed from the Peak List. Be sure that the
     
    32323283positions &amp; intensities from the </span><a href="#Peak_List"><span
    32333284style='mso-fareast-font-family:"Times New Roman"'>Peak List</span></a><span
    3234 style='mso-fareast-font-family:"Times New Roman"'> to make them available for
    3235 the indexing routine. The d-<span class=SpellE>obs</span> is obtained from
     3285style='mso-fareast-font-family:"Times New Roman"'> to make them available for the
     3286indexing routine. The d-<span class=SpellE>obs</span> is obtained from
    32363287Bragg&#8217;s Law after applying the Zero correction shown on the </span><a
    32373288href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman"'>Instrument
     
    35873638you to select a rendering option for all the atoms. For Color a color choice
    35883639dialog is displayed that covers the entire color spectrum. Choose a color by
    3589 any of the means available, press the &#8220;Add to Custom Colors&#8221;,
    3590 select that color in the Custom colors display and then press OK. <b
    3591 style='mso-bidi-font-weight:normal'>NB</b>: selecting Color will make all atoms
    3592 have the same color and for Style &#8220;blank&#8221; means the atoms
    3593 aren&#8217;t rendered and thus the plot will not show any atoms or bonds!</p>
     3640any of the means available, press the &#8220;Add to Custom Colors&#8221;, select
     3641that color in the Custom colors display and then press OK. <b style='mso-bidi-font-weight:
     3642normal'>NB</b>: selecting Color will make all atoms have the same color and for
     3643Style &#8220;blank&#8221; means the atoms aren&#8217;t rendered and thus the
     3644plot will not show any atoms or bonds!</p>
    35943645
    35953646<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo15'><![if !supportLists]><span
     
    36113662style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span
    36123663style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3613 style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to
    3614 be shown as a label for each atom in selection. The choices are: none, type,
    3615 name or number.</p>
     3664style='mso-bidi-font-weight:normal'>Atom label</b> &#8211; select the item to be
     3665shown as a label for each atom in selection. The choices are: none, type, name
     3666or number.</p>
    36163667
    36173668<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    36293680style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span
    36303681style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
    3631 style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the atom
    3632 color back to their defaults for the selected atoms.</p>
     3682style='mso-bidi-font-weight:normal'>Reset atom colors</b> &#8211; return the
     3683atom color back to their defaults for the selected atoms.</p>
    36333684
    36343685<p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
     
    36823733</span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete
    36833734atoms</b> &#8211; clear the entire draw atom table; it is then refilled from
    3684 the Atoms table. You should do this operation after any changes in the Atoms table,
    3685 e.g. by a structure refinement.</p>
     3735the Atoms table. You should do this operation after any changes in the Atoms
     3736table, e.g. by a structure refinement.</p>
    36863737
    36873738<p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l10 level1 lfo15'><![if !supportLists]><span
     
    37023753computed for the atoms in their selection order. The torsion angle is a right
    37033754hand angle about the A2-A3 vector for the sequence of atoms A1-A2-A3-A4. An
    3704 estimated standard deviation is given for the calculated value if a current
    3705 variance-covariance matrix is available. The result is shown on the console
    3706 window; it may be cut &amp; pasted to another application (e.g. Microsoft
    3707 Word).</p>
     3755estimated standard deviation is given for the calculated value if a current variance-covariance
     3756matrix is available. The result is shown on the console window; it may be cut
     3757&amp; pasted to another application (e.g. Microsoft Word).</p>
    37083758
    37093759<p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto;
     
    38613911mso-no-proof:yes'><img border=0 width=225 height=31 id="_x0000_i1032"
    38623912src=graphbar.jpg
    3863 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D:\pyGSAS\help\graphbar.jpg"></span><span
     3913alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D:\pyGSAS\help\graphbar.jpg"></span><span
    38643914style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p>
    38653915
     
    39524002style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
    39534003class=GramE><b style='mso-bidi-font-weight:normal'>r</b></span><b
    3954 style='mso-bidi-font-weight:normal'>: offset right</b> - for a waterfall plot of
    3955 multiple powder profiles, increase the offset to the left. Does not apply if
     4004style='mso-bidi-font-weight:normal'>: offset right</b> - for a waterfall plot
     4005of multiple powder profiles, increase the offset to the left. Does not apply if
    39564006only one pattern.</p>
    39574007
     
    41474197style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
    41484198style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]>Use
    4149 the Zoom and Pan buttons to focus on some section of the variance-covariance matrix.
    4150 </p>
     4199the Zoom and Pan buttons to focus on some section of the variance-covariance
     4200matrix. </p>
    41514201
    41524202<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo23'><![if !supportLists]><span
     
    41944244curves are based on the values of U, V, W, X and Y shown in the Instrument
    41954245Parameters window in parentheses. These are the values for the instrument
    4196 contribution that were set when the powder pattern was first read in to GSAS-II.
    4197 If individual peak fitting has been performed, the values of &#8216;sig&#8217;
    4198 &amp; &#8216;gam&#8217; for the peaks are plotted as &#8216;+&#8217;; these are
    4199 computed from the fitted values of U, V, W, X and Y as well as any sig or gam
    4200 individually refined.<o:p></o:p></span></p>
     4246contribution that were set when the powder pattern was first read in to
     4247GSAS-II. If individual peak fitting has been performed, the values of
     4248&#8216;sig&#8217; &amp; &#8216;gam&#8217; for the peaks are plotted as
     4249&#8216;+&#8217;; these are computed from the fitted values of U, V, W, X and Y
     4250as well as any sig or gam individually refined.<o:p></o:p></span></p>
    42014251
    42024252<h4><span style='mso-fareast-font-family:"Times New Roman"'>Texture </span></h4>
  • trunk/help/gsasII_files/props011.xml

    r613 r624  
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