Changeset 1420


Ignore:
Timestamp:
Jul 18, 2014 12:37:03 PM (7 years ago)
Author:
vondreele
Message:

fix plot error with sqrt
fix image use default problem with detdepth
edit several tutorials

Location:
trunk
Files:
20 edited

Legend:

Unmodified
Added
Removed
  • trunk/GSASII.py

    r1413 r1420  
    20842084                            Data['calibrant'] = ''
    20852085                            Data['GonioAngles'] = [0.,0.,0.]
    2086                             Data['DetDepth'] = 0.
    20872086                            Data['DetDepthRef'] = False
    20882087                        else:
  • trunk/GSASIIplot.py

    r1418 r1420  
    961961        if 'PWDR' in plottype:
    962962            if G2frame.SqrtPlot:
     963                olderr = np.seterr(invalid='ignore') #get around sqrt(-ve) error
    963964                Y = np.where(xye[1]>=0.,np.sqrt(xye[1]),-np.sqrt(-xye[1]))
     965                np.seterr(invalid=olderr['invalid'])
    964966            else:
    965967                Y = xye[1]+offset*N
  • trunk/help/Calibration of an area detector in GSAS.htm

    r1377 r1420  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>17</o:Revision>
    28   <o:TotalTime>163</o:TotalTime>
     27  <o:Revision>18</o:Revision>
     28  <o:TotalTime>218</o:TotalTime>
    2929  <o:Created>2012-05-04T19:00:00Z</o:Created>
    30   <o:LastSaved>2014-06-11T17:17:00Z</o:LastSaved>
    31   <o:Pages>4</o:Pages>
    32   <o:Words>853</o:Words>
    33   <o:Characters>4866</o:Characters>
     30  <o:LastSaved>2014-07-18T14:36:00Z</o:LastSaved>
     31  <o:Pages>5</o:Pages>
     32  <o:Words>1056</o:Words>
     33  <o:Characters>6025</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>40</o:Lines>
    36   <o:Paragraphs>11</o:Paragraphs>
    37   <o:CharactersWithSpaces>5708</o:CharactersWithSpaces>
     35  <o:Lines>50</o:Lines>
     36  <o:Paragraphs>14</o:Paragraphs>
     37  <o:CharactersWithSpaces>7067</o:CharactersWithSpaces>
    3838  <o:Version>14.00</o:Version>
    3939 </o:DocumentProperties>
     
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    897897
    898898<p class=MsoNormal><span style='mso-spacerun:yes'> </span>The plot window shows
     
    911911<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
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    915915 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image003.png"
     
    992992
    993993<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    994  id="Picture_x0020_8" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
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    10031003added in error click on that point with the right mouse button (on the Mac, if
    10041004you have a single-button mouse, hold the control key down and click). NB: it is
    1005 slightly better to pick points just inside the inner ring as GSAS-II will then find
    1006 the best point on that ring.</p>
     1005slightly better to pick points just inside the inner ring as GSAS-II will then
     1006find the best point on that ring.</p>
    10071007
    10081008<h3><span style='mso-spacerun:yes'> </span>Fourth:</h3>
     
    10161016shown in red as the calibration proceeds and center of each ellipse is noted
    10171017with a blue &quot;<b style='mso-bidi-font-weight:normal'><span
    1018 style='color:#4F81BD;mso-themecolor:accent1'>+</span></b>&quot;. When all rings
    1019 have been fitted, the entire ensemble of rings is refitted to the detector
    1020 parameters and the rings are then shown in blue. The beam position (blue “<span
    1021 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1022 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1023 minor-latin;color:#4F81BD;mso-themecolor:accent1'>X</span>”) is now correctly
    1024 positioned.</p>
     1018style='color:#4F81BD;mso-themecolor:accent1'>+</span></b>&quot;; these will
     1019track in the direction of the tilt. When all rings have been fitted, the entire
     1020ensemble of rings is refitted to the detector parameters and the rings are then
     1021shown in blue. The beam position (blue “<span style='font-family:"Calibri","sans-serif";
     1022mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1023Calibri;mso-bidi-theme-font:minor-latin;color:#4F81BD;mso-themecolor:accent1'>X</span>”)
     1024is now correctly positioned.</p>
    10251025
    10261026<p class=MsoNormal><span style='mso-spacerun:yes'> </span><span
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    10411041
    10421042<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    1047 </v:shape><![endif]--><![if !vml]><img border=0 width=629 height=466
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     1048src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image010.png"
     1049v:shapes="Picture_x0020_10"><![endif]></span><span
    10501050style='mso-spacerun:yes'> </span></p>
    10511051
     
    10541054
    10551055<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1056  id="Picture_x0020_13" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:453.75pt;
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    1061 src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image007.png"
    1062 v:shapes="Picture_x0020_13"><![endif]></span></p>
     1058 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image011.png"
     1059  o:title=""/>
     1060</v:shape><![endif]--><![if !vml]><img border=0 width=597 height=143
     1061src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image011.png"
     1062v:shapes="Picture_x0020_11"><![endif]></span></p>
    10631063
    10641064<p class=MsoNormal>The <b style='mso-bidi-font-weight:normal'><span
     
    10771077beam location on the image, <b style='mso-bidi-font-weight:normal'><span
    10781078style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1079 mso-hansi-theme-font:minor-latin'>tilt</span></b> is the angle of detector rotation
    1080 from being normal to the incident beam and <b style='mso-bidi-font-weight:normal'><span
    1081 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1082 mso-hansi-theme-font:minor-latin'>phi</span></b> is the rotation of the
    1083 detector tilt axis from the x-axis.<span style='mso-spacerun:yes'>  </span>To
    1084 see the actual points selected by the program, click on the <b
     1079mso-hansi-theme-font:minor-latin'>tilt</span></b> is the angle of detector
     1080rotation from being normal to the incident beam and <b style='mso-bidi-font-weight:
     1081normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1082minor-latin;mso-hansi-theme-font:minor-latin'>phi</span></b> is the rotation of
     1083the detector tilt axis from the x-axis.<span style='mso-spacerun:yes'> 
     1084</span>To see the actual points selected by the program, click on the <b
    10851085style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    10861086mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     
    10891089
    10901090<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1091  id="Picture_x0020_14" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:525pt;
    1092  height:450pt;visibility:visible;mso-wrap-style:square'>
     1091 id="_x0000_i1031" type="#_x0000_t75" style='width:525pt;height:450pt;
     1092 visibility:visible;mso-wrap-style:square'>
    10931093 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image008.png"
    10941094  o:title=""/>
    10951095</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    10961096src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image008.png"
    1097 v:shapes="Picture_x0020_14"><![endif]></span><span
     1097v:shapes="_x0000_i1031"><![endif]></span><span
    10981098style='mso-spacerun:yes'> </span><span style='color:#1F497D;mso-themecolor:
    10991099text2'><o:p></o:p></span></p>
     
    11051105mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11061106Calibri;mso-bidi-theme-font:minor-latin'>Operations/Recalibrate</span></b> menu
    1107 item. In cases where particular types of detectors are used close to the sample
    1108 and the diffraction pattern extends to near the edges of the detector, the <b
    1109 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1110 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Penetration</span></b>
    1111 correction may need to be refined. Just select the check box and do <b
    1112 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1113 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1114 Calibri;mso-bidi-theme-font:minor-latin'>Operations/Recalibrate</span></b>, the
    1115 result should be &gt;0 for a reasonable correction. Close examination of the
    1116 outer rings will show a small shift in the calculated rings to better match the
    1117 observed ones. Assuming that these calibration results will be applied to other
    1118 images in the same GSAS-II project, click on <b style='mso-bidi-font-weight:
     1107item. Also notice that the right edge of the image shows a ragged fit to the
     1108rings because of an intensity falloff. This can be removed by placing a frame
     1109mask about the “good” part of the pattern. Select the <b style='mso-bidi-font-weight:
     1110normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1111minor-latin;mso-hansi-theme-font:minor-latin'>Masks</span></b> GSAS-II data
     1112tree item.</p>
     1113
     1114<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1115 id="Picture_x0020_12" o:spid="_x0000_i1030" type="#_x0000_t75" style='width:337.5pt;
     1116 height:99.75pt;visibility:visible;mso-wrap-style:square'>
     1117 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image012.png"
     1118  o:title=""/>
     1119</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=133
     1120src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image012.png"
     1121v:shapes="Picture_x0020_12"><![endif]></span></p>
     1122
     1123<p class=MsoNormal>The instruction in the status bar of this frame tells you
     1124how to enter a frame: first select the plot window, then press the ’<b
     1125style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1126mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>F</span></b>’
     1127key; that will “arm” the frame mask creator. Then select each corner of the
     1128good part of the image in turn (I chose points with x=400 for the right edge) with
     1129the left mouse button. After selecting the last point, close the frame with a
     1130press of the right mouse button. As each point is selected a small green ‘+’
     1131will be drawn on the plot connected with a green line to the previous point.
     1132When you are done the image should look something like</p>
     1133
     1134<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1135 id="Picture_x0020_13" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
     1136 height:450pt;visibility:visible;mso-wrap-style:square'>
     1137 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image013.png"
     1138  o:title=""/>
     1139</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     1140src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image013.png"
     1141v:shapes="Picture_x0020_13"><![endif]></span><span
     1142style='mso-spacerun:yes'> </span></p>
     1143
     1144<p class=MsoNormal>Mask points can be moved by carefully selecting and dragging
     1145then with the left button down (you may need to zoom in to do this); the right
     1146mouse button will delete it. The <b style='mso-bidi-font-weight:normal'><span
     1147style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1148mso-hansi-theme-font:minor-latin'>Mask</span></b> data window will show the new
     1149frame mask.</p>
     1150
     1151<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1152 id="Picture_x0020_14" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:337.5pt;
     1153 height:135pt;visibility:visible;mso-wrap-style:square'>
     1154 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image014.png"
     1155  o:title=""/>
     1156</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=180
     1157src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image014.png"
     1158v:shapes="Picture_x0020_14"><![endif]></span></p>
     1159
     1160<p class=MsoNormal>Now go back to the <b style='mso-bidi-font-weight:normal'><span
     1161style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1162mso-hansi-theme-font:minor-latin'>Image Controls</span></b> tree item and do <b
     1163style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1164mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1165Calibri;mso-bidi-theme-font:minor-latin'>Operations/Recalibrate</span></b>; a
     1166better calibration will result.</p>
     1167
     1168<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1169 id="Picture_x0020_15" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
     1170 height:450pt;visibility:visible;mso-wrap-style:square'>
     1171 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image015.png"
     1172  o:title=""/>
     1173</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
     1174src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image015.png"
     1175v:shapes="Picture_x0020_15"><![endif]></span></p>
     1176
     1177<p class=MsoNormal>Notice that the frame defined the calibration region.</p>
     1178
     1179<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1180 id="Picture_x0020_16" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:472.5pt;
     1181 height:388.5pt;visibility:visible;mso-wrap-style:square'>
     1182 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image016.png"
     1183  o:title=""/>
     1184</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=518
     1185src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image016.png"
     1186v:shapes="Picture_x0020_16"><![endif]></span></p>
     1187
     1188<p class=MsoNormal>And notice the better fit obtained (smaller chi**2 and
     1189smaller <span class=SpellE>esds</span>).</p>
     1190
     1191<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1192 id="Picture_x0020_17" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:447.75pt;
     1193 height:107.25pt;visibility:visible;mso-wrap-style:square'>
     1194 <v:imagedata src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image017.png"
     1195  o:title=""/>
     1196</v:shape><![endif]--><![if !vml]><img border=0 width=597 height=143
     1197src="Calibration%20of%20an%20area%20detector%20in%20GSAS_files/image017.png"
     1198v:shapes="Picture_x0020_17"><![endif]></span></p>
     1199
     1200<p class=MsoNormal>In cases where particular types of detectors are placed
     1201close to the sample (not the case here) and the diffraction pattern extends to
     1202near the edges of the detector, the <b style='mso-bidi-font-weight:normal'><span
     1203style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1204mso-hansi-theme-font:minor-latin'>Penetration</span></b> correction may need to
     1205be refined. Just select the check box and do <b style='mso-bidi-font-weight:
    11191206normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    11201207minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1121 mso-bidi-theme-font:minor-latin'>Use as default for all images</span></b>. You
    1122 may also save a copy of the calibration values to a file <span
     1208mso-bidi-theme-font:minor-latin'>Operations/Recalibrate</span></b>, the result
     1209should be &gt;0 for a reasonable correction. Close examination of the outer
     1210rings will show a small shift in the calculated rings to better match the
     1211observed ones. Assuming that these calibration results will be applied to other
     1212images to be later read into the same GSAS-II project, click on <b
     1213style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1214mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1215Calibri;mso-bidi-theme-font:minor-latin'>Use as default for all images</span></b>.
     1216You may also save a copy of the calibration values to a file <span
    11231217style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    11241218mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     
    11281222mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    11291223Calibri;mso-bidi-theme-font:minor-latin'>Operations/Save Controls</span></b>
    1130 menu item. To save the project, including the now-derived calibration information,
    1131 use the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1132 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1133 Calibri;mso-bidi-theme-font:minor-latin'>File/Save</span> </b><b
    1134 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1135 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1136 Calibri;mso-bidi-theme-font:minor-latin'>Project</span></b><span
     1224menu item. To save the project, including the now-derived calibration
     1225information, use the <b style='mso-bidi-font-weight:normal'><span
    11371226style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    11381227mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1139 minor-latin'> </span>menu item associated with the data tree window; as this
    1140 project has not been saved before the file save dialog will need a file name.
    1141 Don’t enter the extension; it will be set to “<b style='mso-bidi-font-weight:
    1142 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1143 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1144 mso-bidi-theme-font:minor-latin'>.<span class=SpellE>gpx</span></span></b>”.</p>
     1228minor-latin'>File/Save</span> </b><b style='mso-bidi-font-weight:normal'><span
     1229style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1230mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1231minor-latin'>Project</span></b><span style='font-family:"Calibri","sans-serif";
     1232mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1233Calibri;mso-bidi-theme-font:minor-latin'> </span>menu item associated with the
     1234data tree window; as this project has not been saved before the file save
     1235dialog will need a file name. Don’t enter the extension; it will be set to “<b
     1236style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1237mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1238Calibri;mso-bidi-theme-font:minor-latin'>.<span class=SpellE>gpx</span></span></b>”.</p>
    11451239
    11461240<h2>Next step: <span class=MsoHyperlink><span style='color:#0070C0'><a
  • trunk/help/Calibration of an area detector in GSAS_files/filelist.xml

    r676 r1420  
    44 <o:File HRef="colorschememapping.xml"/>
    55 <o:File HRef="image001.png"/>
    6  <o:File HRef="image002.png"/>
     6 <o:File HRef="image009.png"/>
    77 <o:File HRef="image003.png"/>
    88 <o:File HRef="image004.png"/>
    99 <o:File HRef="image005.png"/>
    10  <o:File HRef="image006.png"/>
    11  <o:File HRef="image007.png"/>
     10 <o:File HRef="image010.png"/>
     11 <o:File HRef="image011.png"/>
    1212 <o:File HRef="image008.png"/>
     13 <o:File HRef="image012.png"/>
     14 <o:File HRef="image013.png"/>
     15 <o:File HRef="image014.png"/>
     16 <o:File HRef="image015.png"/>
     17 <o:File HRef="image016.png"/>
     18 <o:File HRef="image017.png"/>
    1319 <o:File HRef="filelist.xml"/>
    1420</xml>
  • trunk/help/Charge Flipping in GSAS.htm

    r1002 r1420  
    782782        mso-ansi-font-size:10.0pt;
    783783        mso-bidi-font-size:10.0pt;
     784        font-family:"Calibri","sans-serif";
    784785        mso-ascii-font-family:Calibri;
    785786        mso-hansi-font-family:Calibri;
     
    12211222<p class=MsoNormal>In this exercise you will use GSAS-II to solve the structure
    12221223of <span class=SpellE>jadarite</span> (aka “kryptonite”) from powder
    1223 diffraction data via charge flipping. This structure was originally solved by
    1224 Pam Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
     1224diffraction data via charge flipping. This structure was originally solved by Pam
     1225Whitfield from laboratory powder data in the space group P2<sub>1</sub>/c. </p>
    12251226
    12261227<p class=MsoNormal>If you have not done so already, <a
     
    12921293minor-latin'>Pawley controls</span></b>. Check the <b style='mso-bidi-font-weight:
    12931294normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1294 minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> box
    1295 and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight:normal'><span
    1296 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1297 mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
     1295minor-latin;mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b>
     1296box and enter the d-spacing (0.9945) into the <b style='mso-bidi-font-weight:
     1297normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1298minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span class=SpellE>dmin</span></span></b>
    12981299box.</p>
    12991300
     
    13221323 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    13231324 <o:lock v:ext="edit" aspectratio="t"/>
    1324 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_i1047" type="#_x0000_t75"
    1325  style='width:545.25pt;height:303.75pt;visibility:visible;mso-wrap-style:square'>
    1326  <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image001.png" o:title=""/>
    1327 </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=405
    1328 src="Charge%20Flipping%20in%20GSAS_files/image002.gif" v:shapes="Picture_x0020_2"><![endif]></span></p>
     1325</v:shapetype><v:shape id="_x0000_i1047" type="#_x0000_t75" style='width:542.25pt;
     1326 height:356.25pt;visibility:visible;mso-wrap-style:square'>
     1327 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image047.png" o:title=""/>
     1328</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
     1329src="Charge%20Flipping%20in%20GSAS_files/image048.gif" v:shapes="_x0000_i1047"><![endif]></span></p>
    13291330
    13301331<p class=MsoNormal>Next find the <b style='mso-bidi-font-weight:normal'><span
     
    13411342 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image003.png" o:title=""/>
    13421343</v:shape><![endif]--><![if !vml]><img border=0 width=346 height=336
    1343 src="Charge%20Flipping%20in%20GSAS_files/image004.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
     1344src="Charge%20Flipping%20in%20GSAS_files/image049.gif" v:shapes="Picture_x0020_5"><![endif]></span></p>
    13441345
    13451346<p class=MsoNormal>Select either choice; the desired data set will be added to
     
    13501351
    13511352<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1352  id="Picture_x0020_6" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:480pt;
    1353  height:389.25pt;visibility:visible;mso-wrap-style:square'>
    1354  <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image005.png" o:title=""/>
    1355 </v:shape><![endif]--><![if !vml]><img border=0 width=640 height=519
    1356 src="Charge%20Flipping%20in%20GSAS_files/image006.gif" v:shapes="Picture_x0020_6"><![endif]></span></p>
     1353 id="Picture_x0020_25" o:spid="_x0000_i1045" type="#_x0000_t75" style='width:359.25pt;
     1354 height:401.25pt;visibility:visible;mso-wrap-style:square'>
     1355 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image050.png" o:title=""/>
     1356</v:shape><![endif]--><![if !vml]><img border=0 width=479 height=535
     1357src="Charge%20Flipping%20in%20GSAS_files/image051.gif" v:shapes="Picture_x0020_25"><![endif]></span></p>
    13571358
    13581359<p class=MsoNormal>I’ve stretched the window slightly to see the entire
     
    13781379mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Pawley <span
    13791380class=SpellE>dmin</span></span></b>. The table should list reflections 0-629.
    1380 Select and check the refine column using the same technique you used for the
    1381 peak list. </p>
     1381Select and check the <b style='mso-bidi-font-weight:normal'><span
     1382style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1383mso-hansi-theme-font:minor-latin'>refine</span></b> column using the same
     1384technique you used for the peak list. </p>
    13821385
    13831386<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    13861389 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image007.png" o:title=""/>
    13871390</v:shape><![endif]--><![if !vml]><img border=0 width=500 height=300
    1388 src="Charge%20Flipping%20in%20GSAS_files/image008.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
     1391src="Charge%20Flipping%20in%20GSAS_files/image052.gif" v:shapes="Picture_x0020_4"><![endif]></span></p>
    13891392
    13901393<p class=MsoNormal>This completes the Pawley refinement setup; be careful that
     
    14001403from a bad refinement. A progress dialog box will appear showing the residual
    14011404as the refinement proceeds. My refinement completed with <span class=SpellE>Rwp</span>
    1402 ~19.7%; a dialog box appears asking if you wish to load the result. Press <b
     1405~15.5%; a dialog box appears asking if you wish to load the result. Press <b
    14031406style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    14041407mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>OK</span></b>.
     
    14111414 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image009.png" o:title=""/>
    14121415</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1413 src="Charge%20Flipping%20in%20GSAS_files/image010.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
     1416src="Charge%20Flipping%20in%20GSAS_files/image053.gif" v:shapes="Picture_x0020_7"><![endif]></span></p>
    14141417
    14151418<p class=MsoNormal>It is evident from examining the plot that improvement can
     
    14221425style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    14231426mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Calculate/Refine</span></b>.
    1424 I obtained a new residual of 10.73%.</p>
     1427I obtained a new residual of 10.36%.</p>
    14251428
    14261429<p class=MsoNormal>Now select <b style='mso-bidi-font-weight:normal'><span
     
    14491452 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image011.png" o:title=""/>
    14501453</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1451 src="Charge%20Flipping%20in%20GSAS_files/image012.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
     1454src="Charge%20Flipping%20in%20GSAS_files/image054.gif" v:shapes="Picture_x0020_8"><![endif]></span></p>
    14521455
    14531456<p class=MsoNormal>This may be good enough to try charge flipping.</p>
     
    15171520<p class=MsoNormal>When ready select <b style='mso-bidi-font-weight:normal'><span
    15181521style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1519 mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a progress
    1520 bar dialog will appear that tracks the residual found in each charge flipping
    1521 cycle. It will quickly drop to some level and then perhaps drop again into the
    1522 20-30% range for a successful charge flipping run. Press <b style='mso-bidi-font-weight:
    1523 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1524 minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b> to stop the
    1525 charge flipping; a peak list and a drawing of the solution will appear. One of
    1526 my runs gave</p>
     1522mso-hansi-theme-font:minor-latin'>Compute/Charge flipping</span></b>; a
     1523progress bar dialog will appear that tracks the residual found in each charge
     1524flipping cycle. It will quickly drop to some level and then perhaps drop again
     1525into the 20-30% range for a successful charge flipping run. Press <b
     1526style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1527mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Cancel</span></b>
     1528to stop the charge flipping; a peak list and a drawing of the solution will
     1529appear. One of my runs gave</p>
    15271530
    15281531<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    15311534 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image013.png" o:title=""/>
    15321535</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=300
    1533 src="Charge%20Flipping%20in%20GSAS_files/image014.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1536src="Charge%20Flipping%20in%20GSAS_files/image055.gif" v:shapes="Picture_x0020_10"><![endif]></span></p>
    15341537
    15351538<p class=MsoNormal><o:p>&nbsp;</o:p></p>
     
    15411544  croptop="2431f" cropbottom="25578f" cropleft="38673f" cropright="11746f"/>
    15421545</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=386
    1543 src="Charge%20Flipping%20in%20GSAS_files/image016.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
     1546src="Charge%20Flipping%20in%20GSAS_files/image056.jpg" v:shapes="Picture_x0020_1"><![endif]></span></p>
    15441547
    15451548<p class=MsoNormal>The result looks very promising! Charge flipping operates
     
    16181621 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image017.png" o:title=""/>
    16191622</v:shape><![endif]--><![if !vml]><img border=0 width=450 height=506
    1620 src="Charge%20Flipping%20in%20GSAS_files/image018.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
     1623src="Charge%20Flipping%20in%20GSAS_files/image057.gif" v:shapes="Picture_x0020_11"><![endif]></span></p>
    16211624
    16221625<p class=MsoNormal>These are now ready to turn into atoms. Do <b
     
    16361639  croptop="3527f" cropbottom="24386f" cropleft="38043f" cropright="12462f"/>
    16371640</v:shape><![endif]--><![if !vml]><img border=0 width=451 height=389
    1638 src="Charge%20Flipping%20in%20GSAS_files/image020.jpg" v:shapes="Picture_x0020_12"><![endif]></span></p>
    1639 
    1640 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1641  id="Picture_x0020_13" o:spid="_x0000_i1037" type="#_x0000_t75" style='width:525pt;
    1642  height:292.5pt;visibility:visible;mso-wrap-style:square'>
     1641src="Charge%20Flipping%20in%20GSAS_files/image058.jpg" v:shapes="Picture_x0020_12"><![endif]></span></p>
     1642
     1643<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     1644 id="_x0000_i1037" type="#_x0000_t75" style='width:525pt;height:292.5pt;
     1645 visibility:visible;mso-wrap-style:square'>
    16431646 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image021.png" o:title=""/>
    16441647</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=390
    1645 src="Charge%20Flipping%20in%20GSAS_files/image022.gif" v:shapes="Picture_x0020_13"><![endif]></span></p>
     1648src="Charge%20Flipping%20in%20GSAS_files/image059.gif" v:shapes="_x0000_i1037"><![endif]></span></p>
    16461649
    16471650<p class=MsoNormal>The atom names indicate the peak magnitude to aid
     
    16611664
    16621665<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1663  id="Picture_x0020_15" o:spid="_x0000_i1036" type="#_x0000_t75" style='width:525pt;
    1664  height:295.5pt;visibility:visible;mso-wrap-style:square'>
     1666 id="_x0000_i1036" type="#_x0000_t75" style='width:525pt;height:295.5pt;
     1667 visibility:visible;mso-wrap-style:square'>
    16651668 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image023.png" o:title=""/>
    16661669</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=394
    1667 src="Charge%20Flipping%20in%20GSAS_files/image024.gif" v:shapes="Picture_x0020_15"><![endif]></span></p>
    1668 
    1669 <p class=MsoNormal>To <span class=GramE>proceed</span> one could select an atom
    1670 and see its bonding pattern with its neighbors to identify it. Then pick its
    1671 neighbors and identify them continuing on until all atoms are identified. In my
    1672 case this would be:</p>
     1670src="Charge%20Flipping%20in%20GSAS_files/image060.gif" v:shapes="_x0000_i1036"><![endif]></span></p>
     1671
     1672<p class=MsoNormal>Do an <b style='mso-bidi-font-weight:normal'><span
     1673style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1674mso-hansi-theme-font:minor-latin'>Edit/Reload draw atoms</span></b> from the <b
     1675style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1676mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Atoms</span></b>
     1677menu to make the drawing reflect the change in atom ordering.</p>
     1678
     1679<p class=MsoNormal>To proceed, one could select an atom and see its bonding
     1680pattern with its neighbors to identify it. Then pick its neighbors and identify
     1681them continuing on until all atoms are identified. In my case this would be:</p>
    16731682
    16741683<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
     
    17011710
    17021711<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1703  id="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt;height:6in;
    1704  visibility:visible;mso-wrap-style:square'>
     1712 id="Picture_x0020_13" o:spid="_x0000_i1035" type="#_x0000_t75" style='width:526.5pt;
     1713 height:6in;visibility:visible;mso-wrap-style:square'>
    17051714 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image025.png" o:title=""
    17061715  croptop="2450f" cropbottom="26950f" cropleft="39199f" cropright="11167f"/>
    17071716</v:shape><![endif]--><![if !vml]><img border=0 width=702 height=576
    1708 src="Charge%20Flipping%20in%20GSAS_files/image026.jpg" v:shapes="_x0000_i1035"><![endif]></span></p>
     1717src="Charge%20Flipping%20in%20GSAS_files/image061.jpg" v:shapes="Picture_x0020_13"><![endif]></span></p>
    17091718
    17101719<p class=MsoNormal>The original charge flipping solution is still visible and
     
    17161725 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image027.png" o:title=""/>
    17171726</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=387
    1718 src="Charge%20Flipping%20in%20GSAS_files/image028.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
     1727src="Charge%20Flipping%20in%20GSAS_files/image062.gif" v:shapes="Picture_x0020_18"><![endif]></span></p>
    17191728
    17201729<p class=MsoNormal>Interestingly the atoms identified exactly matched with the
     
    17401749
    17411750<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1742  id="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt;height:398.25pt;
    1743  visibility:visible;mso-wrap-style:square'>
     1751 id="Picture_x0020_15" o:spid="_x0000_i1033" type="#_x0000_t75" style='width:525.75pt;
     1752 height:398.25pt;visibility:visible;mso-wrap-style:square'>
    17441753 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image029.png" o:title=""
    17451754  croptop="2054f" cropbottom="23166f" cropleft="37518f" cropright="9679f"/>
    17461755</v:shape><![endif]--><![if !vml]><img border=0 width=701 height=531
    1747 src="Charge%20Flipping%20in%20GSAS_files/image030.jpg" v:shapes="_x0000_i1033"><![endif]></span></p>
     1756src="Charge%20Flipping%20in%20GSAS_files/image063.jpg" v:shapes="Picture_x0020_15"><![endif]></span></p>
    17481757
    17491758<p class=MsoNormal>Save the project file; the next step is to complete the
     
    17621771
    17631772<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1764 mso-list:l4 level1 lfo9'><![if !supportLists]><span style='mso-fareast-font-family:
     1773mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
    17651774"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17661775</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     
    17731782
    17741783<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1775 mso-list:l4 level1 lfo9'><![if !supportLists]><span style='mso-fareast-font-family:
     1784mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
    17761785"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17771786</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
     
    17901799
    17911800<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1792 mso-list:l4 level1 lfo9'><![if !supportLists]><span style='mso-fareast-font-family:
     1801mso-list:l4 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
    17931802"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    17941803</span></span></span><![endif]>Go to <b style='mso-bidi-font-weight:normal'><span
     
    17991808cell</span></b> and <b style='mso-bidi-font-weight:normal'><span
    18001809style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1801 mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The
    1802 latter is most important; if you forget you will just get another Pawley
    1803 refinement!</p>
     1810mso-hansi-theme-font:minor-latin'>Do Pawley refinement</span></b> boxes. The latter
     1811is most important; if you forget you will just get another Pawley refinement!</p>
    18041812
    18051813<p class=MsoNormal>Now do <b style='mso-bidi-font-weight:normal'><span
     
    18151823 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image031.png" o:title=""/>
    18161824</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1817 src="Charge%20Flipping%20in%20GSAS_files/image032.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
     1825src="Charge%20Flipping%20in%20GSAS_files/image064.gif" v:shapes="Picture_x0020_16"><![endif]></span></p>
    18181826
    18191827<p class=MsoNormal>I’ve shifted &amp; zoomed in to make the differences more
     
    18401848 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image033.png" o:title=""/>
    18411849</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    1842 src="Charge%20Flipping%20in%20GSAS_files/image034.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
     1850src="Charge%20Flipping%20in%20GSAS_files/image065.gif" v:shapes="Picture_x0020_17"><![endif]></span></p>
    18431851
    18441852<p class=MsoNormal>Do <b style='mso-bidi-font-weight:normal'><span
     
    18751883
    18761884<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1877 mso-list:l2 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1885mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    18781886"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18791887</span></span></span><![endif]>Select <span class=SpellE><b style='mso-bidi-font-weight:
     
    18861894
    18871895<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1888 mso-list:l2 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1896mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    18891897"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    18901898</span></span></span><![endif]>Select <b style='mso-bidi-font-weight:normal'><span
    18911899style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1892 mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for the
    1893 <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1900mso-hansi-theme-font:minor-latin'>PWDR 11bmb_6231.fxye Bank 1</span></b> for
     1901the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    18941902mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Reflection
    18951903set from</span></b> item (the only choice). The Fourier calculation will use
     
    19001908
    19011909<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1902 mso-list:l2 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1910mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    19031911"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19041912</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
     
    19131921
    19141922<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1915 mso-list:l2 level1 lfo10'><![if !supportLists]><span style='mso-fareast-font-family:
     1923mso-list:l2 level1 lfo12'><![if !supportLists]><span style='mso-fareast-font-family:
    19161924"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19171925</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     
    19271935 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image035.png" o:title=""/>
    19281936</v:shape><![endif]--><![if !vml]><img border=0 width=366 height=450
    1929 src="Charge%20Flipping%20in%20GSAS_files/image036.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
     1937src="Charge%20Flipping%20in%20GSAS_files/image066.gif" v:shapes="Picture_x0020_19"><![endif]></span></p>
    19301938
    19311939<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    19351943  croptop="5231f" cropbottom="8930f" cropleft="11448f" cropright="20374f"/>
    19361944</v:shape><![endif]--><![if !vml]><img border=0 width=466 height=399
    1937 src="Charge%20Flipping%20in%20GSAS_files/image038.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
     1945src="Charge%20Flipping%20in%20GSAS_files/image067.jpg" v:shapes="Picture_x0020_20"><![endif]></span></p>
    19381946
    19391947<p class=MsoNormal>What <span class=GramE>is</span> drawn here are green dots
    1940 whose size are proportional to the electron density. These are the Li atom
    1941 positions. There are several ways within GSAS-II to add it to the atom list.
    1942 One is to do <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1943 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1944 minor-latin'>Compute/Search map</span></b> in the <b style='mso-bidi-font-weight:
    1945 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1946 minor-latin;mso-hansi-theme-font:minor-latin'>General</span></b> tab and then
    1947 find them in the <b style='mso-bidi-font-weight:normal'><span style='font-family:
    1948 "Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    1949 minor-latin'>Map peaks</span></b> tab much the same way we did earlier in this exercise.
    1950 Another is to get the atom position directly from the map, we will do that now.</p>
     1948whose size are proportional to the electron density. These are the Li atom positions.
     1949There are several ways within GSAS-II to add it to the atom list. One is to do <b
     1950style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1951mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Compute/Search
     1952map</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     1953style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1954mso-hansi-theme-font:minor-latin'>General</span></b> tab and then find them in
     1955the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1956mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Map peaks</span></b>
     1957tab much the same way we did earlier in this exercise. Another is to get the
     1958atom position directly from the map, we will do that now.</p>
    19511959
    19521960<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1953 mso-list:l3 level1 lfo11'><![if !supportLists]><span style='mso-fareast-font-family:
     1961mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    19541962"Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19551963</span></span></span><![endif]>Go to the <b style='mso-bidi-font-weight:normal'><span
     
    19581966
    19591967<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1960 mso-list:l3 level1 lfo11'><![if !supportLists]><span style='mso-fareast-font-family:
     1968mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    19611969"Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19621970</span></span></span><![endif]>Using the mouse, position the multicolored cross
     
    19771985  cropbottom="13787f" cropleft="10923f" cropright="20900f"/>
    19781986</v:shape><![endif]--><![if !vml]><img border=0 width=467 height=403
    1979 src="Charge%20Flipping%20in%20GSAS_files/image040.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
     1987src="Charge%20Flipping%20in%20GSAS_files/image068.jpg" v:shapes="Picture_x0020_21"><![endif]></span></p>
    19801988
    19811989<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1982 mso-list:l3 level1 lfo11'><![if !supportLists]><span style='mso-fareast-font-family:
     1990mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    19831991"Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19841992</span></span></span><![endif]>Do <b style='mso-bidi-font-weight:normal'><span
     
    19911999
    19922000<p class=MsoListParagraph style='margin-left:.75in;text-indent:-.25in;
    1993 mso-list:l3 level1 lfo11'><![if !supportLists]><span style='mso-fareast-font-family:
     2001mso-list:l3 level1 lfo14'><![if !supportLists]><span style='mso-fareast-font-family:
    19942002"Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
    19952003</span></span></span><![endif]>Change its <b style='mso-bidi-font-weight:normal'><span
     
    20062014  croptop="374f" cropbottom="13600f" cropleft="10817f" cropright="20795f"/>
    20072015</v:shape><![endif]--><![if !vml]><img border=0 width=464 height=396
    2008 src="Charge%20Flipping%20in%20GSAS_files/image042.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
     2016src="Charge%20Flipping%20in%20GSAS_files/image069.jpg" v:shapes="Picture_x0020_22"><![endif]></span></p>
    20092017
    20102018<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
     
    20132021 <v:imagedata src="Charge%20Flipping%20in%20GSAS_files/image043.png" o:title=""/>
    20142022</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=300
    2015 src="Charge%20Flipping%20in%20GSAS_files/image044.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
     2023src="Charge%20Flipping%20in%20GSAS_files/image070.gif" v:shapes="Picture_x0020_23"><![endif]></span></p>
    20162024
    20172025<p class=MsoNormal>Change the <b style='mso-bidi-font-weight:normal'><span
     
    20522060  cropbottom="13413f" cropleft="10818f" cropright="21005f"/>
    20532061</v:shape><![endif]--><![if !vml]><img border=0 width=464 height=403
    2054 src="Charge%20Flipping%20in%20GSAS_files/image046.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
     2062src="Charge%20Flipping%20in%20GSAS_files/image071.jpg" v:shapes="Picture_x0020_24"><![endif]></span></p>
    20552063
    20562064<p class=MsoNormal>I moved the cross to a very interesting feature of the map
     
    20642072mso-hansi-theme-font:minor-latin'>Type</span></b> to <b style='mso-bidi-font-weight:
    20652073normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2066 minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H
    2067 already but this step changes the name from <b style='mso-bidi-font-weight:
    2068 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    2069 minor-latin;mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the Calculate/Refine
     2074minor-latin;mso-hansi-theme-font:minor-latin'>H</span></b> (I know it is H already
     2075but this step changes the name from <b style='mso-bidi-font-weight:normal'><span
     2076style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     2077mso-hansi-theme-font:minor-latin'>UNK</span></b>). Repeat the Calculate/Refine
    20702078without varying any of the H-atom parameters; my final <span class=SpellE>Rwp</span>
    20712079= 10.69% (you don’t get much improvement for adding an H-atom to an oxide
  • trunk/help/Charge Flipping in GSAS_files/filelist.xml

    r896 r1420  
    55 <o:File HRef="themedata.thmx"/>
    66 <o:File HRef="colorschememapping.xml"/>
    7  <o:File HRef="image001.png"/>
    8  <o:File HRef="image002.gif"/>
     7 <o:File HRef="image047.png"/>
     8 <o:File HRef="image048.gif"/>
    99 <o:File HRef="image003.png"/>
    10  <o:File HRef="image004.gif"/>
    11  <o:File HRef="image005.png"/>
    12  <o:File HRef="image006.gif"/>
     10 <o:File HRef="image049.gif"/>
     11 <o:File HRef="image050.png"/>
     12 <o:File HRef="image051.gif"/>
    1313 <o:File HRef="image007.png"/>
    14  <o:File HRef="image008.gif"/>
     14 <o:File HRef="image052.gif"/>
    1515 <o:File HRef="image009.png"/>
    16  <o:File HRef="image010.gif"/>
     16 <o:File HRef="image053.gif"/>
    1717 <o:File HRef="image011.png"/>
    18  <o:File HRef="image012.gif"/>
     18 <o:File HRef="image054.gif"/>
    1919 <o:File HRef="image013.png"/>
    20  <o:File HRef="image014.gif"/>
     20 <o:File HRef="image055.gif"/>
    2121 <o:File HRef="image015.png"/>
    22  <o:File HRef="image016.jpg"/>
     22 <o:File HRef="image056.jpg"/>
    2323 <o:File HRef="image017.png"/>
    24  <o:File HRef="image018.gif"/>
     24 <o:File HRef="image057.gif"/>
    2525 <o:File HRef="image019.png"/>
    26  <o:File HRef="image020.jpg"/>
     26 <o:File HRef="image058.jpg"/>
    2727 <o:File HRef="image021.png"/>
    28  <o:File HRef="image022.gif"/>
     28 <o:File HRef="image059.gif"/>
    2929 <o:File HRef="image023.png"/>
    30  <o:File HRef="image024.gif"/>
     30 <o:File HRef="image060.gif"/>
    3131 <o:File HRef="image025.png"/>
    32  <o:File HRef="image026.jpg"/>
     32 <o:File HRef="image061.jpg"/>
    3333 <o:File HRef="image027.png"/>
    34  <o:File HRef="image028.gif"/>
     34 <o:File HRef="image062.gif"/>
    3535 <o:File HRef="image029.png"/>
    36  <o:File HRef="image030.jpg"/>
     36 <o:File HRef="image063.jpg"/>
    3737 <o:File HRef="image031.png"/>
    38  <o:File HRef="image032.gif"/>
     38 <o:File HRef="image064.gif"/>
    3939 <o:File HRef="image033.png"/>
    40  <o:File HRef="image034.gif"/>
     40 <o:File HRef="image065.gif"/>
    4141 <o:File HRef="image035.png"/>
    42  <o:File HRef="image036.gif"/>
     42 <o:File HRef="image066.gif"/>
    4343 <o:File HRef="image037.png"/>
    44  <o:File HRef="image038.jpg"/>
     44 <o:File HRef="image067.jpg"/>
    4545 <o:File HRef="image039.png"/>
    46  <o:File HRef="image040.jpg"/>
     46 <o:File HRef="image068.jpg"/>
    4747 <o:File HRef="image041.png"/>
    48  <o:File HRef="image042.jpg"/>
     48 <o:File HRef="image069.jpg"/>
    4949 <o:File HRef="image043.png"/>
    50  <o:File HRef="image044.gif"/>
     50 <o:File HRef="image070.gif"/>
    5151 <o:File HRef="image045.png"/>
    52  <o:File HRef="image046.jpg"/>
     52 <o:File HRef="image071.jpg"/>
    5353 <o:File HRef="filelist.xml"/>
    5454</xml>
  • trunk/help/Charge Flipping in GSAS_files/props053.xml

    r896 r1420  
    11<?xml version="1.0" encoding="UTF-8" standalone="no"?>
    2 <ds:datastoreItem ds:itemID="{25DA67B8-2C4D-41D3-A2F1-0B50AADE0944}" xmlns:ds="http://schemas.openxmlformats.org/officeDocument/2006/customXml"><ds:schemaRefs><ds:schemaRef ds:uri="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"/></ds:schemaRefs></ds:datastoreItem>
     2<ds:datastoreItem ds:itemID="{C9A1B622-0DD7-450F-A933-0EE4839136E1}" xmlns:ds="http://schemas.openxmlformats.org/officeDocument/2006/customXml"><ds:schemaRefs><ds:schemaRef ds:uri="http://schemas.openxmlformats.org/officeDocument/2006/bibliography"/></ds:schemaRefs></ds:datastoreItem>
  • trunk/help/Fit Peaks.htm

    r1009 r1420  
    2323  <o:Author>Von Dreele</o:Author>
    2424  <o:LastAuthor>Von Dreele</o:LastAuthor>
    25   <o:Revision>31</o:Revision>
    26   <o:TotalTime>773</o:TotalTime>
     25  <o:Revision>33</o:Revision>
     26  <o:TotalTime>845</o:TotalTime>
    2727  <o:Created>2012-05-05T16:28:00Z</o:Created>
    28   <o:LastSaved>2013-07-24T21:07:00Z</o:LastSaved>
    29   <o:Pages>11</o:Pages>
    30   <o:Words>2707</o:Words>
    31   <o:Characters>15435</o:Characters>
     28  <o:LastSaved>2014-07-18T16:01:00Z</o:LastSaved>
     29  <o:Pages>12</o:Pages>
     30  <o:Words>2753</o:Words>
     31  <o:Characters>15696</o:Characters>
    3232  <o:Company>Argonne National Laboratory</o:Company>
    33   <o:Lines>128</o:Lines>
     33  <o:Lines>130</o:Lines>
    3434  <o:Paragraphs>36</o:Paragraphs>
    35   <o:CharactersWithSpaces>18106</o:CharactersWithSpaces>
     35  <o:CharactersWithSpaces>18413</o:CharactersWithSpaces>
    3636  <o:Version>14.00</o:Version>
    3737 </o:DocumentProperties>
     
    11421142the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    11431143mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1144 Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS file</span></b>
    1145 menu item to read the data file into the current GSAS-II project. This read
    1146 option is set to read any of the powder data formats defined for GSAS (angles
    1147 in <span class=SpellE>centidegrees</span>, TOF in µsec). Other submenu items
    1148 will read the <span class=SpellE><b style='mso-bidi-font-weight:normal'><span
    1149 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    1150 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1151 minor-latin'>cif</span></b></span> format or the <span class=SpellE><b
    1152 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1153 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1154 Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span> format (angles
    1155 in degrees) used by <span class=SpellE>Topas</span>, etc.<span
     1144Calibri;mso-bidi-theme-font:minor-latin'>Import/Powder Data/from GSAS powder
     1145data file</span></b> menu item to read the data file into the current GSAS-II
     1146project. This read option is set to read any of the powder data formats defined
     1147for GSAS (angles in <span class=SpellE>centidegrees</span>, TOF in µsec). Other
     1148submenu items will read the <span class=SpellE><b style='mso-bidi-font-weight:
     1149normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1150minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1151mso-bidi-theme-font:minor-latin'>cif</span></b></span> format or the <span
     1152class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
     1153"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1154minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>xye</span></b></span>
     1155format (angles in degrees) used by <span class=SpellE>Topas</span>, etc.<span
    11561156style='mso-spacerun:yes'>  </span>Change the file directory to <b
    11571157style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     
    11851185style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    11861186mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1187 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to
    1188 proceed.</p>
     1187Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> button to proceed.</p>
    11891188
    11901189<p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo2'><![if !supportLists]><span
     
    12281227 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    12291228 <o:lock v:ext="edit" aspectratio="t"/>
    1230 </v:shapetype><v:shape id="Picture_x0020_29" o:spid="_x0000_i1052" type="#_x0000_t75"
    1231  style='width:300pt;height:187.5pt;visibility:visible;mso-wrap-style:square'>
     1229</v:shapetype><v:shape id="_x0000_i1052" type="#_x0000_t75" style='width:300pt;
     1230 height:187.5pt;visibility:visible;mso-wrap-style:square'>
    12321231 <v:imagedata src="Fit%20Peaks_files/image001.png" o:title=""/>
    12331232</v:shape><![endif]--><![if !vml]><img border=0 width=400 height=250
    1234 src="Fit%20Peaks_files/image001.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
     1233src="Fit%20Peaks_files/image001.png" v:shapes="_x0000_i1052"><![endif]></span></p>
    12351234
    12361235<p class=MsoNormal><span class=GramE>and</span> the plot window will show the
     
    12771276
    12781277<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1279  id="Picture_x0020_3" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:225pt;
    1280  height:120pt;visibility:visible;mso-wrap-style:square'>
    1281  <v:imagedata src="Fit%20Peaks_files/image003.png" o:title=""/>
    1282 </v:shape><![endif]--><![if !vml]><img border=0 width=300 height=160
    1283 src="Fit%20Peaks_files/image003.png" v:shapes="Picture_x0020_3"><![endif]></span></p>
     1278 id="Picture_x0020_29" o:spid="_x0000_i1050" type="#_x0000_t75" style='width:226.5pt;
     1279 height:123.75pt;visibility:visible;mso-wrap-style:square'>
     1280 <v:imagedata src="Fit%20Peaks_files/image030.png" o:title=""/>
     1281</v:shape><![endif]--><![if !vml]><img border=0 width=302 height=165
     1282src="Fit%20Peaks_files/image030.png" v:shapes="Picture_x0020_29"><![endif]></span></p>
    12841283
    12851284<h2>Step 3: Determine Peak Positions</h2>
     
    12981297normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    12991298minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1300 mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this point
    1301 it is wise to zoom in on the data that will be used for indexing. </p>
     1299mso-bidi-theme-font:minor-latin'>Limits</span></b> window is erased). At this
     1300point it is wise to zoom in on the data that will be used for indexing. </p>
    13021301
    13031302<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
     
    13111310  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    13121311</v:shape><![endif]--><![if !vml]><img border=0 width=29 height=25
    1313 src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
     1312src="Fit%20Peaks_files/image003.jpg" v:shapes="Picture_x0020_4"><![endif]></span>,
    13141313then press the left mouse in one corner of the region to be used; holding the
    13151314mouse button down, drag over the region to the opposite corner; a box will be
     
    13271326  cropbottom="-1f" cropleft="35827f" cropright="19224f"/>
    13281327</v:shape><![endif]--><![if !vml]><img border=0 width=31 height=27
    1329 src="Fit%20Peaks_files/image006.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
     1328src="Fit%20Peaks_files/image005.jpg" v:shapes="Picture_x0020_5"><![endif]></span><span
    13301329style='mso-spacerun:yes'> </span>button again to turn off the zoom mode. </p>
    13311330
     
    13591358
    13601359<p class=MsoListParagraphCxSpMiddle style='margin-left:39.0pt;mso-add-space:
    1361 auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="Picture_x0020_30"
    1362  o:spid="_x0000_i1046" type="#_x0000_t75" style='width:401.25pt;height:262.5pt;
    1363  visibility:visible;mso-wrap-style:square'>
     1360auto'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape id="_x0000_i1046"
     1361 type="#_x0000_t75" style='width:401.25pt;height:262.5pt;visibility:visible;
     1362 mso-wrap-style:square'>
    13641363 <v:imagedata src="Fit%20Peaks_files/image008.png" o:title=""/>
    13651364</v:shape><![endif]--><![if !vml]><img border=0 width=535 height=350
    1366 src="Fit%20Peaks_files/image008.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
     1365src="Fit%20Peaks_files/image008.png" v:shapes="_x0000_i1046"><![endif]></span></p>
    13671366
    13681367<p class=MsoListParagraphCxSpLast style='margin-left:39.0pt;mso-add-space:auto'>There
     
    13711370skip a peak or shoulder. You can add a peak to the list by pressing the left
    13721371mouse button with the pointer on a data point at the peak top or shoulder; be
    1373 sure the zoom/shift buttons are off. You may drag a peak position as needed. A
    1374 position may be deleted with a right click with the mouse on the blue line. You
    1375 can also delete a peak by selecting the row in the table; it will be
    1376 highlighted in blue. Then press the <b style='mso-bidi-font-weight:normal'><span
     1372sure the zoom/shift buttons are off. You may drag a peak position as needed. A position
     1373may be deleted with a right click with the mouse on the blue line. You can also
     1374delete a peak by selecting the row in the table; it will be highlighted in
     1375blue. Then press the <b style='mso-bidi-font-weight:normal'><span
    13771376style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    13781377mso-hansi-theme-font:minor-latin'>Delete</span></b> key; it will be removed
     
    14891488
    14901489<p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1491  id="Picture_x0020_10" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:422.25pt;
    1492  height:154.5pt;visibility:visible;mso-wrap-style:square'>
    1493  <v:imagedata src="Fit%20Peaks_files/image011.png" o:title=""/>
    1494 </v:shape><![endif]--><![if !vml]><img border=0 width=563 height=206
    1495 src="Fit%20Peaks_files/image011.png" v:shapes="Picture_x0020_10"><![endif]></span></p>
     1490 id="Picture_x0020_30" o:spid="_x0000_i1043" type="#_x0000_t75" style='width:419.25pt;
     1491 height:183.75pt;visibility:visible;mso-wrap-style:square'>
     1492 <v:imagedata src="Fit%20Peaks_files/image033.png" o:title=""/>
     1493</v:shape><![endif]--><![if !vml]><img border=0 width=559 height=245
     1494src="Fit%20Peaks_files/image033.png" v:shapes="Picture_x0020_30"><![endif]></span></p>
    14961495
    14971496<p class=MsoListParagraphCxSpFirst>The plot window shows the resolution curves
     
    15351534src="Fit%20Peaks_files/image012.png" v:shapes="Picture_x0020_11"><![endif]></span></p>
    15361535
    1537 <p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to the
    1538 right of the peak top. This is a consequence of the peak asymmetry arising from
    1539 axial divergence in the diffractometer. The <span class=SpellE>Rwp</span> is
    1540 ~6% as shown on the console window. Again the <b style='mso-bidi-font-weight:
     1536<p class=MsoListParagraphCxSpLast>Notice that the peak position is slightly to
     1537the right of the peak top. This is a consequence of the peak asymmetry arising
     1538from axial divergence in the diffractometer. The <span class=SpellE>Rwp</span>
     1539is ~6% as shown on the console window. Again the <b style='mso-bidi-font-weight:
    15411540normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    15421541minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     
    16441643
    16451644<p class=MsoNormal>Select the cell with M20 ~ 2970 with a = 4.15683 Å. This
    1646 indexes all peaks with almost a perfect fit to the peak positions (compare dashed
    1647 red lines to solid blue ones). Import the cell information using the <b
     1645indexes all peaks with almost a perfect fit to the peak positions (compare
     1646dashed red lines to solid blue ones). Import the cell information using the <b
    16481647style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    16491648mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     
    16831682mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    16841683Calibri;mso-bidi-theme-font:minor-latin'>Cell Index/Refine/Refine</span></b>
    1685 window with an improved M20(=3607.97) and a new value for <b style='mso-bidi-font-weight:
     1684window with an improved M20(~3600) and a new value for <b style='mso-bidi-font-weight:
    16861685normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    16871686minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     
    17031702can be used in future analysis (e.g. Rietveld or Pawley refinement).</p>
    17041703
    1705 <p class=MsoNormal>To continue with the second part of this exercise, select the
    1706 menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1707 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1708 Calibri;mso-bidi-theme-font:minor-latin'>File/Close project</span></b> in the <b
    1709 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1710 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1711 Calibri;mso-bidi-theme-font:minor-latin'>GSAS-II data tree </span></b>window.
    1712 You will be asked if you want it saved; if <span class=GramE><b
    1713 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    1714 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
    1715 Calibri;mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the
    1716 peak fitting/indexing &amp; cell refinement results will be saved to the <b
     1704<p class=MsoNormal>To continue with the second part of this exercise, select
     1705the menu item <b style='mso-bidi-font-weight:normal'><span style='font-family:
     1706"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1707minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>File/New
     1708project</span></b> in the <b style='mso-bidi-font-weight:normal'><span
     1709style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1710mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
     1711minor-latin'>GSAS-II data tree </span></b>window. You will be asked if you want
     1712the current project saved; if <span class=GramE><b style='mso-bidi-font-weight:
     1713normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
     1714minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
     1715mso-bidi-theme-font:minor-latin'>Yes</span></b></span> then all the peak
     1716fitting/indexing &amp; cell refinement results will be saved to the <b
    17171717style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
    17181718mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     
    17881788<h2><span class=GramE>Step 4.</span> Refine peaks</h2>
    17891789
    1790 <p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example above,
    1791 refine the peaks and the profile shape parameters in <b style='mso-bidi-font-weight:
    1792 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1793 minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;
    1794 mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You will be
    1795 asked for a project file name at the first refinement (I used ‘<span
     1790<p class=MsoNormal>Following the steps used in the LaB<sub>6</sub> example
     1791above, refine the peaks and the profile shape parameters in <b
     1792style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1793mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1794Calibri;mso-bidi-theme-font:minor-latin'>Instrument Parameters</span></b>. You
     1795will be asked for a project file name at the first refinement (I used ‘<span
    17961796class=SpellE><b style='mso-bidi-font-weight:normal'><span style='font-family:
    17971797"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    18321832<h2><span class=GramE>Step 6.</span> Index the cell</h2>
    18331833
    1834 <p class=MsoNormal>Let’s assume that we know the cell in primitive monoclinic.
     1834<p class=MsoNormal>Let’s assume that we know the cell is primitive monoclinic.
    18351835In a real world case we wouldn’t know this and we would have to try each <span
    18361836class=SpellE>Bravais</span> lattice. These can be done as a group, but it takes
     
    18491849Progress will be much slower and suitable results will be slow in coming so be
    18501850patient. Watch the console window; the right answer will have an obviously
    1851 large M20 (~372) and a volume of ~594Å<sup>3</sup> (10<sup>th</sup> column of
     1851large M20 (~380) and a volume of ~594Å<sup>3</sup> (10<sup>th</sup> column of
    18521852console display). Once this is seen (it may take more than one try to get this)
    18531853you can stop the indexing search by pressing <b style='mso-bidi-font-weight:
     
    18781878"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
    18791879minor-latin'>Keep</span></b> to keep good ones as you try new indexing runs.
    1880 The best solution is the one with the smaller volume. The plot shows every peak
    1881 indexed including a weak peak not selected for the peak fitting, although the
    1882 weak peak at 2<span style='font-family:Symbol;mso-char-type:symbol;mso-symbol-font-family:
    1883 Symbol'><span style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3
    1884 has a shoulder that wasn’t indexed. I presume that is a contaminant. Copy the
    1885 best cell and try to refine it along with the <b style='mso-bidi-font-weight:
    1886 normal'><span style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:
    1887 minor-latin;mso-hansi-theme-font:minor-latin'>Zero offset</span></b>. I
    1888 obtained an improved M20 ~444 and slightly different lattice parameters. Try
    1889 different space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
     1880The best solution is the one with the smaller volume and &#946; &gt; 90 deg.
     1881The plot shows every peak indexed including a weak peak not selected for the
     1882peak fitting, although the weak peak at 2<span style='font-family:Symbol;
     1883mso-char-type:symbol;mso-symbol-font-family:Symbol'><span style='mso-char-type:
     1884symbol;mso-symbol-font-family:Symbol'>Q</span></span>~7.3 has a shoulder that
     1885wasn’t indexed. I presume that is a contaminant. Copy the best cell and try to
     1886refine it along with the <b style='mso-bidi-font-weight:normal'><span
     1887style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1888mso-hansi-theme-font:minor-latin'>Zero offset</span></b>. I obtained an
     1889improved M20 ~444 and slightly different lattice parameters. Try different
     1890space groups, pressing the <b style='mso-bidi-font-weight:normal'><span
    18901891style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    18911892mso-hansi-theme-font:minor-latin'>Show <span class=SpellE>hkl</span> positions</span></b>
     
    19071908
    19081909<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    1909  id="Picture_x0020_22" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:545.25pt;
    1910  height:303.75pt;visibility:visible;mso-wrap-style:square'>
    1911  <v:imagedata src="Fit%20Peaks_files/image023.png" o:title=""/>
    1912 </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=405
    1913 src="Fit%20Peaks_files/image023.png" v:shapes="Picture_x0020_22"><![endif]></span><span
     1910 id="Picture_x0020_36" o:spid="_x0000_i1031" type="#_x0000_t75" style='width:542.25pt;
     1911 height:356.25pt;visibility:visible;mso-wrap-style:square'>
     1912 <v:imagedata src="Fit%20Peaks_files/image006.png" o:title=""/>
     1913</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=475
     1914src="Fit%20Peaks_files/image006.png" v:shapes="Picture_x0020_36"><![endif]></span><span
    19141915style='mso-spacerun:yes'> </span></p>
    19151916
     
    19411942
    19421943<p class=MsoNormal>In this exercise we will fit peaks and index them for
    1943 sucrose in preparation for a charge flipping exercise. The data were also
    1944 collected on 11BM-B at APS. The unit cell is monoclinic so is a more
    1945 substantial test of the indexing capability of GSAS-II.</p>
     1944sucrose in preparation for a charge flipping exercise. If continuing from the
     1945previous indexing example do <b style='mso-bidi-font-weight:normal'><span
     1946style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1947mso-hansi-theme-font:minor-latin'>File/New project</span></b> from the main
     1948GSAS-II data tree menu; you will be asked if you wish to save the old project. The
     1949data were also collected on 11BM-B at APS. The unit cell is monoclinic so is a
     1950more substantial test of the indexing capability of GSAS-II.</p>
    19461951
    19471952<h2><span class=GramE>Step 1.</span> Read in the data. </h2>
     
    19681973 id="Picture_x0020_31" o:spid="_x0000_i1029" type="#_x0000_t75" style='width:525pt;
    19691974 height:450pt;visibility:visible;mso-wrap-style:square'>
    1970  <v:imagedata src="Fit%20Peaks_files/image025.png" o:title=""/>
     1975 <v:imagedata src="Fit%20Peaks_files/image034.png" o:title=""/>
    19711976</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1972 src="Fit%20Peaks_files/image025.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
     1977src="Fit%20Peaks_files/image034.png" v:shapes="Picture_x0020_31"><![endif]></span></p>
    19731978
    19741979<p class=MsoNormal>I’ve zoomed in &amp; shifted the plot some to highlight the
    1975 lower part of the pattern.</p>
     1980lower part of the pattern; I’ve also chosen to plot the square root of the
     1981intensity (use ‘<b style='mso-bidi-font-weight:normal'><span style='font-family:
     1982"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     1983minor-latin'>S</span></b>’ key) as this shows weak peaks better.</p>
    19761984
    19771985<h2>Step 2 Set limits</h2>
     
    19962004(below) are not selected. Also note the shoulder at ~6.3 <span class=SpellE>deg</span>
    19972005that should be added to the list. I skipped a couple of very weak peaks; the
    1998 total list has 28 peaks.</p>
     2006total list has &gt;28 peaks.</p>
    19992007
    20002008<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    20012009 id="Picture_x0020_32" o:spid="_x0000_i1028" type="#_x0000_t75" style='width:525pt;
    20022010 height:450pt;visibility:visible;mso-wrap-style:square'>
    2003  <v:imagedata src="Fit%20Peaks_files/image026.png" o:title=""/>
     2011 <v:imagedata src="Fit%20Peaks_files/image035.png" o:title=""/>
    20042012</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2005 src="Fit%20Peaks_files/image026.png" v:shapes="Picture_x0020_32"><![endif]></span><br
     2013src="Fit%20Peaks_files/image035.png" v:shapes="Picture_x0020_32"><![endif]></span><br
    20062014clear=all style='mso-special-character:line-break'>
    20072015</p>
     
    20852093 id="Picture_x0020_34" o:spid="_x0000_i1026" type="#_x0000_t75" style='width:525pt;
    20862094 height:450pt;visibility:visible;mso-wrap-style:square'>
    2087  <v:imagedata src="Fit%20Peaks_files/image028.png" o:title=""/>
     2095 <v:imagedata src="Fit%20Peaks_files/image036.png" o:title=""/>
    20882096</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    2089 src="Fit%20Peaks_files/image028.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
     2097src="Fit%20Peaks_files/image036.png" v:shapes="Picture_x0020_34"><![endif]></span></p>
    20902098
    20912099<p class=MsoNormal>Notice there may be other equally good M20 results with
     
    21172125
    21182126<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
    2119  id="Picture_x0020_35" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:545.25pt;
    2120  height:303.75pt;visibility:visible;mso-wrap-style:square'>
    2121  <v:imagedata src="Fit%20Peaks_files/image029.png" o:title=""/>
    2122 </v:shape><![endif]--><![if !vml]><img border=0 width=727 height=405
    2123 src="Fit%20Peaks_files/image029.png" v:shapes="Picture_x0020_35"><![endif]></span><span
     2127 id="Picture_x0020_35" o:spid="_x0000_i1025" type="#_x0000_t75" style='width:542.25pt;
     2128 height:351pt;visibility:visible;mso-wrap-style:square'>
     2129 <v:imagedata src="Fit%20Peaks_files/image037.png" o:title=""/>
     2130</v:shape><![endif]--><![if !vml]><img border=0 width=723 height=468
     2131src="Fit%20Peaks_files/image037.png" v:shapes="Picture_x0020_35"><![endif]></span><span
    21242132style='mso-spacerun:yes'> </span></p>
    21252133
  • trunk/help/Fit Peaks_files/filelist.xml

    r895 r1420  
    55 <o:File HRef="image001.png"/>
    66 <o:File HRef="image002.png"/>
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    15  <o:File HRef="image011.png"/>
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    1717 <o:File HRef="image013.png"/>
     
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    2626 <o:File HRef="image022.png"/>
    27  <o:File HRef="image023.png"/>
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    2828 <o:File HRef="image024.png"/>
    29  <o:File HRef="image025.png"/>
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    32  <o:File HRef="image028.png"/>
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     33 <o:File HRef="image037.png"/>
    3434 <o:File HRef="filelist.xml"/>
    3535</xml>
  • trunk/help/Integration of area detector data in GSAS.htm

    r1195 r1420  
    2525  <o:Author>Von Dreele</o:Author>
    2626  <o:LastAuthor>Von Dreele</o:LastAuthor>
    27   <o:Revision>13</o:Revision>
    28   <o:TotalTime>137</o:TotalTime>
     27  <o:Revision>14</o:Revision>
     28  <o:TotalTime>147</o:TotalTime>
    2929  <o:Created>2012-05-04T20:46:00Z</o:Created>
    30   <o:LastSaved>2014-01-13T15:37:00Z</o:LastSaved>
     30  <o:LastSaved>2014-07-18T14:48:00Z</o:LastSaved>
    3131  <o:Pages>2</o:Pages>
    32   <o:Words>821</o:Words>
    33   <o:Characters>4685</o:Characters>
     32  <o:Words>885</o:Words>
     33  <o:Characters>5048</o:Characters>
    3434  <o:Company>Argonne National Laboratory</o:Company>
    35   <o:Lines>39</o:Lines>
    36   <o:Paragraphs>10</o:Paragraphs>
    37   <o:CharactersWithSpaces>5496</o:CharactersWithSpaces>
     35  <o:Lines>42</o:Lines>
     36  <o:Paragraphs>11</o:Paragraphs>
     37  <o:CharactersWithSpaces>5922</o:CharactersWithSpaces>
    3838  <o:Version>14.00</o:Version>
    3939 </o:DocumentProperties>
     
    4848<!--[if gte mso 9]><xml>
    4949 <w:WordDocument>
    50   <w:Zoom>156</w:Zoom>
    5150  <w:SpellingState>Clean</w:SpellingState>
    5251  <w:GrammarState>Clean</w:GrammarState>
     
    10601059 <v:path o:extrusionok="f" gradientshapeok="t" o:connecttype="rect"/>
    10611060 <o:lock v:ext="edit" aspectratio="t"/>
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     1061</v:shapetype><v:shape id="Picture_x0020_5" o:spid="_x0000_i1028" type="#_x0000_t75"
     1062 style='width:472.5pt;height:388.5pt;visibility:visible;mso-wrap-style:square'>
     1063 <v:imagedata src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image005.png"
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    1067 src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image001.png"
    1068 v:shapes="Picture_x0020_6"><![endif]></span></p>
     1065</v:shape><![endif]--><![if !vml]><img border=0 width=630 height=518
     1066src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image005.png"
     1067v:shapes="Picture_x0020_5"><![endif]></span></p>
    10691068
    10701069<h3>Other useful controls:</h3>
     
    11211120way is sometimes called &quot;caking&quot; since the integration region grows
    11221121with distance from the beam-center, with a shape like a slice of cake or pie.
    1123 When more than one azimuthal bin is used, the regions are shown in the plot
    1124 with dashed lines, when the <b style='mso-bidi-font-weight:normal'><span
     1122When more than one azimuthal bin is used, the regions are shown in the plot with
     1123dashed lines, when the <b style='mso-bidi-font-weight:normal'><span
    11251124style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    11261125mso-hansi-theme-font:minor-latin'>Show integration limits?</span></b> <span
     
    11331132mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>value</span></b>:
    11341133An absorption correction for a horizontal cylinder is applied to the results of
    1135 the integration. The range in <span class=SpellE><span style='font-family:Symbol'>m</span>R</span>
    1136 is limited because the correction is unreliable for <span class=SpellE><span
    1137 style='font-family:Symbol'>m</span>R</span> &gt; 2.</p>
     1134the integration. The range in <span style='font-family:Symbol'>m</span>R is
     1135limited because the correction is unreliable for <span style='font-family:Symbol'>m</span>R
     1136&gt; 2.</p>
    11381137
    11391138<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
     
    11521151<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
    11531152style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
     1153mso-hansi-theme-font:minor-latin'>Dark image</span></b> and <b
     1154style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1155mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Multiplier</span></b>:
     1156You can designate a previously read in dark image (if the image acquisition
     1157software hasn’t already subtracted it!); it will immediately be applied to the
     1158visible image so you will see the result of the removal of the dark image. Note
     1159that the <b style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif";
     1160mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin;mso-bidi-font-family:
     1161Calibri;mso-bidi-theme-font:minor-latin'>Multiplier</span></b> must be negative
     1162for it to be subtracted. Note that all images used in this way must be exactly
     1163the same format (number of pixels &amp; pixel size).</p>
     1164
     1165<p class=MsoNormal><b style='mso-bidi-font-weight:normal'><span
     1166style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;
    11541167mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font:
    1155 minor-latin'>Background Image</span> </b>and<b style='mso-bidi-font-weight:
     1168minor-latin'>Background image</span> </b>and<b style='mso-bidi-font-weight:
    11561169normal'> </b><b style='mso-bidi-font-weight:normal'><span style='font-family:
    11571170"Calibri","sans-serif";mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:
     
    11661179
    11671180<p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape
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    1169  visibility:visible;mso-wrap-style:square'>
    1170  <v:imagedata src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image002.png"
     1181 id="Picture_x0020_6" o:spid="_x0000_i1027" type="#_x0000_t75" style='width:525pt;
     1182 height:450pt;visibility:visible;mso-wrap-style:square'>
     1183 <v:imagedata src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image006.png"
    11711184  o:title=""/>
    11721185</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1173 src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image002.png"
    1174 v:shapes="_x0000_i1027"><![endif]></span></p>
     1186src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image006.png"
     1187v:shapes="Picture_x0020_6"><![endif]></span></p>
    11751188
    11761189<h2>Step 3: Perform integration </h2>
     
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    12111224 height:450pt;visibility:visible;mso-wrap-style:square'>
    1212  <v:imagedata src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image004.png"
     1225 <v:imagedata src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image007.png"
    12131226  o:title=""/>
    12141227</v:shape><![endif]--><![if !vml]><img border=0 width=700 height=600
    1215 src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image004.png"
     1228src="Integration%20of%20area%20detector%20data%20in%20GSAS_files/image007.png"
    12161229v:shapes="Picture_x0020_7"><![endif]></span></p>
    12171230
  • trunk/help/Integration of area detector data in GSAS_files/filelist.xml

    r1195 r1420  
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    44 <o:File HRef="colorschememapping.xml"/>
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    99 <o:File HRef="filelist.xml"/>
    1010</xml>
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