Changeset 1314
- Timestamp:
- May 1, 2014 12:09:59 PM (9 years ago)
- Location:
- trunk/help
- Files:
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- 29 added
- 6 edited
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Fitting Small Angle Scattering Data.htm (added)
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Fitting Small Angle Scattering Data_files (added)
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Fitting Small Angle Scattering Data_files/colorschememapping.xml (added)
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Fitting Small Angle Scattering Data_files/filelist.xml (added)
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Fitting Small Angle Scattering Data_files/themedata.thmx (added)
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Small Angle Size Distribution.htm (modified) (7 diffs)
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gsasII.html (modified) (314 diffs)
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gsasII_files/filelist.xml (modified) (1 diff)
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gsasII_files/image001.png (modified) (previous)
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gsasII_files/image002.png (modified) (previous)
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gsasII_files/themedata.thmx (modified) (previous)
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trunk/help/Small Angle Size Distribution.htm
r1293 r1314 25 25 <o:Author>Von Dreele</o:Author> 26 26 <o:LastAuthor>Von Dreele</o:LastAuthor> 27 <o:Revision> 8</o:Revision>28 <o:TotalTime>18 68</o:TotalTime>27 <o:Revision>9</o:Revision> 28 <o:TotalTime>1871</o:TotalTime> 29 29 <o:Created>2014-03-20T16:54:00Z</o:Created> 30 <o:LastSaved>2014-0 3-21T15:25:00Z</o:LastSaved>31 <o:Pages> 6</o:Pages>32 <o:Words>126 5</o:Words>33 <o:Characters>72 12</o:Characters>30 <o:LastSaved>2014-05-01T14:14:00Z</o:LastSaved> 31 <o:Pages>7</o:Pages> 32 <o:Words>1263</o:Words> 33 <o:Characters>7202</o:Characters> 34 34 <o:Company>Argonne National Laboratory</o:Company> 35 35 <o:Lines>60</o:Lines> 36 36 <o:Paragraphs>16</o:Paragraphs> 37 <o:CharactersWithSpaces>84 61</o:CharactersWithSpaces>37 <o:CharactersWithSpaces>8449</o:CharactersWithSpaces> 38 38 <o:Version>14.00</o:Version> 39 39 </o:DocumentProperties> … … 888 888 <p class=MsoNormal style='mso-layout-grid-align:none;text-autospace:none'>In 889 889 this tutorial you will determine the size distribution of particles in an 890 alumina polishing powder using data from a constant wavelength synchrotron X-ray891 USAXS instrument. You will use both Maximum Entropy (<span class=SpellE>MaxEnt</span>)890 alumina polishing powder using data from a constant wavelength synchrotron 891 X-ray USAXS instrument. You will use both Maximum Entropy (<span class=SpellE>MaxEnt</span>) 892 892 and Total Non-Negative Least Squares (TNNLS) methods assuming spherical 893 893 particles. The data were collected from <span style='mso-fareast-font-family: … … 913 913 QIE data file</span></b> menu item to read the data file into GSAS-II. This 914 914 read option is set to read three column small angle scattering data (SASD) as 915 Q, intensity and estimated standard deviation in intensity; <span class=GramE>There</span>916 may be aheader with metadata information in the front of this file.<span915 Q, intensity and estimated standard deviation in intensity; there may be a 916 header with metadata information in the front of this file.<span 917 917 style='mso-spacerun:yes'> </span>Change the file directory to <b 918 918 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; … … 951 951 mso-hansi-theme-font:minor-latin;mso-bidi-font-family:Calibri;mso-bidi-theme-font: 952 952 minor-latin'>GSAS-II data tree</span></b> window will have several entries and 953 the plot window will show the SASD pattern as a log-log plot of <span 954 class=SpellE>intensith</span> vs. Q</p> 953 the plot window will show the SASD pattern as a log-log plot of intensity vs. Q</p> 955 954 956 955 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shapetype … … 1269 1268 1270 1269 <p class=MsoNormal>Reset the Error multiplier back to 1.0 and then do 1271 Models/Fit to run the IPG fitting. The IPG algorithm did not converge in 100 cycles1272 and resulting size distribution is a little choppy but has roughly the same1273 bimodal distribution found by <span class=SpellE>MaxEnt</span>.</p>1270 Models/Fit to run the IPG fitting. The IPG algorithm did not converge in 100 1271 cycles and resulting size distribution is a little choppy but has roughly the 1272 same bimodal distribution found by <span class=SpellE>MaxEnt</span>.</p> 1274 1273 1275 1274 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1285 1284 <p class=MsoNormal>This can be considerably improved by setting the <b 1286 1285 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1287 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Error multiplier</span></b>1288 to 2.0; the IPG fit con<span style='mso-no-proof:yes'>verges in <20 cycles1289 and gives a smoother size distribution.<o:p></o:p></span></p>1286 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>Error 1287 multiplier</span></b> to 2.0; the IPG fit con<span style='mso-no-proof:yes'>verges 1288 in <20 cycles and gives a smoother size distribution.<o:p></o:p></span></p> 1290 1289 1291 1290 <p class=MsoNormal><span style='mso-no-proof:yes'><!--[if gte vml 1]><v:shape … … 1333 1332 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>2.0</span></b>.</p> 1334 1333 1335 <p class=MsoNormal>You should save this GSAS-II project as it will be used in 1336 (future) tutorials for Particle fit and Unified fit <span class=SpellE>modelling</span>; 1337 I used <span class=SpellE><b style='mso-bidi-font-weight:normal'><span 1338 style='font-family:"Calibri","sans-serif";mso-ascii-theme-font:minor-latin; 1339 mso-hansi-theme-font:minor-latin'>alumina.gpx</span></b></span>.</p> 1334 <p class=MsoNormal>You should save this GSAS-II project as it will be used in tutorials 1335 for fitting small angle scattering data; I used <span class=SpellE><b 1336 style='mso-bidi-font-weight:normal'><span style='font-family:"Calibri","sans-serif"; 1337 mso-ascii-theme-font:minor-latin;mso-hansi-theme-font:minor-latin'>alumina.gpx</span></b></span>.</p> 1340 1338 1341 1339 </div> -
trunk/help/gsasII.html
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931 font-family: Tahoma;910 font-family:"Tahoma","sans-serif"; 932 911 mso-ascii-font-family:Tahoma; 933 mso-fareast-font-family:" ＭＳ 明朝";912 mso-fareast-font-family:"Times New Roman"; 934 913 mso-fareast-theme-font:minor-fareast; 935 914 mso-hansi-font-family:Tahoma; … … 944 923 mso-ansi-font-size:8.0pt; 945 924 mso-bidi-font-size:8.0pt; 946 font-family: Tahoma;925 font-family:"Tahoma","sans-serif"; 947 926 mso-ascii-font-family:Tahoma; 948 mso-fareast-font-family:" ＭＳ 明朝";927 mso-fareast-font-family:"Times New Roman"; 949 928 mso-fareast-theme-font:minor-fareast; 950 929 mso-hansi-font-family:Tahoma; … … 971 950 {page:WordSection1;} 972 951 /* List Definitions */ 973 @list l0952 @list l0 974 953 {mso-list-id:53240189; 975 954 mso-list-type:hybrid; … … 1336 1315 text-indent:-.25in; 1337 1316 mso-ansi-font-size:12.0pt; 1338 font-family:"Times New Roman" ;1317 font-family:"Times New Roman","serif"; 1339 1318 mso-ansi-font-weight:normal; 1340 1319 mso-ansi-font-style:normal;} … … 1462 1441 text-indent:-.25in; 1463 1442 mso-ansi-font-size:12.0pt; 1464 font-family:"Times New Roman" ;1443 font-family:"Times New Roman","serif"; 1465 1444 mso-ansi-font-weight:normal; 1466 1445 mso-ansi-font-style:normal;} … … 1811 1790 text-indent:-.25in; 1812 1791 mso-ansi-font-size:12.0pt; 1813 font-family:"Times New Roman" ;1792 font-family:"Times New Roman","serif"; 1814 1793 mso-ansi-font-weight:normal; 1815 1794 mso-ansi-font-style:normal;} … … 2247 2226 <style> 2248 2227 /* Style Definitions */ 2249 table.MsoNormalTable2228 table.MsoNormalTable 2250 2229 {mso-style-name:"Table Normal"; 2251 2230 mso-tstyle-rowband-size:0; … … 2259 2238 mso-pagination:widow-orphan; 2260 2239 font-size:10.0pt; 2261 font-family:"Times New Roman" ;}2240 font-family:"Times New Roman","serif";} 2262 2241 </style> 2263 2242 <![endif]--> 2264 <link href="file://localhost/Users/toby/software/G2/GSASII/help/gsasIIfav.png" 2243 <meta name=Title content="Help for GSAS-II"> 2244 <meta name=Keywords content=""> 2245 <link href="file:///\\localhost\Users\toby\software\G2\GSASII\help\gsasIIfav.png" 2265 2246 rel="SHORTCUT ICON"> 2266 2247 <!--[if gte mso 9]><xml> 2267 <o:shapedefaults v:ext="edit" spidmax="10 30"/>2248 <o:shapedefaults v:ext="edit" spidmax="1027"/> 2268 2249 </xml><![endif]--><!--[if gte mso 9]><xml> 2269 2250 <o:shapelayout v:ext="edit"> … … 2298 2279 </v:shapetype><v:shape id="Picture_x0020_2" o:spid="_x0000_s1026" type="#_x0000_t75" 2299 2280 alt="Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: GSAS-II logo" 2300 style='position:absolute;margin-left: 89.6pt;margin-top:0;width:96pt;height:96pt;2281 style='position:absolute;margin-left:44.8pt;margin-top:0;width:96pt;height:96pt; 2301 2282 z-index:251657728;visibility:visible;mso-wrap-style:square; 2302 2283 mso-width-percent:0;mso-height-percent:0;mso-wrap-distance-left:0; … … 2307 2288 mso-height-relative:page' o:allowoverlap="f"> 2308 2289 <v:imagedata src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:gsas2logo.png"/> 2309 <w:wrap type="square" />2310 </v:shape><![endif]--><![if !vml]><img width= 98 height=982290 <w:wrap type="square" anchory="line"/> 2291 </v:shape><![endif]--><![if !vml]><img width=128 height=128 2311 2292 src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:gsas2logo.png" 2312 2293 align=right … … 2382 2363 style='mso-bidi-font-weight:normal'>Small angle X-ray data size distribution</span></a><o:p></o:p></span></strong></p> 2383 2364 2365 <p class=MsoNormal><strong><span style='font-weight:normal;mso-bidi-font-weight: 2366 bold'><a href="Fitting%20Small%20Angle%20Scattering%20Data.htm"><span 2367 style='mso-bidi-font-weight:normal'>Fitting Small Angle Scattering Data</span></a><o:p></o:p></span></strong></p> 2368 2384 2369 <p class=MsoNormal><strong><o:p> </o:p></strong></p> 2385 2370 … … 2421 2406 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span 2422 2407 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2423 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu2408 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 2424 2409 ‘<b style='mso-bidi-font-weight:normal'>File</b>’ – </p> 2425 2410 … … 2427 2412 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2428 2413 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2429 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2414 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2430 2415 style='mso-bidi-font-weight:normal'>Open project…</b> - Open a previously saved 2431 2416 GSAS-II project file (name.gpx). If you currently have a project file open, you … … 2440 2425 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2441 2426 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2442 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2427 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2443 2428 style='mso-bidi-font-weight:normal'>Save project</b> – Save the current 2444 2429 project. If a file name is shown after ‘Loaded Data:’ in the data tree<span … … 2451 2436 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2452 2437 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 2453 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2438 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2454 2439 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Save 2455 2440 As…</span></b><span style='mso-fareast-font-family:"Times New Roman"'> - Save … … 2461 2446 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2462 2447 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 2463 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2448 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2464 2449 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Close 2465 2450 project</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 2469 2454 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2470 2455 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 2471 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2456 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2472 2457 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Exit</span></b><span 2473 2458 style='mso-fareast-font-family:"Times New Roman"'> – Exit the GSAS-II program; … … 2478 2463 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><b 2479 2464 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2480 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2465 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2481 2466 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Menu 2482 2467 ‘Data’ – <o:p></o:p></b></p> … … 2485 2470 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2486 2471 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2487 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2472 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2488 2473 style='mso-bidi-font-weight:normal'>Read image data… - </b>Read in 2-D powder 2489 2474 diffraction images (multiple patterns can be selected). GSAS-II can read many … … 2498 2483 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2499 2484 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2500 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2485 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2501 2486 style='mso-bidi-font-weight:normal'>Read Powder Pattern Peaks…</b> - Read in a 2502 2487 list of powder pattern peak positions as either a d-spacing table or a set of 2<span … … 2507 2492 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2508 2493 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 2509 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2494 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2510 2495 style='mso-bidi-font-weight:normal'>Sum powder data</b> – Form the sum of 2511 2496 previously read powder patterns; each with a multiplier. Can be used to … … 2517 2502 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2518 2503 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 2519 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2504 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2520 2505 style='mso-bidi-font-weight:normal'>Sum image data</b> – Form the sum of 2521 2506 previously read 2-D images; each with a multiplier. Can be used to accumulate … … 2527 2512 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2528 2513 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 2529 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2514 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2530 2515 style='mso-bidi-font-weight:normal'>Add phase</b> – This begins the creation of 2531 2516 a new phase in the data tree (under Phases). You are first prompted in a dialog … … 2540 2525 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2541 2526 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 2542 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2527 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2543 2528 style='mso-bidi-font-weight:normal'>Delete phase</b> – This will remove a phase 2544 2529 from the data tree. A dialog box will present the list of phases; pick one (or … … 2548 2533 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2549 2534 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 2550 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2535 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2551 2536 style='mso-bidi-font-weight:normal'>Rename data</b> – This might be a bad 2552 2537 idea!! Don’t use this unless the data to be renamed has not been used anywhere … … 2556 2541 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2557 2542 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 2558 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2543 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2559 2544 style='mso-bidi-font-weight:normal'>Delete data</b> – This will remove an item 2560 2545 from the data tree. A dialog box with a list of choices is presented.</p> … … 2562 2547 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span 2563 2548 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2564 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu2549 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 2565 2550 ‘<b style='mso-bidi-font-weight:normal'>Calculate</b>’ – </p> 2566 2551 … … 2568 2553 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2569 2554 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2570 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2571 style='mso-bidi-font-weight:normal'>Make new PDFs</b> – This creates the pair distribution2572 function (PDF) controls for each powder pattern selected in the dialog box. See2573 <b style='mso-bidi-font-weight:normal'><span style='color:#4F81BD;mso-themecolor: 2574 accent1'><a href="#PDF_Controls">PDF Controls</a></span></b> for further2575 directions.</p>2555 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2556 style='mso-bidi-font-weight:normal'>Make new PDFs</b> – This creates the pair 2557 distribution function (PDF) controls for each powder pattern selected in the 2558 dialog box. See <b style='mso-bidi-font-weight:normal'><span style='color:#4F81BD; 2559 mso-themecolor:accent1'><a href="#PDF_Controls">PDF Controls</a></span></b> for 2560 further directions.</p> 2576 2561 2577 2562 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 2578 2563 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2579 2564 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2580 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2565 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2581 2566 style='mso-bidi-font-weight:normal'>View LS <span class=SpellE>parms</span></b> 2582 2567 – This shows a dialog box with all the parameters for your project; those to be … … 2588 2573 Indexes all begin with ‘0’ (zero). Note that for atom positions the value is 2589 2574 not a refinable parameter, but the shift in the value is. Position names are, 2590 e.g. ‘0 <span class=GramE>::</span>Ax:0’for the x-position of the <span2575 e.g. ‘0:<span class=GramE>:Ax:0’</span> for the x-position of the <span 2591 2576 class=SpellE>zeroth</span> atom in the <span class=SpellE>zeroth</span> phase 2592 2577 while shift names have a ‘d’ in then, e.g. ‘0::dAx:0’. Press the window exit … … 2596 2581 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2597 2582 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 2598 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2583 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2599 2584 style='mso-bidi-font-weight:normal'>Refine</b> – This performs the refinement 2600 2585 (Pawley/Rietveld or single crystal) according to the controls set in the <b … … 2605 2590 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2606 2591 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 2607 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2592 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2608 2593 style='mso-bidi-font-weight:normal'>Sequential refine</b> – This starts a 2609 2594 sequential refinement with the data sets selected in the <b style='mso-bidi-font-weight: … … 2612 2597 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span 2613 2598 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2614 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu2599 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 2615 2600 ‘<b style='mso-bidi-font-weight:normal'>Import</b>’ – A sub menu appears with 2616 2601 choices for import of data. Each entry when selected with the mouse shows … … 2621 2606 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2622 2607 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2623 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2608 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2624 2609 style='mso-bidi-font-weight:normal'>Phase - </b></p> 2625 2610 … … 2627 2612 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2628 2613 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2629 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2614 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2630 2615 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2631 2616 style='mso-bidi-font-weight:normal'> GSAS .EXP file - </b>This reads one phase … … 2641 2626 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2642 2627 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2643 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2628 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2644 2629 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2645 style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the macromolecular2646 phase information from a Protein Data Base file (name.PDB or name.ENT). The 2647 file name is found in a directory dialog; you can change directories as needed. 2648 Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT (or .<span class=SpellE>ent</span>) 2649 file names are shown. Be careful that the space group symbol on the ‘CRYST1’ 2650 record in the PDB file follows the GSAS-II conventions (e.g. with spaces 2651 between axial fields). A dialog box is shown with the proposed phase name. You 2652 can change it if desired.</p>2630 style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the 2631 macromolecular phase information from a Protein Data Base file (name.PDB or 2632 name.ENT). The file name is found in a directory dialog; you can change 2633 directories as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT 2634 (or .<span class=SpellE>ent</span>) file names are shown. Be careful that the 2635 space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II 2636 conventions (e.g. with spaces between axial fields). A dialog box is shown with 2637 the proposed phase name. You can change it if desired.</p> 2653 2638 2654 2639 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 2655 2640 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2656 2641 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2657 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2642 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2658 2643 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2659 2644 style='mso-bidi-font-weight:normal'> CIF file</b> This reads one phase from a … … 2670 2655 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2671 2656 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2672 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2657 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2673 2658 class=GramE><b style='mso-bidi-font-weight:normal'>from</b></span><b 2674 2659 style='mso-bidi-font-weight:normal'> GSAS-II <span class=SpellE>gpx</span> file</b> … … 2685 2670 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2686 2671 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2687 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2672 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2688 2673 class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b 2689 2674 style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read … … 2693 2678 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b 2694 2679 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2695 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2680 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 2696 2681 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Powder 2697 2682 Data </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in the … … 2702 2687 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2703 2688 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2704 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2689 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2705 2690 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2706 2691 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file </b>This … … 2708 2693 class=SpellE>name.CIF</span>). The file name is found in a directory dialog; 2709 2694 you can change directories as needed. Only .CIF (or .<span class=SpellE>cif</span>) 2710 file names are shown<span class=GramE>.;</span> only one can be chosen. If you2695 file names are <span class=GramE>shown.;</span> only one can be chosen. If you 2711 2696 want more than one, redo the <b style='mso-bidi-font-weight:normal'>Import/Powder 2712 2697 Data/from CIF</b> <b style='mso-bidi-font-weight:normal'>file</b> command. <b … … 2716 2701 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2717 2702 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2718 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2703 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2719 2704 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2720 2705 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS-II <span … … 2729 2714 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2730 2715 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2731 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2716 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2732 2717 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2733 2718 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> GSAS file </b>This … … 2742 2727 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2743 2728 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2744 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2729 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2745 2730 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2746 2731 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> <span … … 2755 2740 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><span 2756 2741 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2757 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2742 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2758 2743 class=GramE><b style='mso-bidi-font-weight:normal'>guess</b></span><b 2759 2744 style='mso-bidi-font-weight:normal'> format from file </b>This attempts to read … … 2764 2749 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><b 2765 2750 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2766 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 2751 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 2767 2752 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'>Structure 2768 2753 Factor – </b>– results are<b style='mso-bidi-font-weight:normal'> </b>placed in … … 2773 2758 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2774 2759 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2775 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2760 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 2776 2761 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2777 2762 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F**2 HKL file </b>This … … 2785 2770 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2786 2771 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2787 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2772 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 2788 2773 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2789 2774 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F HKL file</b> … … 2797 2782 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2798 2783 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2799 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2784 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 2800 2785 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2801 2786 normal'>from</b></span><b style='mso-bidi-font-weight:normal'> CIF file</b> … … 2809 2794 auto;text-indent:-.25in;mso-list:l14 level3 lfo1;tab-stops:list 1.5in'><![if !supportLists]><b 2810 2795 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 2811 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2796 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 2812 2797 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight: 2813 2798 normal'>guess</b></span><b style='mso-bidi-font-weight:normal'> format from … … 2819 2804 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l14 level1 lfo1'><![if !supportLists]><span 2820 2805 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2821 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu2806 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 2822 2807 ‘<b style='mso-bidi-font-weight:normal'>Export</b>’ –</p> 2823 2808 … … 2825 2810 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2826 2811 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 2827 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2812 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2828 2813 style='mso-bidi-font-weight:normal'>Export Powder Patterns…</b> - not yet 2829 2814 implemented</p> … … 2832 2817 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2833 2818 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 2834 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2819 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2835 2820 style='mso-bidi-font-weight:normal'>Export All Peak Lists…</b> - This writes 2836 2821 the contents of the Peak List for all PWDR data onto a simple text file. There … … 2841 2826 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2842 2827 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 2843 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2828 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2844 2829 style='mso-bidi-font-weight:normal'>Export HKLs…</b> - not yet implemented</p> 2845 2830 … … 2847 2832 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2848 2833 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 2849 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2834 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2850 2835 style='mso-bidi-font-weight:normal'>Export PDF…</b> - This writes two simple 2851 2836 text files name.gr and <span class=SpellE>name.sq</span> containing g(r) and … … 2857 2842 auto;text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2858 2843 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 2859 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2844 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2860 2845 style='mso-bidi-font-weight:normal'>Export Phase…</b> - not yet implemented</p> 2861 2846 … … 2863 2848 text-indent:-.25in;mso-list:l14 level2 lfo1'><![if !supportLists]><span 2864 2849 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 2865 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2850 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 2866 2851 style='mso-bidi-font-weight:normal'>Export CIF…</b> - not yet implemented</p> 2867 2852 … … 2894 2879 2895 2880 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This 2896 window provides a place for you to enter whatever text commentary you wish. 2897 Each time you enter this window, a date/time entry is provided for you. A 2898 possiblyuseful technique is to select a portion of the <span class=SpellE>project.lst</span>2881 window provides a place for you to enter whatever text commentary you wish. Each 2882 time you enter this window, a date/time entry is provided for you. A possibly 2883 useful technique is to select a portion of the <span class=SpellE>project.lst</span> 2899 2884 file after a refinement completes (it will contain refinement results with 2900 2885 residuals, new values & <span class=SpellE>esds</span>) and paste it into … … 2926 2911 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span 2927 2912 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2928 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2913 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2929 2914 style='mso-fareast-font-family:"Times New Roman"'>Select whether the refinement 2930 2915 uses ‘analytic <span class=SpellE>Jacobian</span>’, ‘analytic Hessian’ or … … 2937 2922 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span 2938 2923 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2939 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2924 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2940 2925 style='mso-fareast-font-family:"Times New Roman"'>Select ‘Min delta-M/M’ for 2941 2926 convergence; the refinement will stop when the change in the minimization 2942 2927 function is less than this value. Set Min delta-M/M = 1.0 to force just a 2943 single cycle to be performed. A value less than 10<sup>-4</sup> (the default) 2944 g enerally gives no better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p>2928 single cycle to be performed. A value less than 10<sup>-4</sup> (the default) generally 2929 gives no better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p> 2945 2930 2946 2931 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span 2947 2932 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2948 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2933 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2949 2934 style='mso-fareast-font-family:"Times New Roman"'>If ‘analytic Jacobean’ is 2950 2935 chosen then select ‘Initial shift factor’ for the first cycle of refinement. … … 2956 2941 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span 2957 2942 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 2958 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2943 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2959 2944 style='mso-fareast-font-family:"Times New Roman"'>If ‘analytic Hessian’ is 2960 2945 chosen then select ‘Max cycles’, the maximum number of least squares cycles to … … 2967 2952 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span 2968 2953 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 2969 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2954 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2970 2955 style='mso-fareast-font-family:"Times New Roman"'>Select data for sequential 2971 2956 refinement; the data sets may be done in ‘reverse order’. <o:p></o:p></span></p> … … 2983 2968 2984 2969 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This 2985 window shows the constraints to be used in a refinement. It is organized into 2986 t hree tabbed pages. ‘Phase constraints’ contain those involving parameters that2970 window shows the constraints to be used in a refinement. It is organized into three 2971 tabbed pages. ‘Phase constraints’ contain those involving parameters that 2987 2972 describe aspects of the crystalline phases to be used in the refinement (e.g. 2988 2973 atom coordinates, thermal motion and site fraction parameters). … … 2998 2983 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span 2999 2984 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3000 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2985 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3001 2986 style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the 3002 2987 parameter types you wish to constrain. Each will have the same possibilities in … … 3005 2990 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l21 level1 lfo3'><![if !supportLists]><span 3006 2991 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3007 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span2992 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3008 2993 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 3009 2994 normal'>Edit</b>’ – <o:p></o:p></span></p> … … 3012 2997 auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span 3013 2998 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3014 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b2999 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3015 3000 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 3016 3001 Hold</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3028 3013 auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span 3029 3014 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3030 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3015 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3031 3016 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 3032 3017 equivalence</span></b><span style='mso-fareast-font-family:"Times New Roman"'> … … 3034 3019 non-unitary multiplier for some). Examples are a list of atoms with the same 3035 3020 thermal motion <span class=SpellE>Uiso</span>, sets of profile coefficients U<span 3036 class=GramE>,V,W</span> across multiple data sets. If selected, a dialog box will3037 appear with a list of the available parameters. Select one and press OK; a3021 class=GramE>,V,W</span> across multiple data sets. If selected, a dialog box 3022 will appear with a list of the available parameters. Select one and press OK; a 3038 3023 second dialog box will appear with only those parameters that can be made 3039 3024 equivalent to the first one. Choose those and press OK. Cancel in either dialog … … 3047 3032 auto;text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span 3048 3033 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3049 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3034 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3050 3035 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 3051 3036 constraint</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3064 3049 text-indent:-.25in;mso-list:l21 level2 lfo3'><![if !supportLists]><span 3065 3050 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3066 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3051 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3067 3052 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 3068 3053 function</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3086 3071 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span 3087 3072 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3088 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3073 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3089 3074 style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the 3090 3075 restraint type you wish to use. Each will have the same possibilities in the ‘<b … … 3093 3078 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span 3094 3079 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3095 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3080 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3096 3081 style='mso-fareast-font-family:"Times New Roman"'>You can change the <b 3097 3082 style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used … … 3101 3086 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span 3102 3087 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3103 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3088 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3104 3089 style='mso-fareast-font-family:"Times New Roman"'>You can choose to use or not 3105 3090 use the restraints in subsequent refinements. Default is to use the restraints.<o:p></o:p></span></p> … … 3107 3092 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span 3108 3093 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3109 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3094 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3110 3095 style='mso-fareast-font-family:"Times New Roman"'>You can change the search 3111 3096 range used to find the bonds/angles that meet your criteria for restraint.<o:p></o:p></span></p> … … 3113 3098 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span 3114 3099 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3115 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3100 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3116 3101 style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of 3117 3102 restraints and change individual values; grayed out regions cannot be changed. … … 3124 3109 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span 3125 3110 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 3126 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3111 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3127 3112 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 3128 3113 normal'>Edit</b>’ – some entries may be grayed out if not appropriate for your … … 3132 3117 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3133 3118 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3134 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3119 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3135 3120 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select 3136 3121 phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3142 3127 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3143 3128 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3144 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3129 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3145 3130 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 3146 3131 restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3153 3138 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3154 3139 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3155 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3140 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3156 3141 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 3157 3142 residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> … … 3164 3149 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3165 3150 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3166 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3151 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3167 3152 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Plot 3168 3153 residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> … … 3184 3169 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3185 3170 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 3186 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3171 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3187 3172 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change 3188 3173 value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this … … 3193 3178 auto;text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3194 3179 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 3195 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3180 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3196 3181 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change 3197 3182 <span class=SpellE>esd</span></span></b><span style='mso-fareast-font-family: … … 3202 3187 text-indent:-.25in;mso-list:l12 level2 lfo4'><![if !supportLists]><span 3203 3188 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 3204 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3189 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3205 3190 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Delete 3206 3191 restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3224 3209 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span 3225 3210 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3226 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3211 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3227 3212 style='mso-fareast-font-family:"Times New Roman"'>Select the tab for the rigid 3228 3213 body type you wish to use. Each will have the different possibilities in the ‘<b … … 3232 3217 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span 3233 3218 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3234 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3219 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3235 3220 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 3236 3221 normal'>Edit</b>’ – the entries listed below depend on which type of rigid body … … 3240 3225 auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><b 3241 3226 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 3242 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3227 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3243 3228 </span></span></span></b><![endif]><b style='mso-bidi-font-weight:normal'><span 3244 3229 style='mso-fareast-font-family:"Times New Roman"'>Add rigid body</span></b><span … … 3253 3238 auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span 3254 3239 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3255 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3240 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3256 3241 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Import 3257 3242 XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3263 3248 auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span 3264 3249 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 3265 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3250 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3266 3251 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Define 3267 3252 sequence</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 3268 3253 (Residue rigid bodies) this defines a variable torsion angle in a sequence of 3269 dialog boxes. The first one asks for the origin and the second asks for the 3270 pivot atom for the torsion from the nearest neighbors to the origin atom; the 3271 atomsthat ride on the selected torsion are automatically found from their bond3254 dialog boxes. The first one asks for the origin and the second asks for the pivot 3255 atom for the torsion from the nearest neighbors to the origin atom; the atoms 3256 that ride on the selected torsion are automatically found from their bond 3272 3257 lengths.<o:p></o:p></span></p> 3273 3258 … … 3275 3260 auto;text-indent:-.25in;mso-list:l25 level2 lfo5'><![if !supportLists]><span 3276 3261 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 3277 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3262 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3278 3263 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Import 3279 3264 residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 3285 3270 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span 3286 3271 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3287 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3288 style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined you3289 can plot it, change its name or manipulate any torsion angle to see the effect 3290 on the plot.<o:p></o:p></span></p>3272 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3273 style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined 3274 you can plot it, change its name or manipulate any torsion angle to see the 3275 effect on the plot.<o:p></o:p></span></p> 3291 3276 3292 3277 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l25 level1 lfo5'><![if !supportLists]><span 3293 3278 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3294 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3279 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3295 3280 style='mso-fareast-font-family:"Times New Roman"'>The translation magnitudes in 3296 3281 a vector rigid body can be refined.<o:p></o:p></span></p> … … 3299 3284 style='mso-fareast-font-family:"Times New Roman"'> refinement results<o:p></o:p></span></h4> 3300 3285 3301 <p class=MsoNormal>In this window is tabulated the results of your sequential refinement.3302 The columns are the parameter names; the naming convention is ‘p:h:name:n’ 3303 where ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the 3304 parameter name, and ‘n’ (if needed) is the item number (e.g. atom number). The 3305 rows are the data sets used in the sequential refinement.</p>3286 <p class=MsoNormal>In this window is tabulated the results of your sequential 3287 refinement. The columns are the parameter names; the naming convention is 3288 ‘p:h:name:n’ where ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ 3289 is the parameter name, and ‘n’ (if needed) is the item number (e.g. atom 3290 number). The rows are the data sets used in the sequential refinement.</p> 3306 3291 3307 3292 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5> … … 3310 3295 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3311 3296 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span 3312 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3297 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3313 3298 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span 3314 3299 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: … … 3319 3304 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3320 3305 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span 3321 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3306 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3322 3307 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a 3323 3308 column</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext; … … 3329 3314 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3330 3315 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span 3331 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3316 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3332 3317 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3333 3318 normal;mso-bidi-font-weight:bold'>Menu ‘</span><span style='mso-fareast-font-family: … … 3339 3324 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3340 3325 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span 3341 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3326 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3342 3327 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span><span 3343 3328 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: … … 3349 3334 <h3>Histograms</h3> 3350 3335 3351 <p class=MsoNormal>These are shown in the data tree with a prefix of ‘PWDR’, 3352 ’HKLF’,‘IMG’, or ‘PDF’ and usually a file name. These constitute the data sets3336 <p class=MsoNormal>These are shown in the data tree with a prefix of ‘PWDR’, ’HKLF’, 3337 ‘IMG’, or ‘PDF’ and usually a file name. These constitute the data sets 3353 3338 (‘Histograms’) to be used by GSAS-II for analysis. Selection of these items 3354 3339 does not produce any information in the data window but does display the data … … 3360 3345 a powder diffraction data set (prefix ‘PWDR’) is selected from the </span><a 3361 3346 href="#Data_tree"><span style='mso-fareast-font-family:"Times New Roman"'>data 3362 tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a variety3363 of subcategories in the tree are shown. The items that are shown depend on the 3364 data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p>3347 tree</span></a><span style='mso-fareast-font-family:"Times New Roman"'>, a 3348 variety of subcategories in the tree are shown. The items that are shown depend 3349 on the data set type. Selecting a subcategory raises the window listed below. <o:p></o:p></span></p> 3365 3350 3366 3351 <h5><a name=Comments></a><a name=""></a><span style='mso-bookmark:Comments'><span … … 3369 3354 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l26 level1 lfo7'><span 3370 3355 style='mso-bookmark:Comments'><![if !supportLists]><span style='mso-fareast-font-family: 3371 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3356 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3372 3357 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Menu 3373 3358 ‘<b style='mso-bidi-font-weight:normal'>Analysis</b>’ – <o:p></o:p></span></span></p> … … 3376 3361 text-indent:-.25in;mso-list:l22 level1 lfo8'><span style='mso-bookmark:Comments'><![if !supportLists]><span 3377 3362 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3378 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3363 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3379 3364 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Analyze</span></b></span><span 3380 3365 style='mso-bookmark:Comments'><span style='mso-fareast-font-family:"Times New Roman"'> … … 3412 3397 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span 3413 3398 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3414 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3399 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3415 3400 style='mso-fareast-font-family:"Times New Roman"'>You can change <span 3416 3401 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> in the ‘changed’ … … 3422 3407 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span 3423 3408 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3424 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3409 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3425 3410 style='mso-fareast-font-family:"Times New Roman"'>Modify the values of 3426 3411 ‘changed’; this can be done on the plot by dragging the limit bars (left – … … 3432 3417 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l5 level1 lfo9'><![if !supportLists]><span 3433 3418 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3434 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3419 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3435 3420 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 3436 3421 normal'>File</b>’ – <o:p></o:p></span></p> … … 3439 3424 text-indent:-.25in;mso-list:l5 level2 lfo9;tab-stops:list 1.0in'><![if !supportLists]><span 3440 3425 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3441 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3426 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3442 3427 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span 3443 3428 style='mso-fareast-font-family:"Times New Roman"'> – this copies the limits … … 3471 3456 <p class=MsoNormal style='tab-stops:0in'><span style='mso-fareast-font-family: 3472 3457 "Times New Roman"'><span style='mso-tab-count:1'> </span></span><!--[if gte msEquation 12]><m:oMath><i 3473 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;3474 mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:3'> </span><m:r> <span>B</m:r></span><m:r><span>=</m:r></span><m:r><span>A</m:r></span></span></i><m:d><m:dPr><span3475 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";3458 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 3459 mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count:3'> </span><m:r>B</m:r><m:r>=</m:r><m:r>A</m:r></span></i><m:d><m:dPr><span 3460 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 3476 3461 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 3477 3462 normal'><m:ctrlPr></m:ctrlPr></span></m:dPr><m:e><m:f><m:fPr><m:type m:val="skw"/><span 3478 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";3463 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 3479 3464 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 3480 3465 normal'><m:ctrlPr></m:ctrlPr></span></m:fPr><m:num><i style='mso-bidi-font-style: 3481 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:3482 "Times New Roman"'><m:r> <span>sinQR</m:r></span></span></i></m:num><m:den><i3483 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;3484 mso-fareast-font-family:"Times New Roman"'><m:r> <span>QR</m:r></span></span></i></m:den></m:f></m:e></m:d><m:sSup><m:sSupPr><span3485 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";3466 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 3467 "Times New Roman"'><m:r>sinQR</m:r></span></i></m:num><m:den><i 3468 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 3469 mso-fareast-font-family:"Times New Roman"'><m:r>QR</m:r></span></i></m:den></m:f></m:e></m:d><m:sSup><m:sSupPr><span 3470 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 3486 3471 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 3487 3472 normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style: 3488 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:3489 "Times New Roman"'><m:r> <span>e</m:r></span></span></i></m:e><m:sup><i3490 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";3491 mso-fareast-font-family:"Times New Roman"'><m:r><span>-</m:r></span><m:r><span>U</m:r></span></span></i><m:sSup><m:sSupPr><span3492 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";3473 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 3474 "Times New Roman"'><m:r>e</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style: 3475 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 3476 "Times New Roman"'><m:r>-</m:r><m:r>U</m:r></span></i><m:sSup><m:sSupPr><span 3477 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 3493 3478 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 3494 3479 normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style: 3495 normal'><span style='font-family:"Cambria Math";mso-fareast-font-family: 3496 "Times New Roman"'><m:r><span>Q</m:r></span></span></i></m:e><m:sup><i 3497 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math"; 3498 mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup></m:sup></m:sSup></m:oMath><![endif]--><![if !msEquation]><span 3499 style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family: 3500 "ＭＳ 明朝";mso-fareast-theme-font:minor-fareast;position:relative;top:7.0pt; 3501 mso-text-raise:-7.0pt;mso-ansi-language:EN-US;mso-fareast-language:EN-US; 3502 mso-bidi-language:AR-SA'><img width=133 height=25 id="_x0000_i1025" 3503 src="gsasII_files/image001.png"></span><![endif]><span style='mso-fareast-font-family: 3504 "Times New Roman"'><span style='mso-tab-count:1'> </span><o:p></o:p></span></p> 3480 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 3481 "Times New Roman"'><m:r>Q</m:r></span></i></m:e><m:sup><i 3482 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 3483 mso-fareast-font-family:"Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup></m:sup></m:sSup></m:oMath><![endif]--><![if !msEquation]><span 3484 style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family: 3485 "Times New Roman";mso-fareast-theme-font:minor-fareast;position:relative; 3486 top:16.0pt;mso-text-raise:-16.0pt;mso-ansi-language:EN-US;mso-fareast-language: 3487 EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape id="_x0000_i1025" 3488 type="#_x0000_t75" style='width:133.5pt;height:38.25pt'> 3489 <v:imagedata src="gsasII_files/image001.png" o:title="" chromakey="white"/> 3490 </v:shape><![endif]--><![if !vml]><img width=178 height=51 3491 src="gsasII_files/image002.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]><span 3492 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-tab-count: 3493 1'> </span><o:p></o:p></span></p> 3505 3494 3506 3495 <p class=MsoNormal><span class=GramE><span style='mso-fareast-font-family:"Times New Roman"'>where</span></span><span … … 3522 3511 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3523 3512 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 3524 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3513 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3525 3514 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 3526 3515 normal'>File</b>’ – <o:p></o:p></span></p> … … 3529 3518 auto;text-indent:-.25in;mso-list:l4 level1 lfo11'><![if !supportLists]><span 3530 3519 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 3531 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3520 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3532 3521 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span 3533 3522 style='mso-fareast-font-family:"Times New Roman"'> – this copies the background … … 3541 3530 auto;text-indent:-.25in;mso-list:l4 level1 lfo11'><![if !supportLists]><span 3542 3531 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 3543 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b3532 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 3544 3533 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy 3545 3534 flags </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– this 3546 copies only the refinement flags shown to other selected powder patterns. If 3547 used, a dialog box (Copy Refinement Flags) will appear showing the list of 3548 available powder patterns, you can copy the refinement flags to any or all of 3549 them; select ‘All’ to copy them to all patterns. Then select ‘OK’ to do the 3550 copy;‘Cancel’ to cancel the operation.<o:p></o:p></span></p>3535 copies only the refinement flags shown to other selected powder patterns. If used, 3536 a dialog box (Copy Refinement Flags) will appear showing the list of available 3537 powder patterns, you can copy the refinement flags to any or all of them; 3538 select ‘All’ to copy them to all patterns. Then select ‘OK’ to do the copy; 3539 ‘Cancel’ to cancel the operation.<o:p></o:p></span></p> 3551 3540 3552 3541 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3553 3542 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 3554 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3543 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3555 3544 style='mso-fareast-font-family:"Times New Roman"'>You can select a different 3556 3545 Background function from the pull down tab.<o:p></o:p></span></p> … … 3558 3547 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3559 3548 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 3560 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3549 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3561 3550 style='mso-fareast-font-family:"Times New Roman"'>You can choose to refine/not 3562 3551 refine the background coefficients.<o:p></o:p></span></p> … … 3564 3553 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3565 3554 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 3566 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3555 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3567 3556 style='mso-fareast-font-family:"Times New Roman"'>You can select the number of 3568 3557 background coefficients to be used (1-36).<o:p></o:p></span></p> … … 3570 3559 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3571 3560 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 3572 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3561 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3573 3562 style='mso-fareast-font-family:"Times New Roman"'>You can change individual 3574 3563 background coefficient values. Enter the value then press Enter or click the … … 3577 3566 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3578 3567 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 3579 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3568 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3580 3569 style='mso-fareast-font-family:"Times New Roman"'>You can introduce one or more 3581 3570 Debye scattering terms into the background. For each one you should enter a … … 3586 3575 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l23 level1 lfo10'><![if !supportLists]><span 3587 3576 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span 3588 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span3577 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 3589 3578 style='mso-fareast-font-family:"Times New Roman"'>You can introduce single 3590 Bragg peaks into the background. For each you should specify at least the 3591 position. Select parameters to refine; usually start with the ‘<span 3592 c lass=SpellE>int</span>’ coefficients.<o:p></o:p></span></p>3579 Bragg peaks into the background. For each you should specify at least the position. 3580 Select parameters to refine; usually start with the ‘<span class=SpellE>int</span>’ 3581 coefficients.<o:p></o:p></span></p> 3593 3582 3594 3583 <h4><a name="Instrument_Parameters"><u><span style='mso-fareast-font-family: … … 3611 3600 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3612 3601 color:windowtext;text-decoration:none;text-underline:none'><span 3613 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3602 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3614 3603 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 3615 3604 "Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’ … … 3621 3610 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3622 3611 color:windowtext;text-decoration:none;text-underline:none'><span 3623 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3612 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 3624 3613 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3625 3614 style='mso-fareast-font-family:"Times New Roman"'>Load profile… </span></b><span 3626 style='mso-fareast-font-family:"Times New Roman"'>- loads a GSAS-II instrument 3627 parameter file (name.instprm), replacing the existing instrument parameter 3628 values. All refinement flags are unset.<span class=MsoHyperlink><b 3629 style='mso-bidi-font-weight:normal'><span style='color:windowtext;text-decoration: 3630 none;text-underline:none'><o:p></o:p></span></b></span></span></p> 3615 style='mso-fareast-font-family:"Times New Roman"'>- loads a GSAS-II instrument parameter 3616 file (name.instprm), replacing the existing instrument parameter values. All 3617 refinement flags are unset.<span class=MsoHyperlink><b style='mso-bidi-font-weight: 3618 normal'><span style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p> 3631 3619 3632 3620 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 3634 3622 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3635 3623 color:windowtext;text-decoration:none;text-underline:none'><span 3636 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3624 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 3637 3625 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3638 3626 style='mso-fareast-font-family:"Times New Roman"'>Save profile… - </span></b><span 3639 style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument parameter3640 values in a simple text file (name.instprm); you will be prompted for the file 3641 name – do not change the extension. This file may be edited but heed the 3642 warning to not change the parameter names, the order of the parameter records 3643 or add new parameter records as this will invalidate the file. You may only3644 change the numeric values if necessary. You can change or add comment records 3645 (begins with ‘#’).<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 3646 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p>3627 style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument 3628 parameter values in a simple text file (name.instprm); you will be prompted for 3629 the file name – do not change the extension. This file may be edited but heed 3630 the warning to not change the parameter names, the order of the parameter 3631 records or add new parameter records as this will invalidate the file. You may 3632 only change the numeric values if necessary. You can change or add comment 3633 records (begins with ‘#’).<span class=MsoHyperlink><b style='mso-bidi-font-weight: 3634 normal'><span style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></p> 3647 3635 3648 3636 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 3650 3638 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3651 3639 color:windowtext;text-decoration:none;text-underline:none'><span 3652 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3640 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3653 3641 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3654 3642 style='mso-fareast-font-family:"Times New Roman"'>Reset profile </span></b><span … … 3662 3650 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3663 3651 color:windowtext;text-decoration:none;text-underline:none'><span 3664 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3652 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3665 3653 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3666 3654 style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b><span … … 3685 3673 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3686 3674 color:windowtext;text-decoration:none;text-underline:none'><span 3687 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 3675 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 3688 3676 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3689 3677 style='mso-fareast-font-family:"Times New Roman"'>Copy flags </span></b><span … … 3708 3696 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3709 3697 color:windowtext;text-decoration:none;text-underline:none'><span 3710 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3698 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3711 3699 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 3712 3700 "Times New Roman"'>You can change any of the profile coefficients<span … … 3717 3705 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3718 3706 color:windowtext;text-decoration:none;text-underline:none'><span 3719 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3707 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3720 3708 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 3721 3709 "Times New Roman"'>You can choose to refine any profile coefficients. <b … … 3755 3743 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3756 3744 none;text-underline:none'><span style='mso-list:Ignore'>1.<span 3757 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3745 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3758 3746 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3759 3747 normal;mso-bidi-font-weight:bold'>Menu ‘</span></span><span style='mso-bookmark: … … 3769 3757 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3770 3758 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 3771 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3759 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3772 3760 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Load</span></span><span 3773 3761 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; … … 3782 3770 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3783 3771 none;text-underline:none'><span style='mso-list:Ignore'>b.<span 3784 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3772 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3785 3773 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span></span><span 3786 3774 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; … … 3795 3783 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3796 3784 color:windowtext;text-decoration:none;text-underline:none'><span 3797 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3785 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 3798 3786 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3799 3787 style='mso-fareast-font-family:"Times New Roman"'>Copy</span></b></span><span … … 3811 3799 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3812 3800 color:windowtext;text-decoration:none;text-underline:none'><span 3813 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3801 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 3814 3802 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 3815 3803 style='mso-fareast-font-family:"Times New Roman"'>Copy flags</span></b></span><span 3816 3804 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman"'> 3817 3805 - – this copies the sample parameter refinement flags shown to other selected 3818 powder patterns. If used, a dialog box (Copy refinement flags) will appear 3819 showing the list of available powder patterns, you can copy the sample 3820 parameter refinement flags to any or all of them; select ‘All’ to copy them to 3821 all patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the 3822 operation. <span class=MsoHyperlink><span style='color:windowtext;text-decoration: 3823 none;text-underline:none'><o:p></o:p></span></span></span></span></p>3806 powder patterns. If used, a dialog box (Copy refinement flags) will appear showing 3807 the list of available powder patterns, you can copy the sample parameter 3808 refinement flags to any or all of them; select ‘All’ to copy them to all 3809 patterns. Then select ‘OK’ to do the copy; ‘Cancel’ to cancel the operation. <span 3810 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 3811 text-underline:none'><o:p></o:p></span></span></span></span></p> 3824 3812 3825 3813 <h4><span style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family: … … 3844 3832 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3845 3833 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 3846 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3834 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 3847 3835 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 3848 3836 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: … … 3859 3847 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3860 3848 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 3861 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3849 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3862 3850 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Auto search</span></span><span 3863 3851 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; … … 3874 3862 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3875 3863 none;text-underline:none'><span style='mso-list:Ignore'>b.<span 3876 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3864 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3877 3865 class=SpellE><span style='mso-fareast-font-family:"Times New Roman";color:windowtext'>UnDo</span></span></span><span 3878 3866 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; 3879 3867 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – resets peak 3880 3868 parameters, background and instrument parameter values varied in the last peak 3881 fitting refinement back to their original values. Use this to recover from a failed3882 refinement. Note:<span style="mso-spacerun:yes"> </span>there is only a single 3883 level of recovery available.<span class=MsoHyperlink><span style='color:windowtext; 3884 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>3869 fitting refinement back to their original values. Use this to recover from a 3870 failed refinement. Note:<span style='mso-spacerun:yes'> </span>there is only a 3871 single level of recovery available.<span class=MsoHyperlink><span 3872 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 3885 3873 3886 3874 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15; … … 3889 3877 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3890 3878 none;text-underline:none'><span style='mso-list:Ignore'>c.<span 3891 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3879 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3892 3880 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ <span 3893 3881 class=SpellE>PeakFit</span></span></span><span style='mso-bookmark:Index_Peaks'><span … … 3898 3886 The refinement will proceed until convergence. We suggest you vary the 3899 3887 intensity along with the background first (the default), then vary the position 3900 and instrument parameters after. The order will depend on how poor is the initial3901 estimate of the instrument parameters (U, V, W, X, Y & SH/L). To determine 3902 how to proceed, examine in detail the powder pattern difference curve displayed 3903 in the GSASII Plots window. If individual peaks show peak widths that are 3904 widely different, their individual sigma and gamma parameters may be refined. 3905 If the refinement results in negative peak coefficients, these will be3888 and instrument parameters after. The order will depend on how poor is the 3889 initial estimate of the instrument parameters (U, V, W, X, Y & SH/L). To 3890 determine how to proceed, examine in detail the powder pattern difference curve 3891 displayed in the GSASII Plots window. If individual peaks show peak widths that 3892 are widely different, their individual sigma and gamma parameters may be 3893 refined. If the refinement results in negative peak coefficients, these will be 3906 3894 highlighted in red. If this happens, you should </span></span><span 3907 3895 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; … … 3917 3905 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3918 3906 none;text-underline:none'><span style='mso-list:Ignore'>d.<span 3919 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3920 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one cycle3921 </span></span><span style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family: 3922 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight:3923 bold'>– perform a single cycle of least squares refinement. This can be used in 3924 difficult cases to get a refinement started toward convergence.<span 3925 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;3926 text- underline:none'><o:p></o:p></span></span></span></span></h5>3907 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3908 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>LSQ one 3909 cycle </span></span><span style='mso-bookmark:Index_Peaks'><span 3910 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3911 normal;mso-bidi-font-weight:bold'>– perform a single cycle of least squares 3912 refinement. This can be used in difficult cases to get a refinement started 3913 toward convergence.<span class=MsoHyperlink><span style='color:windowtext; 3914 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5> 3927 3915 3928 3916 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l11 level2 lfo15; … … 3931 3919 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3932 3920 none;text-underline:none'><span style='mso-list:Ignore'>e.<span 3933 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3921 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3934 3922 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Reset sig 3935 3923 and gam </span></span><span style='mso-bookmark:Index_Peaks'><span … … 3945 3933 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold;text-decoration: 3946 3934 none;text-underline:none'><span style='mso-list:Ignore'>f.<span 3947 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3935 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3948 3936 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Clear peaks </span></span><span 3949 3937 style='mso-bookmark:Index_Peaks'><span style='mso-fareast-font-family:"Times New Roman"; … … 3956 3944 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3957 3945 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 3958 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3946 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 3959 3947 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 3960 3948 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: … … 3972 3960 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 3973 3961 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 3974 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3962 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 3975 3963 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 3976 3964 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: … … 3987 3975 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 3988 3976 none;text-underline:none'><span style='mso-list:Ignore'>4.<span 3989 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span3977 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 3990 3978 style='mso-fareast-font-family:"Times New Roman"'>You can change individual 3991 3979 peak coefficient values. Enter the value then press Enter or Tab or click the … … 3998 3986 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 3999 3987 color:windowtext;text-decoration:none;text-underline:none'><span 4000 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 3988 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 4001 3989 </span></span></span></span><![endif]>You can change the refine flags either by 4002 3990 clicking on the box or by selecting one and then selecting the column (a single … … 4010 3998 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4011 3999 normal;mso-bidi-font-weight:bold;text-decoration:none;text-underline:none'><span 4012 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 4000 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 4013 4001 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4014 4002 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: … … 4047 4035 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4048 4036 color:windowtext;text-decoration:none;text-underline:none'><span 4049 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4037 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4050 4038 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4051 4039 "Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’ … … 4057 4045 is obtained from Bragg’s Law after applying the Zero correction shown on the </span><a 4058 4046 href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman"; 4059 color:windowtext;text-decoration:none;text-underline:none'>Instrument Parameters</span></a><span4060 style='mso-fareast-font-family:"Times New Roman"'> table to the position shown 4061 here.<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 4062 none;text-underline:none'><o:p></o:p></span></span></span></p>4047 color:windowtext;text-decoration:none;text-underline:none'>Instrument 4048 Parameters</span></a><span style='mso-fareast-font-family:"Times New Roman"'> 4049 table to the position shown here.<span class=MsoHyperlink><span 4050 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 4063 4051 4064 4052 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l27 level1 lfo16'><![if !supportLists]><span 4065 4053 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4066 4054 color:windowtext;text-decoration:none;text-underline:none'><span 4067 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4055 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4068 4056 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4069 "Times New Roman"'>You may deselect individual peaks from indexing by 4070 unchecking the corresponding ‘use’ box.<span class=MsoHyperlink><span 4071 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>4057 "Times New Roman"'>You may deselect individual peaks from indexing by unchecking 4058 the corresponding ‘use’ box.<span class=MsoHyperlink><span style='color:windowtext; 4059 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 4072 4060 4073 4061 <h4><a name="Cell_Indexing_Refine"></a><a name="Unit_Cells_List"></a><span … … 4088 4076 "Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span 4089 4077 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element: 4090 field-begin'></span><span style= "mso-spacerun:yes"> </span>REF Index_Peak_List4078 field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List 4091 4079 \h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml> 4092 4080 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data> … … 4094 4082 "Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span 4095 4083 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element: 4096 field-begin'></span><span style= "mso-spacerun:yes"> </span>REF Index_Peak_List4084 field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List 4097 4085 \h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml> 4098 4086 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data> … … 4100 4088 "Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span 4101 4089 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element: 4102 field-begin'></span><span style= "mso-spacerun:yes"> </span>REF Index_Peak_List4090 field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List 4103 4091 \h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml> 4104 4092 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data> … … 4106 4094 "Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span 4107 4095 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element: 4108 field-begin'></span><span style= "mso-spacerun:yes"> </span>REF Index_Peak_List4096 field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List 4109 4097 \h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml> 4110 4098 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data> … … 4112 4100 "Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span 4113 4101 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element: 4114 field-begin'></span><span style= "mso-spacerun:yes"> </span>REF Index_Peak_List4102 field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List 4115 4103 \h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml> 4116 4104 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data> … … 4118 4106 "Times New Roman"'><span style='mso-element:field-end'></span></span><![endif]--><!--[if supportFields]><span 4119 4107 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-element: 4120 field-begin'></span><span style= "mso-spacerun:yes"> </span>REF Index_Peak_List4108 field-begin'></span><span style='mso-spacerun:yes'> </span>REF Index_Peak_List 4121 4109 \h </span><![endif]--><span style='mso-fareast-font-family:"Times New Roman"'><!--[if gte mso 9]><xml> 4122 4110 <w:data>08D0C9EA79F9BACE118C8200AA004BA90B02000000080000001000000049006E006400650078005F005000650061006B005F004C006900730074000000</w:data> … … 4134 4122 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4135 4123 color:windowtext;text-decoration:none;text-underline:none'><span 4136 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4124 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4137 4125 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4138 4126 style='mso-fareast-font-family:"Times New Roman"'>Select <span class=SpellE>Bravais</span> … … 4146 4134 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4147 4135 color:windowtext;text-decoration:none;text-underline:none'><span 4148 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4136 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4149 4137 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4150 4138 style='mso-fareast-font-family:"Times New Roman"'>Max <span class=SpellE>Nc</span>/Nobs … … 4160 4148 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4161 4149 color:windowtext;text-decoration:none;text-underline:none'><span 4162 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 4150 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 4163 4151 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4164 4152 style='mso-fareast-font-family:"Times New Roman"'>Start Volume </span></b></span><span … … 4172 4160 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4173 4161 color:windowtext;text-decoration:none;text-underline:none'><span 4174 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 4162 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 4175 4163 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4176 "Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Cell 4177 Index/Refine’ </b>– <span class=MsoHyperlink><span style='color:windowtext; 4178 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>4164 "Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Cell Index/Refine’ 4165 </b>– <span class=MsoHyperlink><span style='color:windowtext;text-decoration: 4166 none;text-underline:none'><o:p></o:p></span></span></span></span></p> 4179 4167 4180 4168 <p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space: … … 4183 4171 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 4184 4172 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 4185 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b4173 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 4186 4174 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Index 4187 4175 Cell</span></b></span><span style='mso-bookmark:Reflection_List'><span … … 4204 4192 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 4205 4193 none;text-underline:none'><span style='mso-list:Ignore'>b.<span 4206 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b4194 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 4207 4195 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Copy 4208 4196 Cell</span></b></span><span style='mso-bookmark:Reflection_List'><span … … 4221 4209 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 4222 4210 none;text-underline:none'><span style='mso-list:Ignore'>c.<span 4223 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b4211 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 4224 4212 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine 4225 4213 cell</span></b></span><span style='mso-bookmark:Reflection_List'><span … … 4236 4224 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 4237 4225 none;text-underline:none'><span style='mso-list:Ignore'>d.<span 4238 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b4226 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 4239 4227 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Make 4240 4228 new phase</span></b></span><span style='mso-bookmark:Reflection_List'><span … … 4254 4242 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4255 4243 color:windowtext;text-decoration:none;text-underline:none'><span 4256 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 4244 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 4257 4245 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4258 4246 style='mso-fareast-font-family:"Times New Roman"'>Select another solution – </span></b></span><span … … 4267 4255 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4268 4256 color:windowtext;text-decoration:none;text-underline:none'><span 4269 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 4257 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 4270 4258 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4271 4259 style='mso-fareast-font-family:"Times New Roman"'>Select ‘keep’ –</span></b></span><span … … 4293 4281 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4294 4282 color:windowtext;text-decoration:none;text-underline:none'><span 4295 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4283 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4296 4284 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4297 4285 "Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Reflection … … 4303 4291 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4304 4292 color:windowtext;text-decoration:none;text-underline:none'><span 4305 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4293 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4306 4294 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4307 4295 "Times New Roman"'>Select phase – if there is more than one phase; you can … … 4320 4308 4321 4309 <p class=MsoNormal>This controls the display of the single crystal reflections 4322 on the plot. <span class=GramE>If available a green ring is shown for 4323 F-observed, a blue ring for F-calculated and a central disk for <span 4324 style='font-family:Calibri'>Δ</span>F (green for Fo>Fc and red for 4325 Fo<Fc).</span></p> 4310 on the plot. If available a green ring is shown for F-observed, a blue ring for 4311 F-calculated and a central disk for <span style='font-family:"Calibri","sans-serif"'>Δ</span>F 4312 (green for <span class=GramE>Fo></span>Fc and red for Fo<Fc).</p> 4326 4313 4327 4314 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5> … … 4329 4316 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span 4330 4317 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4331 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b4318 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4332 4319 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change 4333 4320 the scale</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 4336 4323 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span 4337 4324 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4338 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b4325 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4339 4326 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select 4340 4327 the zone</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 4343 4330 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span 4344 4331 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 4345 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b4332 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4346 4333 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select 4347 4334 plot type</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4348 4335 the choices are either F or F<sup>2</sup>, </span><span style='font-family: 4349 Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span4336 "Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>Δ</span><span 4350 4337 style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>/</span><span 4351 class=GramE><span style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>σ(</span></span><span 4352 style='font-family:Calibri;mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>)</span><span 4338 class=GramE><span style='font-family:"Calibri","sans-serif";mso-fareast-font-family: 4339 "Times New Roman"'>σ(</span></span><span style='font-family:"Calibri","sans-serif"; 4340 mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>)</span><span 4353 4341 style='mso-fareast-font-family:"Times New Roman"'>, </span><span 4354 style='font-family: Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span4342 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>Δ</span><span 4355 4343 style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>></span><span 4356 style='font-family: Calibri;mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span4344 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span 4357 4345 style='mso-fareast-font-family:"Times New Roman"'> or </span><span 4358 style='font-family: Calibri;mso-fareast-font-family:"Times New Roman"'>Δ</span><span4346 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>Δ</span><span 4359 4347 style='mso-fareast-font-family:"Times New Roman"'>F<sup>2</sup>>3</span><span 4360 style='font-family: Calibri;mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span4348 style='font-family:"Calibri","sans-serif";mso-fareast-font-family:"Times New Roman"'>σ(F<sup>2</sup>)</span><span 4361 4349 style='mso-fareast-font-family:"Times New Roman"'>.<o:p></o:p></span></p> 4362 4350 4363 4351 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span 4364 4352 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 4365 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b4353 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4366 4354 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select 4367 4355 layer </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– move … … 4449 4437 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4450 4438 color:windowtext;text-decoration:none;text-underline:none'><span 4451 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4439 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4452 4440 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4453 4441 "Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> – … … 4460 4448 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4461 4449 color:windowtext;text-decoration:none;text-underline:none'><span 4462 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4450 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4463 4451 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4464 4452 style='mso-fareast-font-family:"Times New Roman"'>Fourier maps</span></b><span … … 4472 4460 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4473 4461 color:windowtext;text-decoration:none;text-underline:none'><span 4474 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4462 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4475 4463 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4476 4464 style='mso-fareast-font-family:"Times New Roman"'>Search maps </span></b><span … … 4489 4477 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4490 4478 color:windowtext;text-decoration:none;text-underline:none'><span 4491 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4479 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4492 4480 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4493 4481 style='mso-fareast-font-family:"Times New Roman"'>Charge flipping </span></b><span … … 4512 4500 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4513 4501 color:windowtext;text-decoration:none;text-underline:none'><span 4514 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 4502 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 4515 4503 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4516 4504 style='mso-fareast-font-family:"Times New Roman"'>Clear map </span></b><span … … 4523 4511 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4524 4512 color:windowtext;text-decoration:none;text-underline:none'><span 4525 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4513 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4526 4514 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4527 4515 "Times New Roman"'>The items in the upper part of the General page that can be … … 4534 4522 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4535 4523 color:windowtext;text-decoration:none;text-underline:none'><span 4536 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4524 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4537 4525 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4538 4526 style='mso-fareast-font-family:"Times New Roman"'>Phase name</span></b><span … … 4545 4533 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4546 4534 color:windowtext;text-decoration:none;text-underline:none'><span 4547 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4535 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4548 4536 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4549 4537 style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span 4550 style='mso-fareast-font-family:"Times New Roman"'>this can only be set when there4551 are no atoms in the Atoms page for this phase. Select it when the phase is 4552 i nitialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>4538 style='mso-fareast-font-family:"Times New Roman"'>this can only be set when 4539 there are no atoms in the Atoms page for this phase. Select it when the phase 4540 is initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p> 4553 4541 4554 4542 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 4556 4544 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4557 4545 color:windowtext;text-decoration:none;text-underline:none'><span 4558 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4546 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4559 4547 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4560 4548 style='mso-fareast-font-family:"Times New Roman"'>Space group</span></b><span … … 4572 4560 auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span 4573 4561 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4574 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b4562 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4575 4563 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Refine 4576 4564 unit cell</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – … … 4578 4566 refinement. The actual parameters refined are the symmetry allowed terms (A<sub>0</sub>-A<sub>5</sub>) 4579 4567 in the expression</span><i style='mso-bidi-font-style:normal'><span 4580 style='font-family:"Cambria Math" ;mso-fareast-font-family:"Times New Roman"'><br>4568 style='font-family:"Cambria Math","serif";mso-fareast-font-family:"Times New Roman"'><br> 4581 4569 </span></i><!--[if gte msEquation 12]><m:oMathPara><m:oMath><m:sSup><m:sSupPr><span 4582 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4570 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4583 4571 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4584 4572 normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style: 4585 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4586 "Times New Roman"'><m:r> <span>d</m:r></span></span></i></m:e><m:sup><i4587 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4588 mso-fareast-font-family:"Times New Roman"'><m:r><span>*2</m:r></span></span></i></m:sup></m:sSup><i4589 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4590 mso-fareast-font-family:"Times New Roman"'><m:r> <span>=</m:r></span></span></i><m:sSub><m:sSubPr><span4591 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4573 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4574 "Times New Roman"'><m:r>d</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style: 4575 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4576 "Times New Roman"'><m:r>*2</m:r></span></i></m:sup></m:sSup><i 4577 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4578 mso-fareast-font-family:"Times New Roman"'><m:r>=</m:r></span></i><m:sSub><m:sSubPr><span 4579 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4592 4580 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4593 4581 normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style: 4594 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4595 "Times New Roman"'><m:r> <span>A</m:r></span></span></i></m:e><m:sub><i4596 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4597 mso-fareast-font-family:"Times New Roman"'><m:r><span>0</m:r></span></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span4598 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4582 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4583 "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style: 4584 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4585 "Times New Roman"'><m:r>0</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span 4586 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4599 4587 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4600 4588 normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style: 4601 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4602 "Times New Roman"'><m:r> <span>h</m:r></span></span></i></m:e><m:sup><i4603 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4604 mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup><i4605 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4606 mso-fareast-font-family:"Times New Roman"'><m:r> <span>+</m:r></span></span></i><m:sSub><m:sSubPr><span4607 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4589 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4590 "Times New Roman"'><m:r>h</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style: 4591 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4592 "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i 4593 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4594 mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span 4595 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4608 4596 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4609 4597 normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style: 4610 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4611 "Times New Roman"'><m:r> <span>A</m:r></span></span></i></m:e><m:sub><i4612 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4613 mso-fareast-font-family:"Times New Roman"'><m:r><span>1</m:r></span></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span4614 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4598 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4599 "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style: 4600 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4601 "Times New Roman"'><m:r>1</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span 4602 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4615 4603 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4616 4604 normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style: 4617 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4618 "Times New Roman"'><m:r> <span>k</m:r></span></span></i></m:e><m:sup><i4619 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4620 mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup><i4621 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4622 mso-fareast-font-family:"Times New Roman"'><m:r> <span>+</m:r></span></span></i><m:sSub><m:sSubPr><span4623 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4605 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4606 "Times New Roman"'><m:r>k</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style: 4607 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4608 "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i 4609 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4610 mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span 4611 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4624 4612 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4625 4613 normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style: 4626 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4627 "Times New Roman"'><m:r> <span>A</m:r></span></span></i></m:e><m:sub><i4628 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4629 mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span4630 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4614 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4615 "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style: 4616 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4617 "Times New Roman"'><m:r>2</m:r></span></i></m:sub></m:sSub><m:sSup><m:sSupPr><span 4618 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4631 4619 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4632 4620 normal'><m:ctrlPr></m:ctrlPr></span></m:sSupPr><m:e><i style='mso-bidi-font-style: 4633 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4634 "Times New Roman"'><m:r> <span>l</m:r></span></span></i></m:e><m:sup><i4635 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4636 mso-fareast-font-family:"Times New Roman"'><m:r><span>2</m:r></span></span></i></m:sup></m:sSup><i4637 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4638 mso-fareast-font-family:"Times New Roman"'><m:r> <span>+</m:r></span></span></i><m:sSub><m:sSubPr><span4639 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4621 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4622 "Times New Roman"'><m:r>l</m:r></span></i></m:e><m:sup><i style='mso-bidi-font-style: 4623 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4624 "Times New Roman"'><m:r>2</m:r></span></i></m:sup></m:sSup><i 4625 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4626 mso-fareast-font-family:"Times New Roman"'><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span 4627 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4640 4628 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4641 4629 normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style: 4642 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4643 "Times New Roman"'><m:r> <span>A</m:r></span></span></i></m:e><m:sub><i4644 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4645 mso-fareast-font-family:"Times New Roman"'><m:r><span>3</m:r></span></span></i></m:sub></m:sSub><i4646 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4647 mso-fareast-font-family:"Times New Roman"'><m:r> <span>h</m:r></span><m:r><span>k</m:r></span><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span4648 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4630 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4631 "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style: 4632 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4633 "Times New Roman"'><m:r>3</m:r></span></i></m:sub></m:sSub><i 4634 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4635 mso-fareast-font-family:"Times New Roman"'><m:r>h</m:r><m:r>k</m:r><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span 4636 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4649 4637 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4650 4638 normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style: 4651 normal'><span style='font-family:"Cambria Math" ;mso-fareast-font-family:4652 "Times New Roman"'><m:r> <span>A</m:r></span></span></i></m:e><m:sub><i4653 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math";4654 mso-fareast-font-family:"Times New Roman"'><m:r><span>4</m:r></span></span></i></m:sub></m:sSub><i4655 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4656 mso-fareast-font-family:"Times New Roman"'><m:r> <span>h</m:r></span><m:r><span>l</m:r></span><m:r><span>+</m:r></span></span></i><m:sSub><m:sSubPr><span4657 style='font-family:"Cambria Math" ;mso-ascii-font-family:"Cambria Math";4639 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4640 "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style: 4641 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4642 "Times New Roman"'><m:r>4</m:r></span></i></m:sub></m:sSub><i 4643 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4644 mso-fareast-font-family:"Times New Roman"'><m:r>h</m:r><m:r>l</m:r><m:r>+</m:r></span></i><m:sSub><m:sSubPr><span 4645 style='font-family:"Cambria Math","serif";mso-ascii-font-family:"Cambria Math"; 4658 4646 mso-hansi-font-family:"Cambria Math";font-style:italic;mso-bidi-font-style: 4659 4647 normal'><m:ctrlPr></m:ctrlPr></span></m:sSubPr><m:e><i style='mso-bidi-font-style: 4660 normal'><span style='font-family:"Cambria Math";mso-fareast-font-family: 4661 "Times New Roman"'><m:r><span>A</m:r></span></span></i></m:e><m:sub><i 4662 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math"; 4663 mso-fareast-font-family:"Times New Roman"'><m:r><span>5</m:r></span></span></i></m:sub></m:sSub><i 4664 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math"; 4665 mso-fareast-font-family:"Times New Roman"'><m:r><span>kl</m:r></span></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span 4666 style='font-size:12.0pt;font-family:"Times New Roman";mso-fareast-font-family: 4667 "ＭＳ 明朝";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 4668 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><img width=254 height=16 4669 id="_x0000_i1025" src="gsasII_files/image002.png"></span><![endif]></p> 4648 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4649 "Times New Roman"'><m:r>A</m:r></span></i></m:e><m:sub><i style='mso-bidi-font-style: 4650 normal'><span style='font-family:"Cambria Math","serif";mso-fareast-font-family: 4651 "Times New Roman"'><m:r>5</m:r></span></i></m:sub></m:sSub><i 4652 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4653 mso-fareast-font-family:"Times New Roman"'><m:r>k��</m:r></span></i></m:oMath></m:oMathPara><![endif]--><![if !msEquation]><span 4654 style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family: 4655 "Times New Roman";mso-fareast-theme-font:minor-fareast;mso-ansi-language:EN-US; 4656 mso-fareast-language:EN-US;mso-bidi-language:AR-SA'><!--[if gte vml 1]><v:shape 4657 id="_x0000_i1025" type="#_x0000_t75" style='width:251.25pt;height:14.25pt'> 4658 <v:imagedata src="gsasII_files/image003.png" o:title="" chromakey="white"/> 4659 </v:shape><![endif]--><![if !vml]><img width=335 height=19 4660 src="gsasII_files/image004.png" v:shapes="_x0000_i1025"><![endif]></span><![endif]></p> 4670 4661 4671 4662 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 4673 4664 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4674 4665 color:windowtext;text-decoration:none;text-underline:none'><span 4675 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 4666 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 4676 4667 </span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 4677 4668 normal'><span style='mso-fareast-font-family:"Times New Roman"'>a</span></b></span><b … … 4679 4670 b, c, alpha, beta, gamma</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 4680 4671 – lattice parameters; only those permitted by the space group are shown. The <span 4681 class=GramE>volume<span style= "mso-spacerun:yes"> </span>is</span> computed4672 class=GramE>volume<span style='mso-spacerun:yes'> </span>is</span> computed 4682 4673 from the values entered.</span><span class=MsoHyperlink><span style='color: 4683 4674 windowtext'><o:p></o:p></span></span></p> … … 4686 4677 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4687 4678 color:windowtext;text-decoration:none;text-underline:none'><span 4688 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 4679 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 4689 4680 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4690 4681 "Times New Roman"'>If there are entries in the Atoms page then the Elements … … 4698 4689 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4699 4690 color:windowtext;text-decoration:none;text-underline:none'><span 4700 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 4691 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 4701 4692 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4702 4693 "Times New Roman"'>Next are the Pawley controls.<span class=MsoHyperlink><span … … 4707 4698 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4708 4699 color:windowtext;text-decoration:none;text-underline:none'><span 4709 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4700 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4710 4701 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4711 4702 style='mso-fareast-font-family:"Times New Roman"'>Do Pawley refinement?</span></b><span … … 4722 4713 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4723 4714 color:windowtext;text-decoration:none;text-underline:none'><span 4724 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4715 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4725 4716 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4726 4717 style='mso-fareast-font-family:"Times New Roman"'>Pawley <span class=SpellE>dmin</span></span></b><span … … 4735 4726 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4736 4727 color:windowtext;text-decoration:none;text-underline:none'><span 4737 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4728 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4738 4729 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4739 4730 style='mso-fareast-font-family:"Times New Roman"'>Pawley neg. wt.</span></b><span … … 4747 4738 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4748 4739 color:windowtext;text-decoration:none;text-underline:none'><span 4749 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 4740 style='mso-list:Ignore'>5.<span style='font:7.0pt "Times New Roman"'> 4750 4741 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4751 4742 "Times New Roman"'>Fourier map controls are shown next on the General page. A … … 4759 4750 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4760 4751 color:windowtext;text-decoration:none;text-underline:none'><span 4761 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 4752 style='mso-list:Ignore'>6.<span style='font:7.0pt "Times New Roman"'> 4762 4753 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 4763 4754 "Times New Roman"'>Charge flip controls are below the Fourier map controls.<span … … 4769 4760 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4770 4761 color:windowtext;text-decoration:none;text-underline:none'><span 4771 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4762 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4772 4763 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4773 4764 style='mso-fareast-font-family:"Times New Roman"'>Reflection set from</span></b><span … … 4782 4773 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4783 4774 color:windowtext;text-decoration:none;text-underline:none'><span 4784 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4775 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4785 4776 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4786 4777 style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span 4787 style='mso-fareast-font-family:"Times New Roman"'>– This is an element form 4788 factorchosen to normalize the structure factors before charge flipping. <b4778 style='mso-fareast-font-family:"Times New Roman"'>– This is an element form factor 4779 chosen to normalize the structure factors before charge flipping. <b 4789 4780 style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from 4790 4781 the lower right of the Periodic Table display shown when this is selected.<span … … 4796 4787 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4797 4788 color:windowtext;text-decoration:none;text-underline:none'><span 4798 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4789 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4799 4790 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4800 4791 style='mso-fareast-font-family:"Times New Roman"'>Resolution </span></b><span … … 4808 4799 auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span 4809 4800 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4810 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4801 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4811 4802 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 4812 "Times New Roman"'>k</span></b></span><b style='mso-bidi-font-weight:normal'><span 4813 style='mso-fareast-font-family:"Times New Roman"'>-Factor</span></b><span 4814 style='mso-fareast-font-family:"Times New Roman"'> – This is the threshold on 4815 the density map, all densities below this are charge flipped.</span></p> 4803 "Times New Roman"'>k-Factor</span></b></span><span style='mso-fareast-font-family: 4804 "Times New Roman"'> – This is the threshold on the density map, all densities 4805 below this are charge flipped.</span></p> 4816 4806 4817 4807 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4818 4808 auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span 4819 4809 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 4820 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4810 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4821 4811 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 4822 "Times New Roman"'>k</span></b></span><b style='mso-bidi-font-weight:normal'><span 4823 style='mso-fareast-font-family:"Times New Roman"'>-Max</span></b><span 4824 style='mso-fareast-font-family:"Times New Roman"'> – This is an upper threshold 4825 on the density may; all densities above this are charge flipped. In this way 4826 the “uranium solution” problem is avoided. Use k-Max = 10-12 for equal atom 4827 problems and larger for heavy atom ones.<o:p></o:p></span></p> 4812 "Times New Roman"'>k-Max</span></b></span><span style='mso-fareast-font-family: 4813 "Times New Roman"'> – This is an upper threshold on the density may; all 4814 densities above this are charge flipped. In this way the “uranium solution” 4815 problem is avoided. Use k-Max = 10-12 for equal atom problems and larger for 4816 heavy atom ones.<o:p></o:p></span></p> 4828 4817 4829 4818 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 level1 lfo20'><![if !supportLists]><span 4830 4819 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span 4831 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span4832 style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated 4833 Annealing controls are at the bottom of the window. (Future capability & 4834 underdevelopment).<o:p></o:p></span></p>4820 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4821 style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated Annealing 4822 controls are at the bottom of the window. (Future capability & under 4823 development).<o:p></o:p></span></p> 4835 4824 4836 4825 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4837 4826 auto;text-indent:-.25in;mso-list:l1 level2 lfo20'><![if !supportLists]><span 4838 4827 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4839 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b4828 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4840 4829 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Reflection 4841 4830 set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4842 4831 This is the source of structure factors to be used in a charge flip 4843 calculation. These may be either a single crystal data set, or structure 4844 factorsextracted from a powder pattern via a Pawley refinement or a Rietveld4832 calculation. These may be either a single crystal data set, or structure factors 4833 extracted from a powder pattern via a Pawley refinement or a Rietveld 4845 4834 refinement.<o:p></o:p></span></p> 4846 4835 … … 4849 4838 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4850 4839 color:windowtext;text-decoration:none;text-underline:none'><span 4851 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4840 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4852 4841 </span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 4853 normal'><span style='mso-fareast-font-family:"Times New Roman"'>d </span></b></span><b4854 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'> -min4842 normal'><span style='mso-fareast-font-family:"Times New Roman"'>d-min</span></b></span><b 4843 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'> 4855 4844 </span></b><span style='mso-fareast-font-family:"Times New Roman"'>- This 4856 4845 restricts the set of reflections to be used in the MC/SA run.</span><span … … 4862 4851 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4863 4852 color:windowtext;text-decoration:none;text-underline:none'><span 4864 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4853 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4865 4854 </span></span></span></span><![endif]><span class=MsoHyperlink><b 4866 4855 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"; … … 4874 4863 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4875 4864 color:windowtext;text-decoration:none;text-underline:none'><span 4876 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 4865 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 4877 4866 </span></span></span></span><![endif]><span class=MsoHyperlink><b 4878 4867 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"; … … 4887 4876 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4888 4877 color:windowtext;text-decoration:none;text-underline:none'><span 4889 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 4878 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 4890 4879 </span></span></span></span><![endif]><span class=MsoHyperlink><b 4891 4880 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"; … … 4899 4888 4900 4889 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?</span><i 4901 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math" ;4890 style='mso-bidi-font-style:normal'><span style='font-family:"Cambria Math","serif"; 4902 4891 mso-fareast-font-family:"Times New Roman"'><br style='mso-special-character: 4903 4892 line-break'> … … 4907 4896 4908 4897 <h4><a name=Atoms></a><u>Atoms</u><span class=MsoHyperlink><span 4909 style='font-size:12.0pt;font-family:"Times New Roman" ;mso-fareast-font-family:4898 style='font-size:12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family: 4910 4899 "Times New Roman";color:#4F4FFF;font-style:normal;text-decoration:none; 4911 4900 text-underline:none'><o:p></o:p></span></span></h4> … … 4923 4912 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4924 4913 color:windowtext;text-decoration:none;text-underline:none'><span 4925 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4914 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 4926 4915 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Atom</b><b 4927 4916 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'> … … 4935 4924 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4936 4925 color:windowtext;text-decoration:none;text-underline:none'><span 4937 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4926 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 4938 4927 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4939 4928 style='mso-fareast-font-family:"Times New Roman"'>Left Mouse Button (LMB)</span></b><span … … 4946 4935 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4947 4936 color:windowtext;text-decoration:none;text-underline:none'><span 4948 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4937 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 4949 4938 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4950 4939 style='mso-fareast-font-family:"Times New Roman"'>Shift LMB</span></b><span 4951 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects 4952 a ll atoms from last selection to the selected row (or top is none previously4940 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects all 4941 atoms from last selection to the selected row (or top is none previously 4953 4942 selected).<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 4954 4943 none;text-underline:none'><o:p></o:p></span></span></span></p> … … 4958 4947 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4959 4948 color:windowtext;text-decoration:none;text-underline:none'><span 4960 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4949 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 4961 4950 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4962 4951 style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span … … 4969 4958 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4970 4959 color:windowtext;text-decoration:none;text-underline:none'><span 4971 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 4960 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 4972 4961 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4973 4962 style='mso-fareast-font-family:"Times New Roman"'>Alt LMB</span></b><span 4974 4963 style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects 4975 that atom for moving; the status line at bottom of window will show name of 4976 atomselected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to4964 that atom for moving; the status line at bottom of window will show name of atom 4965 selected. Use <b style='mso-bidi-font-weight:normal'>Alt LMB</b> again to 4977 4966 select a target row for this atom; insertion will be before this row and the 4978 4967 table will be updated to show the change. NB: the <b style='mso-bidi-font-weight: … … 4984 4973 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4985 4974 color:windowtext;text-decoration:none;text-underline:none'><span 4986 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4975 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 4987 4976 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double 4988 4977 left click a Type column heading</b>: a dialog box is shown that allows you to … … 4994 4983 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 4995 4984 color:windowtext;text-decoration:none;text-underline:none'><span 4996 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 4985 style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 4997 4986 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double 4998 4987 click a refine or I/A column heading</b><span style='mso-fareast-font-family: … … 5004 4993 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5005 4994 color:windowtext;text-decoration:none;text-underline:none'><span 5006 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 4995 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 5007 4996 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 5008 4997 style='mso-fareast-font-family:"Times New Roman"'>Atom data item editing tools</span></b><span 5009 style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by 5010 themouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b4998 style='mso-fareast-font-family:"Times New Roman"'> – These are controlled by the 4999 mouse (<b style='mso-bidi-font-weight:normal'>Alt</b> ignored, <b 5011 5000 style='mso-bidi-font-weight:normal'>Shift</b> & <b style='mso-bidi-font-weight: 5012 5001 normal'>Ctrl</b> allow selection of multiple cells but no use is made of them). 5013 An individual data item can be cup/pasted anywhere including from/to another document.5014 Bad entries are rejected. If any entry is changed, press <b style='mso-bidi-font-weight: 5015 normal'>Enter</b> key or select another atom entry to apply the change.<span 5016 class=MsoHyperlink><span style='color:windowtext;text-decoration:none;5017 text- underline:none'><o:p></o:p></span></span></span></p>5002 An individual data item can be cup/pasted anywhere including from/to another 5003 document. Bad entries are rejected. If any entry is changed, press <b 5004 style='mso-bidi-font-weight:normal'>Enter</b> key or select another atom entry 5005 to apply the change.<span class=MsoHyperlink><span style='color:windowtext; 5006 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5018 5007 5019 5008 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 5021 5010 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5022 5011 color:windowtext;text-decoration:none;text-underline:none'><span 5023 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5012 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5024 5013 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 5025 5014 style='mso-fareast-font-family:"Times New Roman"'>Name</span></b><span … … 5032 5021 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5033 5022 color:windowtext;text-decoration:none;text-underline:none'><span 5034 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5023 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5035 5024 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 5036 5025 style='mso-fareast-font-family:"Times New Roman"'>Type</span></b><span … … 5044 5033 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5045 5034 color:windowtext;text-decoration:none;text-underline:none'><span 5046 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5035 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5047 5036 </span></span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5048 5037 normal'><span style='mso-fareast-font-family:"Times New Roman"'>refine</span></b></span><span 5049 style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of 5050 allowed refinement flag choices to be shown; select one (top entry is blank for 5051 no refinement).<span class=MsoHyperlink><span style='color:windowtext; 5052 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>5038 style='mso-fareast-font-family:"Times New Roman"'> – shows a pulldown of allowed 5039 refinement flag choices to be shown; select one (top entry is blank for no 5040 refinement).<span class=MsoHyperlink><span style='color:windowtext;text-decoration: 5041 none;text-underline:none'><o:p></o:p></span></span></span></p> 5053 5042 5054 5043 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 5056 5045 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5057 5046 color:windowtext;text-decoration:none;text-underline:none'><span 5058 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 5047 style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 5059 5048 </span></span></span></span><![endif]><span class=SpellE><span class=GramE><b 5060 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x </span></b></span><b5061 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'> ,y,z</span></b></span><span5049 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>x,</span></b></span><b 5050 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>y,z</span></b></span><span 5062 5051 style='mso-fareast-font-family:"Times New Roman"'> – change atom coordinate. 5063 5052 Fractions (e.g. 1/3, 1/4) are allowed.<span class=MsoHyperlink><span … … 5068 5057 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5069 5058 color:windowtext;text-decoration:none;text-underline:none'><span 5070 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 5059 style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 5071 5060 </span></span></span></span><![endif]><span class=SpellE><span class=GramE><b 5072 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,Uiso,Uij</span></b></span></span><span 5061 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>frac,</span></b></span><b 5062 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Uiso,Uij</span></b></span><span 5073 5063 style='mso-fareast-font-family:"Times New Roman"'> – change these values; 5074 5064 numeric entry only.<span class=MsoHyperlink><span style='color:windowtext; … … 5079 5069 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5080 5070 color:windowtext;text-decoration:none;text-underline:none'><span 5081 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5071 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5082 5072 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 5083 5073 style='mso-fareast-font-family:"Times New Roman"'>I/A</span></b><span … … 5094 5084 name=Texture></a><a name="Draw_Options"></a><![if !supportLists]><span 5095 5085 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 5096 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu5086 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 5097 5087 ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows 5098 5088 operations that can be performed on your selected atoms. You must select one or … … 5102 5092 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5103 5093 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 5104 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5094 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5105 5095 style='mso-bidi-font-weight:normal'>Append atom</b> – add an H atom (name= Unk) 5106 5096 at 0,0,0 to the end of the atom table, it is also drawn as an H atom in the … … 5110 5100 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5111 5101 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 5112 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5102 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5113 5103 style='mso-bidi-font-weight:normal'>Append view point</b> – add an H atom 5114 5104 (name= Unk) to the end of the atom table with coordinates matching the location … … 5118 5108 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5119 5109 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 5120 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5110 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5121 5111 style='mso-bidi-font-weight:normal'>Insert atom</b> – insert an H atom (name= 5122 5112 Unk) at 0,0,0 before the selected atom, it is also drawn as an H atom in the … … 5126 5116 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5127 5117 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 5128 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5118 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5129 5119 style='mso-bidi-font-weight:normal'>Insert view point</b> – insert an H atom 5130 5120 (name= Unk) before the selected atom with coordinates matching the location of … … 5134 5124 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5135 5125 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 5136 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5126 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5137 5127 style='mso-bidi-font-weight:normal'>Delete atom</b> – selected atoms will be 5138 deleted from the atom <span class=GramE>list,</span> they should also vanish from5139 the structure drawing.</p>5128 deleted from the atom <span class=GramE>list,</span> they should also vanish 5129 from the structure drawing.</p> 5140 5130 5141 5131 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5142 5132 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5143 5133 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 5144 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5134 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5145 5135 style='mso-bidi-font-weight:normal'>Set atom refinement flags</b> – A popup 5146 5136 dialog box appears; select refinement flags to apply to all selected atoms.</p> … … 5149 5139 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5150 5140 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 5151 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5141 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5152 5142 style='mso-bidi-font-weight:normal'>Modify atom parameters</b> – A popup dialog 5153 box appears with a list of atom parameter names; select one to apply to all atoms.5154 <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected atoms 5155 a ccording to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup> atom5156 in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will give 5157 periodic table popup; selected element valence will be used for all selected 5158 atoms and atoms names will be changed. <b style='mso-bidi-font-weight:normal'>I/A</b> 5159 will give popup with choices to be used for all selected atoms. <b 5160 style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to be 5161 applied to the parameter for all selected atoms. <span class=SpellE><b5143 box appears with a list of atom parameter names; select one to apply to all 5144 atoms. <b style='mso-bidi-font-weight:normal'>Name</b> will rename selected 5145 atoms according to position in table (e.g. Na(1) for Na atom as 1<sup>st</sup> 5146 atom in list in row ‘0’). <b style='mso-bidi-font-weight:normal'>Type</b> will 5147 give periodic table popup; selected element valence will be used for all 5148 selected atoms and atoms names will be changed. <b style='mso-bidi-font-weight: 5149 normal'>I/A</b> will give popup with choices to be used for all selected atoms. 5150 <b style='mso-bidi-font-weight:normal'>x,y,z</b> will give popup for shift to 5151 be applied to the parameter for all selected atoms. <span class=SpellE><b 5162 5152 style='mso-bidi-font-weight:normal'>Uiso</b></span> and <span class=SpellE><b 5163 5153 style='mso-bidi-font-weight:normal'>frac</b></span> will give popup for new … … 5167 5157 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5168 5158 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 5169 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5159 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5170 5160 style='mso-bidi-font-weight:normal'>Transform atoms</b> – A popup dialog box 5171 5161 appears; select space group operator/unit cell translation to apply to the … … 5176 5166 auto;text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5177 5167 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span 5178 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5179 style='mso-bidi-font-weight:normal'>Reload draw atoms</b> – </p> 5168 style='font:7.0pt "Times New Roman"'> 5169 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Reload 5170 draw atoms</b> – </p> 5180 5171 5181 5172 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo21'><![if !supportLists]><span 5182 5173 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 5183 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu<b5174 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu<b 5184 5175 style='mso-bidi-font-weight:normal'> ‘Compute’ – </b></p> 5185 5176 … … 5187 5178 text-indent:-.25in;mso-list:l3 level2 lfo21'><![if !supportLists]><span 5188 5179 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 5189 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5180 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5190 5181 style='mso-bidi-font-weight:normal'>Distances & Angles – </b>compute 5191 5182 distances and angles with esds (if possible) for selected atoms. A popup dialog … … 5215 5206 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span 5216 5207 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5217 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5218 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select individual5219 atoms by a left click of the mouse when pointed at the left most column (atom 5220 numbers) of the atom display; hold down the Ctrl key to add to your selection; 5221 a previously selected atom will be deselected; hold down Shift key to select5222 from last in list selected to current selection. A selected atom will be 5223 highlighted (in grey) and the atoms will be shown in green on the plot.5208 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5209 style='mso-bidi-font-weight:normal'>Atom Selection from table</b>: select 5210 individual atoms by a left click of the mouse when pointed at the left most 5211 column (atom numbers) of the atom display; hold down the Ctrl key to add to 5212 your selection; a previously selected atom will be deselected; hold down Shift 5213 key to select from last in list selected to current selection. A selected atom 5214 will be highlighted (in grey) and the atoms will be shown in green on the plot. 5224 5215 Selection without the Ctrl key will clear previous selections. A double left 5225 5216 click in the (empty) upper left box will select or deselect all atoms.</p> … … 5227 5218 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span 5228 5219 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 5229 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5220 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5230 5221 style='mso-bidi-font-weight:normal'>Atom Selection from plot</b>: select an 5231 5222 atom by a left click of the mouse while holding down the Shift key and pointed 5232 at the center of the displayed atom, it will turn green if successful and the corresponding 5233 entry in the table will be highlighted (in grey); any previous selections will 5234 be cleared. To add to .your selection use the right mouse button (Shift down); 5235 if a previously selection is reselected it is removed from the selection list. <b 5236 style='mso-bidi-font-weight:normal'>NB</b>: beware of atoms that are hiding 5237 behind the one you are trying to select, they may be selected inadvertently. 5238 You can rotate the structure anytime during the selection process.</p> 5223 at the center of the displayed atom, it will turn green if successful and the 5224 corresponding entry in the table will be highlighted (in grey); any previous 5225 selections will be cleared. To add to .your selection use the right mouse 5226 button (Shift down); if a previously selection is reselected it is removed from 5227 the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of 5228 atoms that are hiding behind the one you are trying to select, they may be 5229 selected inadvertently. You can rotate the structure anytime during the selection 5230 process.</p> 5239 5231 5240 5232 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span 5241 5233 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 5242 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5234 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5243 5235 style='mso-bidi-font-weight:normal'>Double left click a Name, Type and Sym Op 5244 5236 column heading</b>: a dialog box is shown that allows you to select all atoms … … 5248 5240 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span 5249 5241 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 5250 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5242 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5251 5243 style='mso-bidi-font-weight:normal'>Double left click a Style, Label or Color 5252 5244 column</b>: a dialog box is shown that allows you to select a rendering option … … 5260 5252 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span 5261 5253 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 5262 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu5254 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 5263 5255 ‘<b style='mso-bidi-font-weight:normal'>Edit’ - </b>The edit menu shows 5264 5256 operations that can be performed on your selected atoms. You must select one or … … 5268 5260 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5269 5261 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 5270 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5262 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5271 5263 style='mso-bidi-font-weight:normal'>Atom style</b> – select the rendering style 5272 5264 for the selected atoms</p> … … 5275 5267 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5276 5268 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 5277 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5269 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5278 5270 style='mso-bidi-font-weight:normal'>Atom label</b> – select the item to be 5279 5271 shown as a label for each atom in selection. The choices are: none, type, name … … 5283 5275 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5284 5276 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 5285 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5277 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5286 5278 style='mso-bidi-font-weight:normal'>Atom color</b> – select the color for the 5287 5279 atom; a color choice dialog is displayed that covers the entire color spectrum. … … 5292 5284 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5293 5285 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 5294 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5286 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5295 5287 style='mso-bidi-font-weight:normal'>Reset atom colors</b> – return the atom 5296 5288 color back to their defaults for the selected atoms.</p> … … 5299 5291 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5300 5292 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 5301 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5293 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5302 5294 style='mso-bidi-font-weight:normal'>View point</b> – position the plot view 5303 5295 point to the first atom in the selection.</p> … … 5306 5298 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5307 5299 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 5308 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5300 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5309 5301 style='mso-bidi-font-weight:normal'>Add atoms</b> – using the selected atoms, 5310 5302 new ones are added to the bottom of the list after applying your choice of … … 5316 5308 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5317 5309 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span 5318 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5310 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5319 5311 style='mso-bidi-font-weight:normal'>Transform atoms</b> – apply a symmetry 5320 5312 operator and unit cell translation to the set of selected atoms; they will be … … 5325 5317 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5326 5318 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span 5327 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5319 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5328 5320 style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms 5329 5321 currently in the draw atom table, find all atoms that belong in the … … 5334 5326 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5335 5327 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>i.<span 5336 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5337 style='mso-bidi-font-weight:normal'>Fill unit cell</b> - using the atoms 5338 c urrently selected from the draw atom table, find all atoms that fall inside or5339 on the edge/surface/corners of the unit cell. This operation is frequently 5340 performed before Fill CN-sphere.</p>5328 style='font:7.0pt "Times New Roman"'> 5329 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Fill unit 5330 cell</b> - using the atoms currently selected from the draw atom table, find 5331 all atoms that fall inside or on the edge/surface/corners of the unit cell. 5332 This operation is frequently performed before Fill CN-sphere.</p> 5341 5333 5342 5334 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5343 5335 auto;text-indent:-.25in;mso-list:l17 level1 lfo23'><![if !supportLists]><span 5344 5336 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>j.<span 5345 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5346 style='mso-bidi-font-weight:normal'>Delete atoms</b> – clear the entire draw 5347 atom table; it is then refilled from the Atoms table. You should do this 5348 operation after any changes in the Atoms table, e.g. by a structure refinement.</p> 5337 style='font:7.0pt "Times New Roman"'> 5338 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete 5339 atoms</b> – clear the entire draw atom table; it is then refilled from the 5340 Atoms table. You should do this operation after any changes in the Atoms table, 5341 e.g. by a structure refinement.</p> 5349 5342 5350 5343 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span 5351 5344 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>6.<span 5352 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu5345 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu 5353 5346 ‘<b style='mso-bidi-font-weight:normal'>Compute’</b> - The compute menu gives a 5354 5347 choice of geometric calculations to be performed with the selected atoms. You … … 5359 5352 auto;text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span 5360 5353 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 5361 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5354 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5362 5355 style='mso-bidi-font-weight:normal'>View pt. dist.</b> - this calculates 5363 5356 distance from view point to all selected draw atoms; result is given on the … … 5367 5360 auto;text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span 5368 5361 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 5369 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5362 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5370 5363 style='mso-bidi-font-weight:normal'>Dist. Ang.</b> <b style='mso-bidi-font-weight: 5371 5364 normal'>Tors. </b>– when 2-4 atoms are selected, a distance, angle or torsion … … 5380 5373 text-indent:-.25in;mso-list:l13 level2 lfo22;tab-stops:list 1.0in'><![if !supportLists]><span 5381 5374 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 5382 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b5375 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 5383 5376 style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are 5384 5377 selected, a best plane is determined for them. The result is shown on the 5385 console window; it may be cut & pasted to another application (e.g. 5386 Microsoft Word). Shown are the atom coordinates transformed to Cartesian best 5387 plane coordinates where the largest range is over the X-axis and the smallest 5388 is over the Z-axis with the origin at the unweighted center of the selection. 5389 Root mean square displacements along each axis for the best plane are also 5390 listed. TheZ-axis RMS value indicates the flatness of the proposed plane. <b5378 console window; it may be cut & pasted to another application (e.g. Microsoft 5379 Word). Shown are the atom coordinates transformed to Cartesian best plane 5380 coordinates where the largest range is over the X-axis and the smallest is over 5381 the Z-axis with the origin at the unweighted center of the selection. Root mean 5382 square displacements along each axis for the best plane are also listed. The 5383 Z-axis RMS value indicates the flatness of the proposed plane. <b 5391 5384 style='mso-bidi-font-weight:normal'>NB</b>: if you select (e.g. all) atoms then 5392 5385 Best plane will give Cartesian coordinates for these atoms with respect to a … … 5407 5400 100.0%'><span style='color:black;mso-style-textfill-fill-color:black; 5408 5401 mso-style-textfill-fill-alpha:100.0%'><span 5409 style="mso-spacerun:yes"> </span>REF _Ref35<span style='color:black;mso-style-textfill-fill-color: 5410 black;mso-style-textfill-fill-alpha:100.0%'>5170529 \h </span></span></span><span 5402 style='mso-spacerun:yes'> </span>REF _Ref355170529 \h </span></span><span 5411 5403 style='color:black;mso-style-textfill-fill-color:black;mso-style-textfill-fill-alpha: 5412 5404 100.0%'><span style='mso-element:field-separator'></span></span><![endif]--><span … … 5430 5422 <h4><span style='mso-bookmark:Pawley'>Map peaks</span></h4> 5431 5423 5432 <p class=MsoNormal><span style='mso-bookmark:Pawley'>This gives the list 5433 (magnitude, x y & z) of all peaks found within the unit cell from the last Fourier/charge 5434 flip map search sorted in order of decreasing peak magnitude. The crystal 5435 structure plot shows each peak position as a white to dark gray cross; the 5436 shade is determined from the magnitude for the peak relative to the maximum 5437 peak magnitude.</span></p>5424 <p class=MsoNormal><span style='mso-bookmark:Pawley'>This gives the list (magnitude, 5425 x y & z) of all peaks found within the unit cell from the last 5426 Fourier/charge flip map search sorted in order of decreasing peak magnitude. 5427 The crystal structure plot shows each peak position as a white to dark gray 5428 cross; the shade is determined from the magnitude for the peak relative to the 5429 maximum peak magnitude.</span></p> 5438 5430 5439 5431 <h5><span style='mso-bookmark:Pawley'>What can I do here?</span></h5> … … 5441 5433 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span 5442 5434 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5443 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 5435 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 5444 5436 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Peak 5445 5437 Selection from table</b>: select individual atoms by a left click of the mouse … … 5454 5446 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span 5455 5447 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5456 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5448 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5457 5449 </span></span></span><![endif]>Select the <b style='mso-bidi-font-weight:normal'>mag</b> 5458 5450 column – the entries will be sorted with the largest at the top.</span></p> … … 5460 5452 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span 5461 5453 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5462 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 5454 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 5463 5455 </span></span></span><![endif]>Select the <span class=SpellE><b 5464 5456 style='mso-bidi-font-weight:normal'>dzero</b></span> column – the entries will … … 5467 5459 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l28 level1 lfo24'><span 5468 5460 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5469 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 5461 "Times New Roman"'><span style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'> 5470 5462 </span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Map 5471 peaks’ </b><span style= "mso-spacerun:yes"> </span>–</span></p>5463 peaks’ </b><span style='mso-spacerun:yes'> </span>–</span></p> 5472 5464 5473 5465 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5474 5466 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5475 5467 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5476 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5468 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5477 5469 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Move 5478 5470 peaks</b> – this copies selected peaks to the </span><a href="gsasII.html"><span … … 5492 5484 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5493 5485 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5494 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5486 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5495 5487 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View 5496 5488 point </b>– this positions the view point (large 3D RGB cross) at the 1<sup>st</sup> … … 5500 5492 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5501 5493 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5502 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5494 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5503 5495 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>View pt</b>. 5504 5496 <b style='mso-bidi-font-weight:normal'>dist</b>. – this calculates distance … … 5508 5500 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5509 5501 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5510 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 5502 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 5511 5503 </span></span></span><![endif]><span class=SpellE><b style='mso-bidi-font-weight: 5512 5504 normal'>Calc</b></span><b style='mso-bidi-font-weight:normal'> <span … … 5519 5511 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5520 5512 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5521 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 5513 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 5522 5514 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Equivalent 5523 5515 peaks </b>– this selects all peaks related to selection by space group … … 5527 5519 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5528 5520 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5529 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5521 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5530 5522 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Unique 5531 5523 peaks </b>– this selects only the unique peak positions amongst those selected.</span></p> … … 5534 5526 auto;text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5535 5527 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5536 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'> 5528 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'> 5537 5529 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Delete 5538 5530 peaks </b>– this deletes selected peaks. The shading on the remaining peaks is … … 5542 5534 text-indent:-.25in;mso-list:l28 level2 lfo24;tab-stops:list 1.0in'><span 5543 5535 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5544 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'> 5536 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'> 5545 5537 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Clear 5546 5538 peaks </b>– this deletes all the peaks in the map peak list; they are also … … 5560 5552 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span 5561 5553 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5562 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 5554 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 5563 5555 </span></span></span><![endif]>Menu <b style='mso-bidi-font-weight:normal'>‘Operations’</b> 5564 5556 –</span></p> … … 5567 5559 auto;text-indent:-.25in;mso-list:l15 level2 lfo26'><span style='mso-bookmark: 5568 5560 Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 5569 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5561 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5570 5562 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley 5571 5563 create</b> – this creates a new set of Pawley reflections, over writing any … … 5578 5570 auto;text-indent:-.25in;mso-list:l15 level2 lfo26'><span style='mso-bookmark: 5579 5571 Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 5580 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5572 style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5581 5573 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley 5582 5574 estimate</b> – this attempts an estimate of <span class=GramE>Fsq(</span>hkl) … … 5589 5581 auto;text-indent:-.25in;mso-list:l15 level2 lfo26'><span style='mso-bookmark: 5590 5582 Pawley'><![if !supportLists]><span style='mso-fareast-font-family:"Times New Roman"'><span 5591 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5583 style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5592 5584 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Pawley 5593 5585 delete </b>– this clears the set of Pawley reflections.</span></p> … … 5595 5587 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span 5596 5588 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5597 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5589 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5598 5590 </span></span></span><![endif]>You can change the refine flags either by 5599 5591 clicking on the box or by selecting one and then selecting the column (a single … … 5605 5597 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span 5606 5598 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5607 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 5599 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 5608 5600 </span></span></span><![endif]>You can change the individual <span class=GramE>Fsq(</span>hkl) 5609 5601 values by selecting it, typing in the new value and then pressing enter or … … 5614 5606 Pawley'><span style='mso-fareast-font-family:"Times New Roman";color:windowtext; 5615 5607 text-decoration:none;text-underline:none'><span style='mso-field-code:" HYPERLINK \0022\0022 \\l \0022Data\0022 "'></span></span><span 5616 style= "mso-spacerun:yes"> </span></span><span style='mso-bookmark:Pawley'></span></a><span5608 style='mso-spacerun:yes'> </span></span><span style='mso-bookmark:Pawley'></span></a><span 5617 5609 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext; 5618 5610 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> … … 5645 5637 5646 5638 <p class=MsoNormal align=center style='text-align:center'><span 5639 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 5640 5641 <p class=MsoNormal align=center style='text-align:center'><span 5647 5642 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext; 5648 5643 text-decoration:none;text-underline:none'><o:p> </o:p></span></span></span></p> … … 5661 5656 5662 5657 </span></span></a></div> 5658 5659 <p class=MsoNormal align=center style='text-align:center'><span 5660 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 5663 5661 5664 5662 <p class=MsoNormal align=center style='text-align:center'><span … … 5694 5692 text-underline:none'><o:p></o:p></span></span></span></span></p> 5695 5693 5696 <p class=MsoNormal><span style='mso-bookmark:Pawley'>< span style='mso-fareast-font-family:5697 "Times New Roman";mso-no-proof:yes'><img border=0 width=227 height=33 5698 id="_x0000_i1032"5694 <p class=MsoNormal><span style='mso-bookmark:Pawley'></span><span 5695 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"; 5696 mso-no-proof:yes'><img border=0 width=227 height=33 id="_x0000_i1032" 5699 5697 src="help/BHT3%20HD:Users:toby:software:G2:GSASII:help:graphbar.jpg" 5700 5698 alt="escription: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: Description: D:\pyGSAS\help\graphbar.jpg"></span></span><span … … 5768 5766 5769 5767 <p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family: 5770 "Times New Roman"'>Below the toolbar may be a status bar that on the left may 5771 showeither an instruction for a keyed input or a pull down selection of keyed5768 "Times New Roman"'>Below the toolbar may be a status bar that on the left may show 5769 either an instruction for a keyed input or a pull down selection of keyed 5772 5770 input; on the right may be displayed position dependent information that is 5773 5771 updated as the mouse is moved over the plot region.<span class=MsoHyperlink><span … … 5788 5786 5789 5787 <p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family: 5790 "Times New Roman"'>The powder patterns that are part of your project are shown on5791 this page. They can be displayed as a stack of powder patterns, just a single 5792 pattern or as a contour image of the peak intensities. What can be done here5793 will depend on which is displayed and on which item in the GSAS-II data tree 5794 you have selected.<span class=MsoHyperlink><span style='color:windowtext;5788 "Times New Roman"'>The powder patterns that are part of your project are shown 5789 on this page. They can be displayed as a stack of powder patterns, just a 5790 single pattern or as a contour image of the peak intensities. What can be done 5791 here will depend on which is displayed and on which item in the GSAS-II data 5792 tree you have selected.<span class=MsoHyperlink><span style='color:windowtext; 5795 5793 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 5796 5794 … … 5803 5801 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5804 5802 none;text-underline:none'><span style='mso-list:Ignore'>1.<span 5805 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span5803 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5806 5804 style='mso-fareast-font-family:"Times New Roman"'>Move the mouse cursor across 5807 5805 the plot, the plot status line will show the cursor position in 2</span></span><span … … 5817 5815 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo28'><span 5818 5816 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5819 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5817 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 5820 5818 </span></span></span><![endif]>On the plot status line<b style='mso-bidi-font-weight: 5821 5819 normal'> ‘key press’ </b>– you can either press the key on the key board or … … 5825 5823 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5826 5824 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5827 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5825 "Times New Roman"'><span style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> 5828 5826 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5829 5827 normal'>l</b></span><b style='mso-bidi-font-weight:normal'>: offset left</b> – … … 5834 5832 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5835 5833 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5836 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5834 "Times New Roman"'><span style='mso-list:Ignore'>b.<span style='font:7.0pt "Times New Roman"'> 5837 5835 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5838 5836 normal'>r</b></span><b style='mso-bidi-font-weight:normal'>: offset right</b> - … … 5843 5841 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5844 5842 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5845 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5843 "Times New Roman"'><span style='mso-list:Ignore'>c.<span style='font:7.0pt "Times New Roman"'> 5846 5844 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5847 5845 normal'>d</b></span><b style='mso-bidi-font-weight:normal'>: offset down</b> - … … 5852 5850 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5853 5851 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5854 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 5852 "Times New Roman"'><span style='mso-list:Ignore'>d.<span style='font:7.0pt "Times New Roman"'> 5855 5853 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5856 5854 normal'>u</b></span><b style='mso-bidi-font-weight:normal'>: offset up</b> - … … 5861 5859 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5862 5860 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5863 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 5861 "Times New Roman"'><span style='mso-list:Ignore'>e.<span style='font:7.0pt "Times New Roman"'> 5864 5862 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5865 5863 normal'>o</b></span><b style='mso-bidi-font-weight:normal'>: reset offset</b> - … … 5870 5868 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5871 5869 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5872 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5870 "Times New Roman"'><span style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5873 5871 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5874 5872 normal'>n</b></span><b style='mso-bidi-font-weight:normal'>: log(I) on/off</b> … … 5879 5877 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5880 5878 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5881 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'> 5879 "Times New Roman"'><span style='mso-list:Ignore'>g.<span style='font:7.0pt "Times New Roman"'> 5882 5880 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5883 5881 normal'>c</b></span><b style='mso-bidi-font-weight:normal'>: contour on/off</b> … … 5889 5887 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5890 5888 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5891 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'> 5889 "Times New Roman"'><span style='mso-list:Ignore'>h.<span style='font:7.0pt "Times New Roman"'> 5892 5890 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>q: toggle 5893 5891 q plot</b> – changes the x-axis from 2</span><span style='mso-bookmark:Pawley'><span … … 5899 5897 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5900 5898 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5901 "Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'> 5899 "Times New Roman"'><span style='mso-list:Ignore'>i.<span style='font:7.0pt "Times New Roman"'> 5902 5900 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5903 5901 normal'>s</b></span><b style='mso-bidi-font-weight:normal'>: toggle single plot</b> 5904 – for multiple powder profiles, this will show only the one selected from the data5905 tree. The offset options are not active.</span></p>5902 – for multiple powder profiles, this will show only the one selected from the 5903 data tree. The offset options are not active.</span></p> 5906 5904 5907 5905 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5908 5906 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5909 5907 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5910 "Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'> 5908 "Times New Roman"'><span style='mso-list:Ignore'>j.<span style='font:7.0pt "Times New Roman"'> 5911 5909 </span></span></span><![endif]><span class=GramE><b style='mso-bidi-font-weight: 5912 5910 normal'>w</b></span><b style='mso-bidi-font-weight:normal'>: toggle divide by … … 5918 5916 auto;text-indent:-.25in;mso-list:l6 level2 lfo28;tab-stops:list 1.0in'><span 5919 5917 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 5920 "Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'> 5918 "Times New Roman"'><span style='mso-list:Ignore'>k.<span style='font:7.0pt "Times New Roman"'> 5921 5919 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>+: no 5922 5920 selection</b> - for multiple powder profiles, only the observed curve is shown.</span></p> … … 5926 5924 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5927 5925 none;text-underline:none'><span style='mso-list:Ignore'>3.<span 5928 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span5926 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5929 5927 style='mso-fareast-font-family:"Times New Roman"'>For contour plots the status 5930 5928 line ‘key press’ options are different:<span class=MsoHyperlink><span … … 5936 5934 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5937 5935 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 5938 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span5936 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5939 5937 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 5940 5938 "Times New Roman"'>d</span></b></span></span><span style='mso-bookmark:Pawley'><b … … 5950 5948 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5951 5949 none;text-underline:none'><span style='mso-list:Ignore'>b.<span 5952 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b5950 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 5953 5951 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>u: 5954 5952 raise contour max</span></b></span><span style='mso-bookmark:Pawley'><span … … 5962 5960 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5963 5961 none;text-underline:none'><span style='mso-list:Ignore'>c.<span 5964 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span5962 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5965 5963 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 5966 5964 "Times New Roman"'>i</span></b></span></span><span style='mso-bookmark:Pawley'><b … … 5978 5976 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5979 5977 none;text-underline:none'><span style='mso-list:Ignore'>d.<span 5980 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span5978 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5981 5979 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 5982 5980 "Times New Roman"'>s</span></b></span></span><span style='mso-bookmark:Pawley'><b … … 5994 5992 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 5995 5993 none;text-underline:none'><span style='mso-list:Ignore'>e.<span 5996 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span5994 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5997 5995 class=GramE><b style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family: 5998 5996 "Times New Roman"'>c</span></b></span></span><span style='mso-bookmark:Pawley'><b … … 6008 6006 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 6009 6007 none;text-underline:none'><span style='mso-list:Ignore'>4.<span 6010 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span6008 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 6011 6009 style='mso-fareast-font-family:"Times New Roman"'>Depending on the item chosen 6012 6010 for the selected powder pattern in the data tree, the mouse buttons have … … 6019 6017 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 6020 6018 none;text-underline:none'><span style='mso-list:Ignore'>a.<span 6021 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b6019 style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><b 6022 6020 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Limits</span></b></span><span 6023 6021 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'> … … 6032 6030 style='mso-fareast-font-family:"Times New Roman"'>Covariance</span></a></span><span 6033 6031 style='mso-bookmark:Covariance'></span><span style='mso-bookmark:Pawley'><span 6034 class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman" ;6032 class=MsoHyperlink><span style='font-size:12.0pt;font-family:"Times New Roman","serif"; 6035 6033 mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:normal; 6036 6034 font-style:normal;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></h4> … … 6038 6036 <p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family: 6039 6037 "Times New Roman"'>The variance-covariance matrix as a color coded array is 6040 shown on this page. The color bar to the right shows the range of covariances (-16041 to 1) and corresponding colors. The parameter names are to the right and the 6042 parameter numbers are below the plot.<span class=MsoHyperlink><span6038 shown on this page. The color bar to the right shows the range of covariances 6039 (-1 to 1) and corresponding colors. The parameter names are to the right and 6040 the parameter numbers are below the plot.<span class=MsoHyperlink><span 6043 6041 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 6044 6042 … … 6049 6047 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span 6050 6048 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 6051 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 6049 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 6052 6050 </span></span></span><![endif]>Move the mouse cursor across the plot. If on a 6053 6051 diagonal cell, the parameter name, value and esd is shown both as a tool tip … … 6058 6056 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span 6059 6057 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 6060 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 6061 </span></span></span><![endif]>Use the Zoom and Pan buttons to focus on some section6062 of the variance-covariance matrix. </span></p>6058 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'> 6059 </span></span></span><![endif]>Use the Zoom and Pan buttons to focus on some 6060 section of the variance-covariance matrix. </span></p> 6063 6061 6064 6062 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span 6065 6063 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family: 6066 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 6064 "Times New Roman"'><span style='mso-list:Ignore'>3.<span style='font:7.0pt "Times New Roman"'> 6067 6065 </span></span></span><![endif]>Type ‘s’ – A color scheme selection dialog is 6068 6066 shown. Select a color scheme and press OK, the new color scheme will be … … 6091 6089 style='mso-fareast-font-family:"Times New Roman"'>Powder Patterns</span></span><span 6092 6090 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='font-size: 6093 12.0pt;font-family:"Times New Roman" ;mso-fareast-font-family:"Times New Roman";6091 12.0pt;font-family:"Times New Roman","serif";mso-fareast-font-family:"Times New Roman"; 6094 6092 color:windowtext;font-weight:normal;font-style:normal;text-decoration:none; 6095 6093 text-underline:none'><o:p></o:p></span></span></span></h4> … … 6264 6262 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6265 6263 6264 <p class=MsoNormal align=center style='text-align:center'><span 6265 style='mso-bookmark:Pawley'><o:p> </o:p></span></p> 6266 6266 6267 <p class=MsoNormal><span style='mso-bookmark:Pawley'><!-- hhmts start --></span><a 6267 6268 href="gsasII.html"><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family: -
trunk/help/gsasII_files/filelist.xml
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