Changeset 5259
- Timestamp:
- Apr 5, 2022 9:02:31 AM (12 months ago)
- Location:
- trunk
- Files:
-
- 2 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIseqGUI.py
r5255 r5259 40 40 import GSASIIexprGUI as G2exG 41 41 import GSASIIctrlGUI as G2G 42 WACV = wx.ALIGN_CENTER_VERTICAL 42 43 43 44 ##### Display of Sequential Results ########################################## … … 1511 1512 G2frame.dataDisplay = G2G.GSGrid(parent=G2frame.dataWindow) 1512 1513 G2frame.dataDisplay.SetScrollRate(10,10) 1513 G2frame.dataWindow.GetSizer().Add(G2frame.dataDisplay,1,wx.ALL|wx.EXPAND) 1514 mainSizer = wx.BoxSizer(wx.VERTICAL) 1515 topSizer = wx.BoxSizer(wx.HORIZONTAL) 1516 topSizer.Add(wx.StaticText(G2frame.dataWindow,label='Sequential results:'),0,WACV) 1517 topSizer.Add((100,-1),1,wx.EXPAND) 1518 topSizer.Add(G2G.HelpButton(G2frame.dataWindow,helpIndex=G2frame.dataWindow.helpKey)) 1519 mainSizer.Add(topSizer) 1520 mainSizer.Add(G2frame.dataDisplay) 1521 G2frame.dataWindow.GetSizer().Add(mainSizer) 1514 1522 if histNames[0].startswith('PWDR'): 1515 1523 #rowLabels = [str(i)+': '+l[5:30] for i,l in enumerate(histNames)] -
trunk/help/gsasII.html
r5257 r5259 25 25 <o:Author>Von Dreele</o:Author> 26 26 <o:LastAuthor>Von Dreele, Robert B.</o:LastAuthor> 27 <o:Revision>18 1</o:Revision>28 <o:TotalTime> 5681</o:TotalTime>27 <o:Revision>186</o:Revision> 28 <o:TotalTime>6176</o:TotalTime> 29 29 <o:Created>2011-11-28T16:49:00Z</o:Created> 30 <o:LastSaved>2022-0 3-31T15:52:00Z</o:LastSaved>30 <o:LastSaved>2022-04-04T22:37:00Z</o:LastSaved> 31 31 <o:Pages>1</o:Pages> 32 <o:Words>1 4672</o:Words>33 <o:Characters>8 3636</o:Characters>32 <o:Words>15749</o:Words> 33 <o:Characters>89774</o:Characters> 34 34 <o:Company>Argonne National Laboratory</o:Company> 35 <o:Lines> 696</o:Lines>36 <o:Paragraphs> 196</o:Paragraphs>37 <o:CharactersWithSpaces> 98112</o:CharactersWithSpaces>35 <o:Lines>748</o:Lines> 36 <o:Paragraphs>210</o:Paragraphs> 37 <o:CharactersWithSpaces>105313</o:CharactersWithSpaces> 38 38 <o:Version>16.00</o:Version> 39 39 </o:DocumentProperties> … … 49 49 <w:WordDocument> 50 50 <w:Zoom>148</w:Zoom> 51 <w:SpellingState>Clean</w:SpellingState> 52 <w:GrammarState>Clean</w:GrammarState> 51 53 <w:TrackMoves>false</w:TrackMoves> 52 54 <w:TrackFormatting/> … … 805 807 font-style:italic;} 806 808 h5 807 {mso-style-noshow:yes; 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1816 mso-level-number-position:left; 1817 text-indent:-.25in;} 1818 @list l8:level9 1819 {mso-level-number-format:roman-lower; 1820 mso-level-tab-stop:none; 1821 mso-level-number-position:right; 1822 text-indent:-9.0pt;} 1823 @list l9 1771 1824 {mso-list-id:1345286479; 1772 1825 mso-list-template-ids:1682236840;} 1773 @list l 8:level11826 @list l9:level1 1774 1827 {mso-level-tab-stop:.5in; 1775 1828 mso-level-number-position:left; 1776 1829 text-indent:-.25in;} 1777 @list l 8:level21830 @list l9:level2 1778 1831 {mso-level-number-format:bullet; 1779 1832 mso-level-text:o; … … 1784 1837 font-family:"Courier New"; 1785 1838 mso-bidi-font-family:"Times New Roman";} 1786 @list l 8:level31839 @list l9:level3 1787 1840 {mso-level-tab-stop:1.5in; 1788 1841 mso-level-number-position:left; 1789 1842 text-indent:-.25in;} 1790 @list l 8:level41843 @list l9:level4 1791 1844 {mso-level-tab-stop:2.0in; 1792 1845 mso-level-number-position:left; 1793 1846 text-indent:-.25in;} 1794 @list l 8:level51847 @list l9:level5 1795 1848 {mso-level-tab-stop:2.5in; 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1853 1906 mso-level-number-position:left; 1854 1907 text-indent:-.25in;} 1855 @list l 9:level91908 @list l10:level9 1856 1909 {mso-level-tab-stop:4.5in; 1857 1910 mso-level-number-position:left; 1858 1911 text-indent:-.25in;} 1859 @list l10 1912 @list l11 1913 {mso-list-id:1413820461; 1914 mso-list-type:hybrid; 1915 mso-list-template-ids:2031237610 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 1916 @list l11:level1 1917 {mso-level-tab-stop:none; 1918 mso-level-number-position:left; 1919 margin-left:.25in; 1920 text-indent:-.25in;} 1921 @list l11:level2 1922 {mso-level-number-format:alpha-lower; 1923 mso-level-tab-stop:none; 1924 mso-level-number-position:left; 1925 margin-left:.75in; 1926 text-indent:-.25in;} 1927 @list l11:level3 1928 {mso-level-number-format:roman-lower; 1929 mso-level-tab-stop:none; 1930 mso-level-number-position:right; 1931 margin-left:1.25in; 1932 text-indent:-9.0pt;} 1933 @list l11:level4 1934 {mso-level-tab-stop:none; 1935 mso-level-number-position:left; 1936 margin-left:1.75in; 1937 text-indent:-.25in;} 1938 @list l11:level5 1939 {mso-level-number-format:alpha-lower; 1940 mso-level-tab-stop:none; 1941 mso-level-number-position:left; 1942 margin-left:2.25in; 1943 text-indent:-.25in;} 1944 @list l11:level6 1945 {mso-level-number-format:roman-lower; 1946 mso-level-tab-stop:none; 1947 mso-level-number-position:right; 1948 margin-left:2.75in; 1949 text-indent:-9.0pt;} 1950 @list l11:level7 1951 {mso-level-tab-stop:none; 1952 mso-level-number-position:left; 1953 margin-left:3.25in; 1954 text-indent:-.25in;} 1955 @list l11:level8 1956 {mso-level-number-format:alpha-lower; 1957 mso-level-tab-stop:none; 1958 mso-level-number-position:left; 1959 margin-left:3.75in; 1960 text-indent:-.25in;} 1961 @list l11:level9 1962 {mso-level-number-format:roman-lower; 1963 mso-level-tab-stop:none; 1964 mso-level-number-position:right; 1965 margin-left:4.25in; 1966 text-indent:-9.0pt;} 1967 @list l12 1860 1968 {mso-list-id:1510100798; 1861 1969 mso-list-template-ids:326264828;} 1862 @list l1 0:level11970 @list l12:level1 1863 1971 {mso-level-tab-stop:none; 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1923 2031 text-indent:-.25in;} 1924 @list l1 1:level32032 @list l13:level3 1925 2033 {mso-level-tab-stop:1.5in; 1926 2034 mso-level-number-position:left; 1927 2035 text-indent:-.25in;} 1928 @list l1 1:level42036 @list l13:level4 1929 2037 {mso-level-tab-stop:2.0in; 1930 2038 mso-level-number-position:left; 1931 2039 text-indent:-.25in;} 1932 @list l1 1:level52040 @list l13:level5 1933 2041 {mso-level-tab-stop:2.5in; 1934 2042 mso-level-number-position:left; 1935 2043 text-indent:-.25in;} 1936 @list l1 1:level62044 @list l13:level6 1937 2045 {mso-level-tab-stop:3.0in; 1938 2046 mso-level-number-position:left; 1939 2047 text-indent:-.25in;} 1940 @list l1 1:level72048 @list l13:level7 1941 2049 {mso-level-tab-stop:3.5in; 1942 2050 mso-level-number-position:left; 1943 2051 text-indent:-.25in;} 1944 @list l1 1:level82052 @list l13:level8 1945 2053 {mso-level-tab-stop:4.0in; 1946 2054 mso-level-number-position:left; 1947 2055 text-indent:-.25in;} 1948 @list l1 1:level92056 @list l13:level9 1949 2057 {mso-level-tab-stop:4.5in; 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2142 mso-level-tab-stop:none; 2143 mso-level-number-position:left; 2144 margin-left:1.0in; 2145 text-indent:-.25in; 2146 mso-ansi-font-weight:normal;} 2147 @list l15:level2 2148 {mso-level-tab-stop:1.0in; 2149 mso-level-number-position:left; 2150 text-indent:-.25in;} 2151 @list l15:level3 2152 {mso-level-tab-stop:112.5pt; 2153 mso-level-number-position:left; 2154 margin-left:112.5pt; 2155 text-indent:-.25in;} 2156 @list l15:level4 2157 {mso-level-tab-stop:2.0in; 2158 mso-level-number-position:left; 2159 text-indent:-.25in;} 2160 @list l15:level5 2161 {mso-level-tab-stop:2.5in; 2162 mso-level-number-position:left; 2163 text-indent:-.25in;} 2164 @list l15:level6 2165 {mso-level-tab-stop:3.0in; 2166 mso-level-number-position:left; 2167 text-indent:-.25in;} 2168 @list l15:level7 2169 {mso-level-tab-stop:3.5in; 2170 mso-level-number-position:left; 2171 text-indent:-.25in;} 2172 @list l15:level8 2173 {mso-level-tab-stop:4.0in; 2174 mso-level-number-position:left; 2175 text-indent:-.25in;} 2176 @list l15:level9 2177 {mso-level-tab-stop:4.5in; 2178 mso-level-number-position:left; 2179 text-indent:-.25in;} 2180 @list l16 2029 2181 {mso-list-id:1734962708; 2030 2182 mso-list-template-ids:-2097672882;} 2031 @list l1 3:level12183 @list l16:level1 2032 2184 {mso-level-tab-stop:.5in; 2033 2185 mso-level-number-position:left; 2034 2186 text-indent:-.25in;} 2035 @list l1 3:level22187 @list l16:level2 2036 2188 {mso-level-number-format:bullet; 2037 2189 mso-level-text:o; … … 2042 2194 font-family:"Courier New"; 2043 2195 mso-bidi-font-family:"Times New Roman";} 2044 @list l1 3:level32196 @list l16:level3 2045 2197 {mso-level-tab-stop:1.5in; 2046 2198 mso-level-number-position:left; 2047 2199 text-indent:-.25in;} 2048 @list l1 3:level42200 @list l16:level4 2049 2201 {mso-level-tab-stop:2.0in; 2050 2202 mso-level-number-position:left; 2051 2203 text-indent:-.25in;} 2052 @list l1 3:level52204 @list l16:level5 2053 2205 {mso-level-tab-stop:2.5in; 2054 2206 mso-level-number-position:left; 2055 2207 text-indent:-.25in;} 2056 @list l1 3:level62208 @list l16:level6 2057 2209 {mso-level-tab-stop:3.0in; 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2085 margin-left:1.25in; 2086 text-indent:-.25in;} 2087 @list l14:level3 2088 {mso-level-number-format:roman-lower; 2089 mso-level-tab-stop:none; 2090 mso-level-number-position:right; 2091 margin-left:1.75in; 2092 text-indent:-9.0pt;} 2093 @list l14:level4 2094 {mso-level-tab-stop:none; 2095 mso-level-number-position:left; 2096 margin-left:2.25in; 2097 text-indent:-.25in;} 2098 @list l14:level5 2099 {mso-level-number-format:alpha-lower; 2100 mso-level-tab-stop:none; 2101 mso-level-number-position:left; 2102 margin-left:2.75in; 2103 text-indent:-.25in;} 2104 @list l14:level6 2105 {mso-level-number-format:roman-lower; 2106 mso-level-tab-stop:none; 2107 mso-level-number-position:right; 2108 margin-left:3.25in; 2109 text-indent:-9.0pt;} 2110 @list l14:level7 2111 {mso-level-tab-stop:none; 2112 mso-level-number-position:left; 2113 margin-left:3.75in; 2114 text-indent:-.25in;} 2115 @list l14:level8 2116 {mso-level-number-format:alpha-lower; 2117 mso-level-tab-stop:none; 2118 mso-level-number-position:left; 2119 margin-left:4.25in; 2120 text-indent:-.25in;} 2121 @list l14:level9 2122 {mso-level-number-format:roman-lower; 2123 mso-level-tab-stop:none; 2124 mso-level-number-position:right; 2125 margin-left:4.75in; 2126 text-indent:-9.0pt;} 2127 @list l15 2224 @list l17 2128 2225 {mso-list-id:1840269000; 2129 2226 mso-list-type:hybrid; 2130 2227 mso-list-template-ids:120980256 67698703 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2131 @list l1 5:level12228 @list l17:level1 2132 2229 {mso-level-tab-stop:none; 2133 2230 mso-level-number-position:left; 2134 2231 text-indent:-.25in;} 2135 @list l1 5:level22232 @list l17:level2 2136 2233 {mso-level-number-format:alpha-lower; 2137 2234 mso-level-tab-stop:none; 2138 2235 mso-level-number-position:left; 2139 2236 text-indent:-.25in;} 2140 @list l1 5:level32237 @list l17:level3 2141 2238 {mso-level-tab-stop:1.5in; 2142 2239 mso-level-number-position:left; 2143 2240 text-indent:-.25in;} 2144 @list l1 5:level42241 @list l17:level4 2145 2242 {mso-level-tab-stop:2.0in; 2146 2243 mso-level-number-position:left; 2147 2244 text-indent:-.25in;} 2148 @list l1 5:level52245 @list l17:level5 2149 2246 {mso-level-tab-stop:2.5in; 2150 2247 mso-level-number-position:left; 2151 2248 text-indent:-.25in;} 2152 @list l1 5:level62249 @list l17:level6 2153 2250 {mso-level-tab-stop:3.0in; 2154 2251 mso-level-number-position:left; 2155 2252 text-indent:-.25in;} 2156 @list l1 5:level72253 @list l17:level7 2157 2254 {mso-level-tab-stop:3.5in; 2158 2255 mso-level-number-position:left; 2159 2256 text-indent:-.25in;} 2160 @list l1 5:level82257 @list l17:level8 2161 2258 {mso-level-tab-stop:4.0in; 2162 2259 mso-level-number-position:left; 2163 2260 text-indent:-.25in;} 2164 @list l1 5:level92261 @list l17:level9 2165 2262 {mso-level-tab-stop:4.5in; 2166 2263 mso-level-number-position:left; 2167 2264 text-indent:-.25in;} 2168 @list l1 62265 @list l18 2169 2266 {mso-list-id:1842507328; 2170 2267 mso-list-type:hybrid; 2171 2268 mso-list-template-ids:-1318174824 -1646342092 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2172 @list l1 6:level12269 @list l18:level1 2173 2270 {mso-level-tab-stop:none; 2174 2271 mso-level-number-position:left; 2175 2272 text-indent:-.25in;} 2176 @list l1 6:level22273 @list l18:level2 2177 2274 {mso-level-number-format:alpha-lower; 2178 2275 mso-level-tab-stop:none; 2179 2276 mso-level-number-position:left; 2180 2277 text-indent:-.25in;} 2181 @list l1 6:level32278 @list l18:level3 2182 2279 {mso-level-number-format:roman-lower; 2183 2280 mso-level-tab-stop:none; 2184 2281 mso-level-number-position:right; 2185 2282 text-indent:-9.0pt;} 2186 @list l1 6:level42283 @list l18:level4 2187 2284 {mso-level-tab-stop:none; 2188 2285 mso-level-number-position:left; 2189 2286 text-indent:-.25in;} 2190 @list l1 6:level52287 @list l18:level5 2191 2288 {mso-level-number-format:alpha-lower; 2192 2289 mso-level-tab-stop:none; 2193 2290 mso-level-number-position:left; 2194 2291 text-indent:-.25in;} 2195 @list l1 6:level62292 @list l18:level6 2196 2293 {mso-level-number-format:roman-lower; 2197 2294 mso-level-tab-stop:none; 2198 2295 mso-level-number-position:right; 2199 2296 text-indent:-9.0pt;} 2200 @list l1 6:level72297 @list l18:level7 2201 2298 {mso-level-tab-stop:none; 2202 2299 mso-level-number-position:left; 2203 2300 text-indent:-.25in;} 2204 @list l1 6:level82301 @list l18:level8 2205 2302 {mso-level-number-format:alpha-lower; 2206 2303 mso-level-tab-stop:none; 2207 2304 mso-level-number-position:left; 2208 2305 text-indent:-.25in;} 2209 @list l1 6:level92306 @list l18:level9 2210 2307 {mso-level-number-format:roman-lower; 2211 2308 mso-level-tab-stop:none; 2212 2309 mso-level-number-position:right; 2213 2310 text-indent:-9.0pt;} 2214 @list l1 72311 @list l19 2215 2312 {mso-list-id:1949777749; 2216 2313 mso-list-template-ids:-863108910;} 2217 @list l1 7:level12314 @list l19:level1 2218 2315 {mso-level-tab-stop:.5in; 2219 2316 mso-level-number-position:left; 2220 2317 text-indent:-.25in;} 2221 @list l1 7:level22318 @list l19:level2 2222 2319 {mso-level-tab-stop:1.0in; 2223 2320 mso-level-number-position:left; 2224 2321 text-indent:-.25in;} 2225 @list l1 7:level32322 @list l19:level3 2226 2323 {mso-level-tab-stop:1.5in; 2227 2324 mso-level-number-position:left; 2228 2325 text-indent:-.25in;} 2229 @list l1 7:level42326 @list l19:level4 2230 2327 {mso-level-tab-stop:2.0in; 2231 2328 mso-level-number-position:left; 2232 2329 text-indent:-.25in;} 2233 @list l1 7:level52330 @list l19:level5 2234 2331 {mso-level-tab-stop:2.5in; 2235 2332 mso-level-number-position:left; 2236 2333 text-indent:-.25in;} 2237 @list l1 7:level62334 @list l19:level6 2238 2335 {mso-level-tab-stop:3.0in; 2239 2336 mso-level-number-position:left; 2240 2337 text-indent:-.25in;} 2241 @list l1 7:level72338 @list l19:level7 2242 2339 {mso-level-tab-stop:3.5in; 2243 2340 mso-level-number-position:left; 2244 2341 text-indent:-.25in;} 2245 @list l1 7:level82342 @list l19:level8 2246 2343 {mso-level-tab-stop:4.0in; 2247 2344 mso-level-number-position:left; 2248 2345 text-indent:-.25in;} 2249 @list l1 7:level92346 @list l19:level9 2250 2347 {mso-level-tab-stop:4.5in; 2251 2348 mso-level-number-position:left; 2252 2349 text-indent:-.25in;} 2253 @list l 182350 @list l20 2254 2351 {mso-list-id:2021002967; 2255 2352 mso-list-template-ids:449459044;} 2256 @list l 18:level12353 @list l20:level1 2257 2354 {mso-level-tab-stop:.5in; 2258 2355 mso-level-number-position:left; 2259 2356 text-indent:-.25in;} 2260 @list l 18:level22357 @list l20:level2 2261 2358 {mso-level-tab-stop:1.0in; 2262 2359 mso-level-number-position:left; 2263 2360 text-indent:-.25in;} 2264 @list l 18:level32361 @list l20:level3 2265 2362 {mso-level-tab-stop:1.5in; 2266 2363 mso-level-number-position:left; 2267 2364 text-indent:-.25in;} 2268 @list l 18:level42365 @list l20:level4 2269 2366 {mso-level-tab-stop:2.0in; 2270 2367 mso-level-number-position:left; 2271 2368 text-indent:-.25in;} 2272 @list l 18:level52369 @list l20:level5 2273 2370 {mso-level-tab-stop:2.5in; 2274 2371 mso-level-number-position:left; 2275 2372 text-indent:-.25in;} 2276 @list l 18:level62373 @list l20:level6 2277 2374 {mso-level-tab-stop:3.0in; 2278 2375 mso-level-number-position:left; 2279 2376 text-indent:-.25in;} 2280 @list l 18:level72377 @list l20:level7 2281 2378 {mso-level-tab-stop:3.5in; 2282 2379 mso-level-number-position:left; 2283 2380 text-indent:-.25in;} 2284 @list l 18:level82381 @list l20:level8 2285 2382 {mso-level-tab-stop:4.0in; 2286 2383 mso-level-number-position:left; 2287 2384 text-indent:-.25in;} 2288 @list l 18:level92385 @list l20:level9 2289 2386 {mso-level-tab-stop:4.5in; 2290 2387 mso-level-number-position:left; 2291 2388 text-indent:-.25in;} 2292 @list l 192389 @list l21 2293 2390 {mso-list-id:2052536215; 2294 2391 mso-list-template-ids:326264828;} 2295 @list l 19:level12392 @list l21:level1 2296 2393 {mso-level-tab-stop:none; 2297 2394 mso-level-number-position:left; 2298 2395 margin-left:.75in; 2299 2396 text-indent:-.25in;} 2300 @list l 19:level22397 @list l21:level2 2301 2398 {mso-level-number-format:alpha-lower; 2302 2399 mso-level-tab-stop:1.25in; … … 2308 2405 mso-ansi-font-weight:normal; 2309 2406 mso-ansi-font-style:normal;} 2310 @list l 19:level32407 @list l21:level3 2311 2408 {mso-level-tab-stop:1.75in; 2312 2409 mso-level-number-position:left; 2313 2410 margin-left:1.75in; 2314 2411 text-indent:-.25in;} 2315 @list l 19:level42412 @list l21:level4 2316 2413 {mso-level-number-format:alpha-lower; 2317 2414 mso-level-tab-stop:2.25in; … … 2319 2416 margin-left:2.25in; 2320 2417 text-indent:-.25in;} 2321 @list l 19:level52418 @list l21:level5 2322 2419 {mso-level-tab-stop:2.75in; 2323 2420 mso-level-number-position:left; 2324 2421 margin-left:2.75in; 2325 2422 text-indent:-.25in;} 2326 @list l 19:level62423 @list l21:level6 2327 2424 {mso-level-tab-stop:3.25in; 2328 2425 mso-level-number-position:left; 2329 2426 margin-left:3.25in; 2330 2427 text-indent:-.25in;} 2331 @list l 19:level72428 @list l21:level7 2332 2429 {mso-level-tab-stop:3.75in; 2333 2430 mso-level-number-position:left; 2334 2431 margin-left:3.75in; 2335 2432 text-indent:-.25in;} 2336 @list l 19:level82433 @list l21:level8 2337 2434 {mso-level-tab-stop:4.25in; 2338 2435 mso-level-number-position:left; 2339 2436 margin-left:4.25in; 2340 2437 text-indent:-.25in;} 2341 @list l 19:level92438 @list l21:level9 2342 2439 {mso-level-tab-stop:4.75in; 2343 2440 mso-level-number-position:left; 2344 2441 margin-left:4.75in; 2345 2442 text-indent:-.25in;} 2346 @list l2 02443 @list l22 2347 2444 {mso-list-id:2095858496; 2348 2445 mso-list-type:hybrid; 2349 2446 mso-list-template-ids:-2088890812 709683864 67698713 67698715 67698703 67698713 67698715 67698703 67698713 67698715;} 2350 @list l2 0:level12447 @list l22:level1 2351 2448 {mso-level-tab-stop:none; 2352 2449 mso-level-number-position:left; 2353 2450 text-indent:-.25in;} 2354 @list l2 0:level22451 @list l22:level2 2355 2452 {mso-level-tab-stop:1.0in; 2356 2453 mso-level-number-position:left; 2357 2454 text-indent:-.25in;} 2358 @list l2 0:level32455 @list l22:level3 2359 2456 {mso-level-tab-stop:1.5in; 2360 2457 mso-level-number-position:left; 2361 2458 text-indent:-.25in;} 2362 @list l2 0:level42459 @list l22:level4 2363 2460 {mso-level-tab-stop:2.0in; 2364 2461 mso-level-number-position:left; 2365 2462 text-indent:-.25in;} 2366 @list l2 0:level52463 @list l22:level5 2367 2464 {mso-level-tab-stop:2.5in; 2368 2465 mso-level-number-position:left; 2369 2466 text-indent:-.25in;} 2370 @list l2 0:level62467 @list l22:level6 2371 2468 {mso-level-tab-stop:3.0in; 2372 2469 mso-level-number-position:left; 2373 2470 text-indent:-.25in;} 2374 @list l2 0:level72471 @list l22:level7 2375 2472 {mso-level-tab-stop:3.5in; 2376 2473 mso-level-number-position:left; 2377 2474 text-indent:-.25in;} 2378 @list l2 0:level82475 @list l22:level8 2379 2476 {mso-level-tab-stop:4.0in; 2380 2477 mso-level-number-position:left; 2381 2478 text-indent:-.25in;} 2382 @list l2 0:level92479 @list l22:level9 2383 2480 {mso-level-tab-stop:4.5in; 2384 2481 mso-level-number-position:left; … … 2490 2587 2491 2588 <h2><a name="Data_tree"></a><a name=Tutorials><span style='mso-bookmark:Data_tree'><strong><span 2492 style='mso-fareast-font-family:"Times New Roman"'>Learning GSAS-II: Tutorials</span></strong></span></a><span 2589 style='mso-fareast-font-family:"Times New Roman"'>Learning </span>GSAS</strong></span></a><span 2590 style='mso-bookmark:Tutorials'><span style='mso-bookmark:Data_tree'><strong><span 2591 style='mso-fareast-font-family:"Times New Roman"'>-II: Tutorials</span></strong></span></span><span 2493 2592 style='mso-bookmark:Tutorials'></span><span style='mso-bookmark:Data_tree'><span 2494 2593 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></span></h2> … … 2509 2608 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 2510 2609 "Times New Roman"'>The data tree shows contents of a GSAS-II project (which can 2511 be read or saved as a .gpx file) in a hierarchical view. Clicking on any item 2512 in the tree opens that information on the right side of the window in the 2513 "Data Editing" section, where information in that item can be viewed 2514 or edited. For example, the <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">"Sample 2515 Parameters"</a> item under a ‘PWDR’ entry contains information about how 2516 data were collected, such as the sample temperature <a 2517 href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see below)</a>. The arrow keys 2518 (up & down) move the selection to successive entries in the data tree; both 2519 the data window and the associated plot (if any) will change.<o:p></o:p></span></p> 2610 be read or saved as a .<span class=SpellE>gpx</span> file) in a hierarchical 2611 view. Clicking on any item in the tree opens that information on the right side 2612 of the window in the "Data Editing" section, where information in 2613 that item can be viewed or edited. For example, the <a 2614 href="gsasII-pwdr.html#PWDR_Sample_Parameters">"Sample Parameters"</a> 2615 item under a ‘PWDR’ entry contains information about how data were collected, 2616 such as the sample temperature <a href="gsasII-pwdr.html#PWDR_Sample_Parameters">(see 2617 below)</a>. The arrow keys (up & down) move the selection to successive 2618 entries in the data tree; both the data window and the associated plot (if any) 2619 will change.<o:p></o:p></span></p> 2520 2620 2521 2621 <h4 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What … … 2578 2678 2579 2679 <p class=MsoNormal style='margin-left:.5in'><span style='mso-no-proof:yes'><img 2580 border=0 width=727 height=55 id="_x0000_i11 28" src=graphbar.jpg2680 border=0 width=727 height=55 id="_x0000_i1158" src=graphbar.jpg 2581 2681 alt="toolbar on plots"></span></p> 2582 2682 … … 2674 2774 2675 2775 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2676 "Times New Roman"'>{less than}+{greater than}</span></b><span style='mso-fareast-font-family:2677 "Times New Roman"'><o:p></o:p></span></p>2776 "Times New Roman"'>{less <span class=GramE>than}+</span>{greater than}</span></b><span 2777 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2678 2778 2679 2779 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2682 2782 2683 2783 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2684 "Times New Roman"'>{greater than}+{less than}</span></b><span style='mso-fareast-font-family:2685 "Times New Roman"'><o:p></o:p></span></p>2784 "Times New Roman"'>{greater <span class=GramE>than}+</span>{less than}</span></b><span 2785 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2686 2786 2687 2787 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2690 2790 2691 2791 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2692 "Times New Roman"'>{up arrow} /{down arrow}</span></b><span style='mso-fareast-font-family:2693 "Times New Roman"'><o:p></o:p></span></p>2792 "Times New Roman"'>{up arrow}<span class=GramE>/{</span>down arrow}</span></b><span 2793 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2694 2794 2695 2795 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2698 2798 2699 2799 <p class=MsoNormal style='margin-left:.5in'><b><span style='mso-fareast-font-family: 2700 "Times New Roman"'>{down arrow} /{up arrow}</span></b><span style='mso-fareast-font-family:2701 "Times New Roman"'><o:p></o:p></span></p>2800 "Times New Roman"'>{down arrow}<span class=GramE>/{</span>up arrow}</span></b><span 2801 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></p> 2702 2802 2703 2803 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 2706 2806 2707 2807 <p class=MsoNormal style='margin-left:.5in'>Below the toolbar may be a status 2708 bar that on the left may show either an instruction for a keyed input or a pull 2709 down selection of keyed input; on the right may be displayed position dependent 2710 information that is updated as the mouse is moved over the plot region.</p> 2808 bar that on the left may show either an instruction for a keyed input or a <span 2809 class=GramE>pull down</span> selection of keyed input; on the right may be 2810 displayed position dependent information that is updated as the mouse is moved 2811 over the plot region.</p> 2711 2812 2712 2813 <div class=MsoNormal align=center style='text-align:center'><span … … 2739 2840 2740 2841 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2741 "Times New Roman"'>Open a previously saved GSAS-II project file 2742 ({project}.gpx). If you currently have a project file open, you are asked if it 2743 is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p> 2744 2745 <p style='margin-left:.9in'>Note that as files are saved, copies of the 2746 previous version are saved as backup files, named as {project}.bak{<i>i</i>}.gpx, 2747 where <i>i</i> starts as 0 and is increased after each save operation. NB: you 2748 may open a backup .gpx file (e.g. name.bak3.gpx) to return to a previous 2749 version of your project, but if you do so, it is best to immediately use the <b'>Save 2750 As... menu command (you may wish to use name.gpx to overwrite the current 2751 version or select a new name.) If you forget specify a project name, then 2752 name.bak3 will be considered the project name and backups will then be named 2753 name.bak3.bak0.gpx, etc.</p> 2842 "Times New Roman"'>Open a previously saved GSAS-II project file ({project}.<span 2843 class=SpellE>gpx</span>). If you currently have a project file open, you are 2844 asked if it is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p> 2845 2846 <p style='margin-left:.9in'>Note that as files are saved during a structure 2847 refinement, copies of the previous version are saved as backup files, named as 2848 {project}.<span class=SpellE>bak</span>{<span class=SpellE><i>i</i></span>}.<span 2849 class=SpellE>gpx</span>, where <span class=SpellE><i>i</i></span> starts as 0 2850 and is increased after each save operation. NB: you may open a backup .<span 2851 class=SpellE>gpx</span> file (<span class=GramE>e.g.</span> name.bak3.gpx) to 2852 return to a previous version of your project, but if you do so, it is best to 2853 immediately use the <b'>Save As... menu command (you may wish to use <span 2854 class=SpellE>name.gpx</span> to overwrite the current version or select a new 2855 name.) If you forget <span class=GramE>specify</span> a project name, then 2856 name.bak3 will be considered the project name and backups will then be named name.bak3.bak0.gpx, 2857 etc.</p> 2754 2858 2755 2859 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2773 2877 will be prompted for a new name in a file dialog (you may optionally change the 2774 2878 directory in that dialog). If the file exists, you will be asked if it is OK to 2775 overwrite it. <o:p></o:p></span></p>2879 overwrite it. The current project will be now named as the saved project name.<o:p></o:p></span></p> 2776 2880 2777 2881 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2791 2895 described in the <a href="#Preferences">Configuration Variables</a> section. <o:p></o:p></span></p> 2792 2896 2897 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 2898 "Times New Roman"'>Edit proxy…<o:p></o:p></span></b></p> 2899 2900 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 2901 "Times New Roman"'>Provides method for changing proxy address for GSAS-II 2902 (usually not required – see your computer administration if needed).<o:p></o:p></span></p> 2903 2904 <p class=MsoNormal style='margin-left:49.5pt'><span class=SpellE><b><span 2905 style='mso-fareast-font-family:"Times New Roman"'>Ipython</span></b></span><b><span 2906 style='mso-fareast-font-family:"Times New Roman"'> console<o:p></o:p></span></b></p> 2907 2908 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 2909 "Times New Roman"'>Debugging tool.<o:p></o:p></span></p> 2910 2911 <p class=MsoNormal style='margin-left:49.5pt'><span class=SpellE><span 2912 class=GramE><b><span style='mso-fareast-font-family:"Times New Roman"'>wx.inspection</span></b></span></span><b><span 2913 style='mso-fareast-font-family:"Times New Roman"'> tool<o:p></o:p></span></b></p> 2914 2915 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 2916 "Times New Roman"'>Debugging tool.<o:p></o:p></span></p> 2917 2793 2918 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2794 2919 "Times New Roman"'>Quit</span></b><span style='mso-fareast-font-family:"Times New Roman"'> … … 2796 2921 2797 2922 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2798 "Times New Roman"'>Exit the GSAS-II program. Discards any changes made to the 2799 current project since the last save. You can also exit GSAS-II by pressing the 2800 red X in the upper right (Windows) or left (Mac). <o:p></o:p></span></p> 2923 "Times New Roman"'>Exit the GSAS-II program. You will be asked if the project 2924 should be saved or not (Cancel aborts the quit). You can also exit GSAS-II by 2925 pressing the red X in the upper right (Windows) or left (Mac). Pressing the red 2926 X on the console will kill the GSAS-II run without any save.<o:p></o:p></span></p> 2801 2927 2802 2928 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 2813 2939 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2814 2940 "Times New Roman"'>Read in a list of powder pattern peak positions as either a 2815 d-spacing table or a set of 2theta positions; these can be used in GSAS-II 2816 powder pattern indexing. <o:p></o:p></span></p> 2941 d-spacing or 2</span><span style='font-family:Symbol;mso-ascii-font-family: 2942 "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-hansi-font-family: 2943 "Times New Roman";mso-char-type:symbol;mso-symbol-font-family:Symbol'><span 2944 style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span><span 2945 style='mso-fareast-font-family:"Times New Roman"'> position table; these can be 2946 used in GSAS-II powder pattern indexing. They are distinguished by their order 2947 (highest d or smallest 2</span><span style='font-family:Symbol;mso-ascii-font-family: 2948 "Times New Roman";mso-fareast-font-family:"Times New Roman";mso-hansi-font-family: 2949 "Times New Roman";mso-char-type:symbol;mso-symbol-font-family:Symbol'><span 2950 style='mso-char-type:symbol;mso-symbol-font-family:Symbol'>Q</span></span><span 2951 style='mso-fareast-font-family:"Times New Roman"'> first in table).<o:p></o:p></span></p> 2817 2952 2818 2953 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2819 "Times New Roman"'>Sum powder data</span></b><span style='mso-fareast-font-family:2954 "Times New Roman"'>Sum or average powder data</span></b><span style='mso-fareast-font-family: 2820 2955 "Times New Roman"'> <o:p></o:p></span></p> 2821 2956 2822 2957 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2823 2958 "Times New Roman"'>Form the sum of previously read powder patterns; each with a 2824 multiplier. Can be used to accumulate data, subtract background or empty 2825 container patterns, etc. Patterns used to form the sum must be of identical 2826 range and step size. Result is a new PWDR entry in the GSAS-II data tree. <o:p></o:p></span></p> 2959 multiplier. Can be used to accumulate data, subtract <span class=GramE>background</span> 2960 or empty container patterns, etc. Patterns used to form the sum must be of 2961 identical range and step size. Result is a new PWDR entry in the GSAS-II data 2962 tree. <o:p></o:p></span></p> 2827 2963 2828 2964 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2831 2967 2832 2968 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2833 "Times New Roman"'>Form the sum of previously read 2-D images; each with a 2834 multiplier. Can be used to accumulate data, subtract background or empty 2835 container patterns, etc. Images used to form the sum must be of identical size 2836 and source. Result is a new IMG entry in the GSAS-II data tree, and a GSAS-II 2837 image file is written for future use. <o:p></o:p></span></p>2969 "Times New Roman"'>Form the sum of previously read 2-D images; each with a multiplier. 2970 Can be used to accumulate data, subtract <span class=GramE>background</span> or 2971 empty container patterns, etc. Images used to form the sum must be of identical 2972 size and source. Result is a new IMG entry in the GSAS-II data tree, and a 2973 GSAS-II image file is written for future use as a python pickle file. <o:p></o:p></span></p> 2838 2974 2839 2975 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2848 2984 enter the space group symbol and then the lattice parameters. <br> 2849 2985 Note that nonstandard space group symbols are permitted; space group names must 2850 have spaces between the axial fields (e.g. use ‘P n a 21’ not ‘Pna21’). <o:p></o:p></span></p> 2986 have spaces between the axial fields (<span class=GramE>e.g.</span> use ‘P n a 2987 21’ not ‘Pna21’). <o:p></o:p></span></p> 2851 2988 2852 2989 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2853 2990 "Times New Roman"'>Delete phase</span></b><span style='mso-fareast-font-family: 2854 "Times New Roman"'> < o:p></o:p></span></p>2991 "Times New Roman"'> <b>entries</b><o:p></o:p></span></p> 2855 2992 2856 2993 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2859 2996 2860 2997 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2861 "Times New Roman"'>Rename tree item</span></b><span style='mso-fareast-font-family:2998 "Times New Roman"'>Rename tree entry</span></b><span style='mso-fareast-font-family: 2862 2999 "Times New Roman"'> <o:p></o:p></span></p> 2863 3000 2864 3001 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2865 3002 "Times New Roman"'>Rename a histogram entry. This should only be done before 2866 the histogram is used in any phases: e.g. only rename data immediately after2867 reading. <o:p></o:p></span></p>3003 the histogram is used in any phases: <span class=GramE>e.g.</span> only rename 3004 data immediately after reading. <o:p></o:p></span></p> 2868 3005 2869 3006 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2870 "Times New Roman"'>Delete tree item</span></b><span style='mso-fareast-font-family:3007 "Times New Roman"'>Delete data entries</span></b><span style='mso-fareast-font-family: 2871 3008 "Times New Roman"'> <o:p></o:p></span></p> 2872 3009 2873 3010 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2874 "Times New Roman"'>This will remove an item from the data tree. A dialog box 2875 with a list of choices for histograms is presented. Be sure to remove a 2876 histograms from all phases before deleting it from the tree. <o:p></o:p></span></p> 3011 "Times New Roman"'>This will remove a data (<span class=GramE>e.g.</span> PWDR) 3012 item from the data tree. A dialog box with a list of choices for histograms is 3013 presented; it has filter capability to ease this process. Be sure to remove 3014 histograms from all phases before deleting them from the tree. <o:p></o:p></span></p> 3015 3016 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 3017 "Times New Roman"'>Delete plots<o:p></o:p></span></b></p> 3018 3019 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 3020 "Times New Roman"'>This will remove plots from the plot window. A dialog box 3021 with a list of choices for plots is presented.<o:p></o:p></span></p> 3022 3023 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 3024 "Times New Roman"'>Delete sequential result entries<o:p></o:p></span></b></p> 3025 3026 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 3027 "Times New Roman"'>This will remove any sequential results from the tree. A 3028 dialog box with a list of choices for entries is presented.<o:p></o:p></span></p> 2877 3029 2878 3030 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2882 3034 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2883 3035 "Times New Roman"'>This will show child entries for specified type of items 2884 (I mages, Powder patterns, etc.)<o:p></o:p></span></p>3036 (IMG, PWDR, etc.)<o:p></o:p></span></p> 2885 3037 2886 3038 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2889 3041 2890 3042 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2891 "Times New Roman"'>Move classes of Tree items around in the tree. Individual 2892 top-level tree items can be moved using the left mouse button. <o:p></o:p></span></p> 3043 "Times New Roman"'>Move classes of Tree items (IMG, PWDR, Phase, etc.) around 3044 in the tree. Individual top-level tree items can be moved using the right mouse 3045 button. <o:p></o:p></span></p> 2893 3046 2894 3047 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 2911 3064 2912 3065 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2913 "Times New Roman"'>View LS parms</span></b><span style='mso-fareast-font-family:2914 "Times New Roman"'> <o:p></o:p></span></p>3066 "Times New Roman"'>View LS <span class=SpellE>parms</span></span></b><span 3067 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 2915 3068 2916 3069 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2919 3072 indicate parameters that are not refinable. The total number of refined 2920 3073 parameters is also shown at the top of the list. The value of each parameter is 2921 also given. The parameter names are of the form ‘ p:h:name:id’ where ‘p’ is the2922 phase index, ‘h’ is the histogram index and ‘id’ is the item index (if needed). 2923 Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p>3074 also given. The parameter names are of the form ‘<span class=SpellE>p:h:name:id</span>’ 3075 where ‘p’ is the phase index, ‘h’ is the histogram index and ‘id’ is the item 3076 index (if needed). Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p> 2924 3077 2925 3078 <p style='margin-left:.9in'>Note that for atom positions, the coordinate values 2926 (named as ‘p::A<i>w</i>:n’, where p is the phase number, n is the atom number 2927 and <i>w</i> is x, y or z) is not a refinable parameter, but the shift in the 2928 value is. The refined parameters are ‘p::A<i>w</i>:n’. The reason this is done 2929 is that by treating an atom position as x+dx,y+dy,z+dz where the “d” values indicate 2930 shifts from the starting position and the shifts are refined rather than the 2931 x,y, or z values is that this simplifies symmetry constraints. As an example, 2932 suppose we have an atom on a symmetry constrained site, x,1/2-x,z. The process 2933 needed to define this constraint, so that if x moves positively y has to move 2934 negatively by the same amount would be messy. With refinement of shifts, all we 2935 need to do is constrain dy (‘0::dAy:n’) to be equal to -dx (-1*‘0::dAx:n’). </p> 3079 (named as ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’, 3080 where p is the phase number, n is the atom number and <i>w</i> is x, y or z) is 3081 not a refinable parameter, but the shift in the value is. The refined 3082 parameters are ‘<span class=GramE>p::</span><span class=SpellE>A<i>w</i>:n</span>’. 3083 The reason this is done is that by treating an atom position as <span 3084 class=SpellE>x+<span class=GramE>dx,y</span>+dy,z+dz</span> where the “d” 3085 values indicate shifts from the starting position and the shifts are refined 3086 rather than the <span class=SpellE>x,y</span>, or z values is that this 3087 simplifies symmetry constraints. As an example, suppose we have an atom on a 3088 symmetry constrained site, x,1/2-<span class=GramE>x,z.</span> The process 3089 needed to define this constraint, so that if x moves positively y <span 3090 class=GramE>has to</span> move negatively by the same amount would be messy. 3091 With refinement of shifts, all we need to do is constrain <span class=SpellE>dy</span> 3092 (‘<span class=GramE>0::</span><span class=SpellE>dAy:n</span>’) to be equal to 3093 -dx (-1*‘0::<span class=SpellE>dAx:n</span>’). </p> 2936 3094 2937 3095 <p style='margin-left:.9in'>Press the window exit button to exit this dialog … … 2939 3097 2940 3098 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2941 "Times New Roman"'>Refine </span></b><span style='mso-fareast-font-family:"Times New Roman"'>2942 <o:p></o:p></span></p>3099 "Times New Roman"'>Refine/Sequential refine</span></b><span style='mso-fareast-font-family: 3100 "Times New Roman"'> <o:p></o:p></span></p> 2943 3101 2944 3102 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 2947 3105 data tree item. <o:p></o:p></span></p> 2948 3106 2949 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family:2950 "Times New Roman"'>Sequential refine</span></b><span style='mso-fareast-font-family:2951 "Times New Roman"'> <o:p></o:p></span></p>2952 2953 3107 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2954 "Times New Roman"'>This starts a sequential refinement with the data sets 2955 selected in the <b><a href="#Controls">Controls</a></b> data tree item.<o:p></o:p></span></p> 3108 "Times New Roman"'>This menu item name will reflect the choice of doing a 3109 sequential refinement selected in the <b><a href="#Controls">Controls</a></b> 3110 data tree item.<o:p></o:p></span></p> 2956 3111 2957 3112 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'><span 2958 3113 style='mso-tab-count:1'> </span><span style='mso-spacerun:yes'> 2959 </span><b>Run Fprime<o:p></o:p></b></span></p>3114 </span><b>Run <span class=SpellE>Fprime</span><o:p></o:p></b></span></p> 2960 3115 2961 3116 <p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family: 2962 "Times New Roman"'>This run the utility routine Fprime that displays real and2963 imaginary components of the x-ray form factors for user selected elements as a 2964 function of wavelength/energy. Allows an informed choice of wavelength for 2965 resonant x-ray scattering experiments<o:p></o:p></span></p>3117 "Times New Roman"'>This run the utility routine <span class=SpellE>Fprime</span> 3118 that displays real and imaginary components of the x-ray form factors for user 3119 selected elements as a function of wavelength/energy. Allows an informed choice 3120 of wavelength for resonant x-ray scattering experiments<o:p></o:p></span></p> 2966 3121 2967 3122 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 2974 3129 2975 3130 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: 2976 "Times New Roman"'>Run PlotXNFF<o:p></o:p></span></b></p>3131 "Times New Roman"'>Run <span class=SpellE>PlotXNFF</span><o:p></o:p></span></b></p> 2977 3132 2978 3133 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-fareast-font-family: 2979 "Times New Roman"'>This runs the utility routine PlotXNFF which displays2980 resonant (if any) neutron scattering lengths for all isotopes of a selected 2981 element. It also displays the x-ray and magnetic neutron form factors for all 2982 valences (if any) for this element.<o:p></o:p></span></p>3134 "Times New Roman"'>This runs the utility routine <span class=SpellE>PlotXNFF</span> 3135 which displays resonant (if any) neutron scattering lengths for all isotopes of 3136 a selected element. It also displays the x-ray and magnetic neutron form 3137 factors for all valences (if any) for this element.<o:p></o:p></span></p> 2983 3138 2984 3139 <ol start=4 type=1> … … 2992 3147 information from external files that can be created and customized easily. See 2993 3148 the <a href="https://gsas-ii.readthedocs.io/en/latest/imports.html">GSAS-II 2994 Import Modules section</a> of the <a href="#Programmers"><strong>Programmers 2995 documentation</strong></a> for more information on this. Since it is easy to 2996 support new formats, the documentation below may not list all supported 2997 formats. </p> 3149 Import Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong> 3150 documentation</strong></a> for more information on this. Since it is easy to support 3151 new formats, the documentation below may not list all supported formats. </p> 2998 3152 2999 3153 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3006 3160 when selected with the mouse shows further submenus with specific imports that 3007 3161 are available. Any of these files can be accessed from a zip file. GSAS-II can 3008 read many different image file formats including MAR345 files, Quantum ADSC 3009 files, and tiff files from Perkin-Elmer, Pilatus, and GE. Although many of 3010 these formats have data fields that should contain relevant information for the 3011 exposure (e.g. wavelength), these are rarely filled in correctly by the data 3012 acquisition software. Thus, you should have separately noted this information 3013 as it will be needed. NB: gain maps can be imported but they must be 1000*the 3014 gain value (typically ~1) as integers; GSAS-II will rescale the gain map by 3162 read many different <span class=GramE>image</span> file formats including 3163 MAR345 files, Quantum ADSC files, and tiff files from Perkin-Elmer, Pilatus, and 3164 GE. Although many of these formats have data fields that should contain 3165 relevant information for the exposure (<span class=GramE>e.g.</span> 3166 wavelength), these are rarely filled in correctly by the data acquisition 3167 software. Thus, you should have separately noted this information as it will be 3168 needed. In some <span class=GramE>cases</span> this information may be in a 3169 separate “metadata” file; GSAS-II will look for this and attempt to open it as 3170 well as <span class=SpellE>th</span> <span class=SpellE>eimage</span> file. <o:p></o:p></span></p> 3171 3172 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3173 "Times New Roman"'>NB: gain maps can be imported but they must be 1000*the gain 3174 value (typically ~1) as integers; if used, GSAS-II will rescale the gain map by 3015 3175 1/1000 and apply it to the image.<o:p></o:p></span></p> 3016 3176 … … 3021 3181 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3022 3182 "Times New Roman"'>Creates a new phase by reading unit cell/symmetry/atom 3023 coordinate information. GSAS-II can read information from a number of different 3024 format files including: <o:p></o:p></span></p> 3025 3026 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3027 "Times New Roman"'>GSAS .EXP <o:p></o:p></span></p> 3183 coordinate information. GSAS-II can read information from <span class=GramE>a 3184 number of</span> different format files including: <o:p></o:p></span></p> 3185 3186 <p class=MsoNormal style='margin-left:.9in'><span class=GramE><span 3187 style='mso-fareast-font-family:"Times New Roman"'>GSAS .EXP</span></span><span 3188 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 3028 3189 3029 3190 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3030 "Times New Roman"'>This reads one phase from a (old) GSAS experiment file 3031 (name.EXP). The file name is found in a directory dialog; you can change 3032 directories as needed. Only .EXP (or .exp) file names are shown. If the 3033 selected file has more than one phase, a dialog is shown with the choices; only 3191 "Times New Roman"'>This reads one phase from a (old) <span class=SpellE>gsas</span> 3192 experiment file (<span class=SpellE>name.EXP</span>). The file name is found in 3193 a directory dialog; you can change directories as needed. <span class=GramE>Only 3194 .EXP</span> (or .exp) file names are shown. If the selected file has more than 3195 one phase, a dialog is shown with the <span class=GramE>choices;</span> only 3034 3196 one can be chosen. If you want more than one, redo this command. After 3035 3197 selecting a phase, a dialog box is shown with the proposed phase name. You can … … 3041 3203 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3042 3204 "Times New Roman"'>This reads the macromolecular phase information from a 3043 Protein Data Base file (name.PDB or name.ENT). The file name is found in a 3044 directory dialog; you can change directories as needed. Only .PDB (or .pdb) or 3045 .ENT (or .ent) file names are shown. Be careful that the space group symbol on 3046 the ‘CRYST1’ record in the PDB file follows the GSAS-II conventions (e.g. with 3047 spaces between axial fields). A dialog box is shown with the proposed phase 3048 name. You can change it if desired. <o:p></o:p></span></p> 3205 Protein Data Base file (name.PDB or <span class=SpellE>name.ENT</span>). The 3206 file name is found in a directory dialog; you can change directories as needed. 3207 Only .PDB (or .<span class=SpellE>pdb</span>) <span class=GramE>or .ENT</span> 3208 (or .<span class=SpellE>ent</span>) file names are shown. Be careful that the 3209 space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II 3210 conventions (<span class=GramE>e.g.</span> with spaces between axial fields). A 3211 dialog box is shown with the proposed phase name. You can change it if desired. 3212 <o:p></o:p></span></p> 3049 3213 3050 3214 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3053 3217 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3054 3218 "Times New Roman"'>This reads one phase from a Crystallographic Information 3055 File ({name}.CIF (or .cif). The file name is found in a directory dialog; you 3056 can change directories as needed. If the selected file has more than one phase, 3057 a dialog is shown with the choices; only one can be chosen. If you want more 3219 File ({name<span class=GramE>}.CIF</span> (or .<span class=SpellE>cif</span>). 3220 The file name is found in a directory dialog; you can change directories as 3221 needed. If the selected file has more than one phase, a dialog is shown with 3222 the <span class=GramE>choices;</span> only one can be chosen. If you want more 3058 3223 than one, redo this command. After selecting a phase, a dialog box is shown 3059 3224 with the proposed phase name. You can change it if desired. <o:p></o:p></span></p> 3060 3225 3061 3226 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3062 "Times New Roman"'>GSAS-II . gpxfile <o:p></o:p></span></p>3227 "Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p> 3063 3228 3064 3229 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3065 "Times New Roman"'>This reads one phase from a GSAS-II project file 3066 ({name}.gpx). The file name is found in a directory dialog; you can change 3067 directories as needed. If the selected file has more than one phase, a dialog 3068 is shown with the choices; If you want more than one, redo this command. After 3069 selecting a phase, a dialog box is shown with the proposed phase name. You can 3070 change it if desired. <o:p></o:p></span></p>3230 "Times New Roman"'>This reads one phase from a GSAS-II project file ({name}.<span 3231 class=SpellE>gpx</span>). The file name is found in a directory dialog; you can 3232 change directories as needed. If the selected file has more than one phase, a 3233 dialog is shown with the choices; If you want more than one, redo this command. 3234 After selecting a phase, a dialog box is shown with the proposed phase name. 3235 You can change it if desired. <o:p></o:p></span></p> 3071 3236 3072 3237 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3077 3242 formats as described above. On occasion, this command may not succeed in 3078 3243 correctly determining a file format. If it fails, retry by selecting the 3079 correct format from the list. <o:p></o:p></span></p> 3244 correct format from the list.<o:p></o:p></span></p> 3245 3246 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3247 "Times New Roman"'><span style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 3248 3249 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 3250 "Times New Roman"'>Other formats currently available for import include JANA 3251 m50, ICDD str, SHELX ins & res (NB: SHELX files do not contain the space 3252 group symbol; you must set it after import), & RMCProfile rmc6f files.<o:p></o:p></span></p> 3080 3253 3081 3254 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3088 3261 needed for processing a powder diffraction data set, such as data type, 3089 3262 calibration constants (such as wavelength) and default profile parameters are 3090 read from a separate file, either a (old) GSAS instrument parameter file 3091 (usually .prm, .ins or .inst extension) or a new GSAS-II .instparm file. <o:p></o:p></span></p> 3263 read from a separate file, either a (old) GSAS instrument parameter file (<span 3264 class=GramE>usually .<span class=SpellE>prm</span></span>, .ins or .<span 3265 class=SpellE>inst</span> extension) or a new GSAS-II .<span class=SpellE>instparm</span> 3266 file. <o:p></o:p></span></p> 3092 3267 3093 3268 <p style='margin-left:.9in'>Note that it is possible to apply corrections to 3094 3269 the 2-theta, intensity or weight values by adding a Python command(s) to the 3095 instrument (.instprm) parameter with a variable named CorrectionCode. See the <tt><span 3096 style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt> file 3097 provided in the GSAS-II source directory for an example of how this is done. </p> 3270 instrument <span class=GramE>(.<span class=SpellE>instprm</span></span>) 3271 parameter with a variable named <span class=SpellE>CorrectionCode</span>. See 3272 the <span class=SpellE><tt><span style='font-size:10.0pt'>CorrectionCode.instprm.sample</span></tt></span> 3273 file provided in the GSAS-II source directory for an example of how this is 3274 done. </p> 3098 3275 3099 3276 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3102 3279 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3103 3280 "Times New Roman"'>This reads one powder pattern (histogram) from a 3104 Crystallographic Information File ({name}.CIF). The file name is found in a 3105 directory dialog; you can change directories as needed. Only one .cif can be 3106 chosen. If you want more than one, redo this command. <o:p></o:p></span></p> 3281 Crystallographic Information File ({name<span class=GramE>}.CIF</span>). The 3282 file name is found in a directory dialog; you can change directories as needed. 3283 Only <span class=GramE>one .<span class=SpellE>cif</span></span> can be chosen. 3284 If you want more than one, redo this command. <o:p></o:p></span></p> 3107 3285 3108 3286 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3109 "Times New Roman"'>GSAS-II . gpxfile <o:p></o:p></span></p>3287 "Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p> 3110 3288 3111 3289 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3112 3290 "Times New Roman"'>This reads powder patterns from a previously created GSAS-II 3113 gpx project file. If the selected file has more than one powder pattern, a 3114 dialog is shown with the choices; one or more can be selected. It will ask for 3115 an appropriate instrument parameter file to go with the selected powder data 3116 sets. <o:p></o:p></span></p>3291 <span class=SpellE>gpx</span> project file. If the selected file has more than 3292 one powder pattern, a dialog is shown with the choices; one or more can be 3293 selected. It will ask for an appropriate instrument parameter file to go with 3294 the selected powder data sets. <o:p></o:p></span></p> 3117 3295 3118 3296 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3119 "Times New Roman"'>GSAS . fxyefiles <o:p></o:p></span></p>3297 "Times New Roman"'>GSAS .<span class=SpellE>fxye</span> files <o:p></o:p></span></p> 3120 3298 3121 3299 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3122 3300 "Times New Roman"'>This reads powder patterns (histograms) from the defined 3123 GSAS format powder data files. GSAS file types STD, ESD, FXY and FXYE are3124 recognized. Neutron TOF data with a ‘TIME-MAP’ are also recognized. The file 3125 names are found in a directory dialog; you can change directories as needed. If 3126 the selected files have more than one powder pattern, a dialog is shown with 3127 the choice(s). <o:p></o:p></span></p>3301 GSAS format powder data files. GSAS file <span class=GramE>types</span> STD, 3302 ESD, FXY and FXYE are recognized. Neutron TOF data with a ‘TIME-MAP’ are also 3303 recognized. The file names are found in a directory dialog; you can change 3304 directories as needed. If the selected files have more than one powder pattern, 3305 a dialog is shown with the choice(s). <o:p></o:p></span></p> 3128 3306 3129 3307 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3130 "Times New Roman"'>TOPAS . xyefiles. <o:p></o:p></span></p>3308 "Times New Roman"'>TOPAS .<span class=SpellE>xye</span> files. <o:p></o:p></span></p> 3131 3309 3132 3310 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: … … 3146 3324 <p class=MsoNormal style='margin-left:.9in'><i><span style='mso-fareast-font-family: 3147 3325 "Times New Roman"'>other supported formats</span></i><span style='mso-fareast-font-family: 3148 "Times New Roman"'>: Bruker .RAW; FullProf .dat; Panalytical .xrdml; 3149 Comma-separated .csv; Rigaku .ras & .txt <o:p></o:p></span></p> 3326 "Times New Roman"'>: <span class=GramE>Bruker .RAW</span>; <span class=SpellE>FullProf</span> 3327 .<span class=SpellE>dat</span>; <span class=SpellE>Panalytical</span> .<span 3328 class=SpellE>xrdml</span>; Comma-separated .csv; Rigaku .<span class=SpellE>ras</span> 3329 & .txt <o:p></o:p></span></p> 3150 3330 3151 3331 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: … … 3164 3344 3165 3345 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3166 "Times New Roman"'>This creates a histogram with all zero intensity values in 3167 it using a set of instrument parameters that are read in from a file or one of 3168 the default sets provided when Cancel is pressed at the prompt to select a 3169 file. The user is able to specify the data range and step size. One or more 3170 crystalline phases must also be provided to perform a crystallographic 3171 simulation. When the "Refine" menu command is initially used, the 3172 intensities are computed from these phases and the "observed" 3173 intensity values are set from these computed values, with superimposed 3174 "random" noise added (increase the scale factor to minimize this, if 3175 desired). Further refinements can then be used to fit to these simulated data. 3176 To reset the "observed" intensity values back to zero, to recompute 3177 them, use the "Edit range" button on the "PWDR" tree item 3178 that is created by this option. </span></p> 3346 "Times New Roman"'>This creates a histogram with all zero intensity values in it 3347 using a set of instrument parameters that are read in from a file or one of the 3348 default sets provided when Cancel is pressed at the prompt to select a file. 3349 The user <span class=GramE>is able to</span> specify the data range and step 3350 size. One or more crystalline phases must also be provided to perform a 3351 crystallographic simulation. When the "Refine" menu command is 3352 initially used, the intensities are computed from these phases and the 3353 "observed" intensity values are set from these computed values, with 3354 superimposed "random" noise added based on the calculated values as 3355 σ=sqrt(I) (increase the histogram scale factor to change this, if desired). 3356 Further refinements can then be used to fit to these simulated data. To reset 3357 the "observed" intensity values back to zero, to recompute them, use 3358 the "Edit range" button on the "PWDR" tree item that is 3359 created by this option. </span></p> 3179 3360 3180 3361 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3185 3366 files as they are added to a directory. The file extension must determine the 3186 3367 importer that will be used and a filter pattern is specified to determine which 3187 files will be read (e.g. use "</span><tt><span style='font-size:10.0pt'>*June23*.fxye</span></tt><span 3368 files will be read (e.g. use "</span><tt><span style='font-size:10.0pt'>*June23<span 3369 class=GramE>*.<span class=SpellE>fxye</span></span></span></tt><span 3188 3370 style='mso-fareast-font-family:"Times New Roman"'>" so that only files 3189 3371 that contain the string "June23" will be read. </span></p> 3190 3372 3191 3373 <p class=MsoNormal style='margin-left:.9in'><a name=FPA><span style='mso-fareast-font-family: 3192 "Times New Roman"'>Fit Instr. profile from fundamental parms... </span></a></p> 3374 "Times New Roman"'>Fit Instr. profile from fundamental </span></a><span 3375 class=SpellE><span style='mso-bookmark:FPA'><span style='mso-fareast-font-family: 3376 "Times New Roman"'>parms</span></span></span><span style='mso-bookmark:FPA'><span 3377 style='mso-fareast-font-family:"Times New Roman"'>... </span></span></p> 3193 3378 3194 3379 <span style='mso-bookmark:FPA'></span> … … 3198 3383 set of fundamental parameters that describe a constant wavelength (most likely 3199 3384 Bragg-Brentano) powder diffraction instrument. The user must first specify the 3200 data range to be used and then a set of FP (fundamental parameter) values. The 3201 FP values and a source spectrum can be supplied using a nomenclature similar to 3202 Topas (described further below). They will then be converted to the SI units 3203 and parameter names used in the NIST FPA code. Alternately a file can be 3204 supplied with the parameter values used directly in that program. With this 3205 input, a series of peaks are computed across the specified data range and the <a 3385 data range to be used and then a set of <span class=GramE>FP</span> 3386 (fundamental parameter) values. The FP values and a source spectrum can be 3387 supplied using a nomenclature <span class=GramE>similar to</span> <span 3388 class=SpellE>Topas</span> (described further below). They will then be 3389 converted to the SI units and parameter names used in the NIST FPA code. 3390 Alternately a file can be supplied with the parameter values used directly in 3391 that program. With this input, a series of peaks are computed across the 3392 specified data range and the <a 3206 3393 href="gsasII-pwdr.html#PWDR_Instrument_Parameters">Instrumental Parameters</a> 3207 3394 that determine the instrumental profile (U, V, W, X, Y and SH/L) are determined … … 3210 3397 3211 3398 <p class=MsoNormal align=center style='text-align:center'><a name=FPAinput><b><span 3212 style='mso-fareast-font-family:"Times New Roman"'>Description of the 3213 Topas-style fundamental parameters used as FPA input for GSAS-II</span></b></a><span 3399 style='mso-fareast-font-family:"Times New Roman"'>Description of the </span></b></a><span 3400 class=SpellE><span style='mso-bookmark:FPAinput'><b><span style='mso-fareast-font-family: 3401 "Times New Roman"'>Topas</span></b></span></span><span style='mso-bookmark: 3402 FPAinput'><b><span style='mso-fareast-font-family:"Times New Roman"'>-style 3403 fundamental parameters used as FPA input for GSAS-II</span></b></span><span 3214 3404 style='mso-bookmark:FPAinput'></span><span style='mso-fareast-font-family:"Times New Roman"'> 3215 3405 <o:p></o:p></span></p> … … 3275 3465 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3276 3466 padding:0in 5.4pt 0in 5.4pt'> 3277 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3278 minor-latin'>soller_angle<o:p></o:p></span></p> 3467 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3468 mso-bidi-theme-font:minor-latin'>soller_angle</span></span><span 3469 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3279 3470 </td> 3280 3471 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3290 3481 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3291 3482 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3292 minor-latin'>Angular limit for divergence in equatorial plane as limited by 3293 Sollercollimator(s)<o:p></o:p></span></p>3483 minor-latin'>Angular limit for divergence in equatorial plane as limited by <span 3484 class=SpellE>Soller</span> collimator(s)<o:p></o:p></span></p> 3294 3485 </td> 3295 3486 </tr> … … 3321 3512 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3322 3513 padding:0in 5.4pt 0in 5.4pt'> 3323 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3324 minor-latin'>filament_length<o:p></o:p></span></p> 3514 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3515 mso-bidi-theme-font:minor-latin'>filament_length</span></span><span 3516 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3325 3517 </td> 3326 3518 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3344 3536 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3345 3537 padding:0in 5.4pt 0in 5.4pt'> 3346 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3347 minor-latin'>sample_length<o:p></o:p></span></p> 3538 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3539 mso-bidi-theme-font:minor-latin'>sample_length</span></span><span 3540 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3348 3541 </td> 3349 3542 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3359 3552 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3360 3553 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3361 minor-latin'>Illuminated sample length in axial direction. Typically the same3362 as filament_length.<o:p></o:p></span></p>3554 minor-latin'>Illuminated sample length in axial direction. <span class=GramE>Typically</span> 3555 the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p> 3363 3556 </td> 3364 3557 </tr> … … 3367 3560 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3368 3561 padding:0in 5.4pt 0in 5.4pt'> 3369 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3370 minor-latin'>receiving_slit_length<o:p></o:p></span></p> 3562 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3563 mso-bidi-theme-font:minor-latin'>receiving_slit_length</span></span><span 3564 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3371 3565 </td> 3372 3566 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3382 3576 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3383 3577 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3384 minor-latin'>Length of the receiving slit in axial direction. Typically the3385 same as filament_length.<o:p></o:p></span></p>3578 minor-latin'>Length of the receiving slit in axial direction. <span 3579 class=GramE>Typically</span> the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p> 3386 3580 </td> 3387 3581 </tr> … … 3390 3584 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3391 3585 padding:0in 5.4pt 0in 5.4pt'> 3392 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3393 minor-latin'>LAC_cm<o:p></o:p></span></p> 3586 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3587 mso-bidi-theme-font:minor-latin'>LAC_cm</span></span><span style='mso-bidi-font-family: 3588 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3394 3589 </td> 3395 3590 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3397 3592 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3398 3593 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3399 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3400 minor-latin'>cm<sup>-1</sup><o:p></o:p></span></p> 3594 <p class=MsoNormal><span class=GramE><span style='mso-bidi-font-family:Calibri; 3595 mso-bidi-theme-font:minor-latin'>cm<sup>-1</sup></span></span><span 3596 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3401 3597 </td> 3402 3598 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: … … 3413 3609 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3414 3610 padding:0in 5.4pt 0in 5.4pt'> 3415 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3416 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>sample_thickness</span><span 3417 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3611 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3612 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3613 color:black'>sample_thickness</span></span><span style='mso-bidi-font-family: 3614 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3418 3615 </td> 3419 3616 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3437 3634 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3438 3635 padding:0in 5.4pt 0in 5.4pt'> 3439 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3440 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>convolution_steps</span><span 3441 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3636 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3637 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3638 color:black'>convolution_steps</span></span><span style='mso-bidi-font-family: 3639 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3442 3640 </td> 3443 3641 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3462 3660 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3463 3661 padding:0in 5.4pt 0in 5.4pt'> 3464 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3465 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>source_width</span><span 3466 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3662 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3663 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3664 color:black'>source_width</span></span><span style='mso-bidi-font-family: 3665 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3467 3666 </td> 3468 3667 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3486 3685 padding:0in 5.4pt 0in 5.4pt'> 3487 3686 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3488 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_L-tail</span><span 3489 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3687 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 3688 class=SpellE>tails_L</span>-tail</span><span style='mso-bidi-font-family: 3689 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3490 3690 </td> 3491 3691 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3501 3701 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3502 3702 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3503 minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as3504 a projection in the axial direction and measured in the positive two-theta3505 direction.<o:p></o:p></span></p>3703 minor-latin'>Width for x-ray intensity occurring beyond the <span 3704 class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and 3705 measured in the positive two-theta direction.<o:p></o:p></span></p> 3506 3706 </td> 3507 3707 </tr> … … 3511 3711 padding:0in 5.4pt 0in 5.4pt'> 3512 3712 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3513 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_R-tail</span><span 3514 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3713 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 3714 class=SpellE>tails_R</span>-tail</span><span style='mso-bidi-font-family: 3715 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3515 3716 </td> 3516 3717 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3526 3727 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3527 3728 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3528 minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as3529 a projection in the axial direction and measured in the negative two-theta3530 direction. <o:p></o:p></span></p>3729 minor-latin'>Width for x-ray intensity occurring beyond the <span 3730 class=SpellE>Wehnelt</span> shadow as a projection in the axial direction and 3731 measured in the negative two-theta direction. <o:p></o:p></span></p> 3531 3732 </td> 3532 3733 </tr> … … 3536 3737 padding:0in 5.4pt 0in 5.4pt'> 3537 3738 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3538 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-tails_rel-I</span><span 3539 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3739 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 3740 class=SpellE>tails_rel</span>-I</span><span style='mso-bidi-font-family:Calibri; 3741 mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3540 3742 </td> 3541 3743 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3568 3770 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3569 3771 padding:0in 5.4pt 0in 5.4pt'> 3570 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3571 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>receiving_slit_width<o:p></o:p></span></p> 3772 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3773 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3774 color:black'>receiving_slit_width</span></span><span style='mso-fareast-font-family: 3775 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3776 color:black'><o:p></o:p></span></p> 3572 3777 </td> 3573 3778 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3583 3788 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3584 3789 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3585 minor-latin'>Width of receiving slit placed in front of detector or possibly 3586 thediffracted beam monochromator (analyzer) measured in the equatorial plane<o:p></o:p></span></p>3790 minor-latin'>Width of receiving slit placed in front of detector or possibly the 3791 diffracted beam monochromator (analyzer) measured in the equatorial plane<o:p></o:p></span></p> 3587 3792 </td> 3588 3793 </tr> … … 3620 3825 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>) 3621 3826 range in equatorial plane that the entire Si PSD subtends (<i>not implemented 3622 in Topas</i>)</span><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:3623 minor-latin'><o:p></o:p></span></p>3827 in <span class=SpellE>Topas</span></i>)</span><span style='mso-bidi-font-family: 3828 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3624 3829 </td> 3625 3830 </tr> … … 3637 3842 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3638 3843 padding:0in 5.4pt 0in 5.4pt'> 3639 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3640 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>src_mono_mm<o:p></o:p></span></p> 3844 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3845 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3846 color:black'>src_mono_mm</span></span><span style='mso-fareast-font-family: 3847 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3848 color:black'><o:p></o:p></span></p> 3641 3849 </td> 3642 3850 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3660 3868 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3661 3869 padding:0in 5.4pt 0in 5.4pt'> 3662 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3663 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>focus_mono_mm<o:p></o:p></span></p> 3870 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3871 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3872 color:black'>focus_mono_mm</span></span><span style='mso-fareast-font-family: 3873 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3874 color:black'><o:p></o:p></span></p> 3664 3875 </td> 3665 3876 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3687 3898 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3688 3899 padding:0in 5.4pt 0in 5.4pt'> 3689 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3690 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_mistune<o:p></o:p></span></p> 3900 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3901 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3902 color:black'>passband_mistune</span></span><span style='mso-fareast-font-family: 3903 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3904 color:black'><o:p></o:p></span></p> 3691 3905 </td> 3692 3906 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3712 3926 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3713 3927 padding:0in 5.4pt 0in 5.4pt'> 3714 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3715 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_src_proj_mn<o:p></o:p></span></p> 3928 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3929 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3930 color:black'>mono_src_proj_mn</span></span><span style='mso-fareast-font-family: 3931 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3932 color:black'><o:p></o:p></span></p> 3716 3933 </td> 3717 3934 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3719 3936 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3720 3937 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3721 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3722 minor-latin'>μm (micron)<o:p></o:p></span></p> 3938 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 3939 mso-bidi-theme-font:minor-latin'>μm</span></span><span style='mso-bidi-font-family: 3940 Calibri;mso-bidi-theme-font:minor-latin'> (micron)<o:p></o:p></span></p> 3723 3941 </td> 3724 3942 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: … … 3728 3946 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3729 3947 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Bandwidth 3730 setting for the monochromator as set by the projection width of the xray 3731 source on the monochromator along beam direction and in the equatorial plane</span><span 3732 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3948 setting for the monochromator as set by the projection width of the <span 3949 class=SpellE>xray</span> source on the monochromator along beam direction and 3950 in the equatorial plane</span><span style='mso-bidi-font-family:Calibri; 3951 mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3733 3952 </td> 3734 3953 </tr> … … 3737 3956 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3738 3957 padding:0in 5.4pt 0in 5.4pt'> 3739 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3740 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>passband_shoulder</span><span 3741 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3958 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3959 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3960 color:black'>passband_shoulder</span></span><span style='mso-bidi-font-family: 3961 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3742 3962 </td> 3743 3963 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3764 3984 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3765 3985 padding:0in 5.4pt 0in 5.4pt'> 3766 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3767 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>two_theta_mono<o:p></o:p></span></p> 3986 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3987 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3988 color:black'>two_theta_mono</span></span><span style='mso-fareast-font-family: 3989 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3990 color:black'><o:p></o:p></span></p> 3768 3991 </td> 3769 3992 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3788 4011 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3789 4012 padding:0in 5.4pt 0in 5.4pt'> 3790 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3791 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>mono_slit_attenuation<o:p></o:p></span></p> 4013 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 4014 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 4015 color:black'>mono_slit_attenuation</span></span><span style='mso-fareast-font-family: 4016 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 4017 color:black'><o:p></o:p></span></p> 3792 4018 </td> 3793 4019 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: … … 3816 4042 cite M.H. Mendenhall, K. Mullen & J.P. Cline (2015), </span><i><span 3817 4043 style='mso-fareast-font-family:"Times New Roman"'>J. Res. of NIST</span></i><span 3818 style='mso-fareast-font-family:"Times New Roman"'>, <b>120</b>, p223. DOI: 3819 10.6028/jres.120.014. If the incident beam monochomator model is used, please 3820 also cite: M.H. Mendenhall, D. Black & J.P. Cline (2019), <i>J. Appl. 3821 Cryst.</i>,<b>52</b>, p1087. DOI: 10.1107/S1600576719010951. </span></p>4044 style='mso-fareast-font-family:"Times New Roman"'>, <b>120</b>, p223. DOI: 10.6028/jres.120.014. 4045 If the incident beam monochromator model is used, please also cite: M.H. 4046 Mendenhall, D. Black & J.P. Cline (2019), <i>J. Appl. <span class=SpellE>Cryst</span>.</i>, 4047 <b>52</b>, p1087. DOI: 10.1107/S1600576719010951. </span></p> 3822 4048 3823 4049 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3834 4060 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3835 4061 "Times New Roman"'>This reads squared structure factors (as F**2) and sig(F**2) 3836 from a SHELX format .hkl file. The file names are found in a directory dialog; 3837 you can change directories as needed. You must know the file contains structure 3838 factors (as F**2) as the file itself has no internal indication of this. <o:p></o:p></span></p> 4062 from a SHELX format .<span class=SpellE>hkl</span> file. The file names are 4063 found in a directory dialog; you can change directories as needed. You must 4064 know the file contains structure factors (as F**2) as the file itself has no 4065 internal indication of this. <o:p></o:p></span></p> 3839 4066 3840 4067 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3843 4070 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3844 4071 "Times New Roman"'>This reads structure factors (as F) and sig(F) from a SHELX 3845 format .hkl file. The file names are found in a directory dialog; you can 3846 change directories as needed. You must know the file contains structure factors 3847 (as F values) as the file itself has no internal indication of this. <o:p></o:p></span></p> 4072 format .<span class=SpellE>hkl</span> file. The file names are found in a directory 4073 dialog; you can change directories as needed. You must know the file contains 4074 structure factors (as F values) as the file itself has no internal indication 4075 of this. <o:p></o:p></span></p> 3848 4076 3849 4077 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: … … 3851 4079 3852 4080 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3853 "Times New Roman"'>This reads structure factors (as F**2 or F) and sig(F**2 or 3854 F) from a .CIF (or .cif) or .FCF (or .fcf) format file. The file names are 4081 "Times New Roman"'>This reads structure factors (as F**2 or F) and <span 4082 class=GramE>sig(</span>F**2 or F) from a .CIF (or .<span class=SpellE>cif</span>) 4083 or .FCF (or .<span class=SpellE>fcf</span>) format file. The file names are 3855 4084 found in a directory dialog; you can change directories as needed. The internal 3856 4085 structure of this file indicates in which form the structure factors are used. <o:p></o:p></span></p> … … 3861 4090 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3862 4091 "Times New Roman"'>This attempts to read one data set from a file trying the 3863 formats as described above. However, since it cannot be determined if SHELX 3864 format .hkl contains F or F**2 values, do not use this command for those files. 3865 On occasion, this command may not succeed in correctly determining a file 3866 format. If it fails, retry by selecting the correct format from the list. <o:p></o:p></span></p> 4092 formats as described above. However, since it cannot be determined if SHELX <span 4093 class=GramE>format .<span class=SpellE>hkl</span></span> contains F or F**2 4094 values, do not use this command for those files. On occasion, this command may 4095 not succeed in correctly determining a file format. If it fails, retry by 4096 selecting the correct format from the list.<o:p></o:p></span></p> 4097 4098 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 4099 "Times New Roman"'><o:p> </o:p></span></p> 4100 4101 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 4102 "Times New Roman"'>There are specific importers for incommensurate or twinned 4103 single crystal data as well as data from specific neutron diffractometers.<o:p></o:p></span></p> 3867 4104 3868 4105 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3887 4124 3888 4125 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3889 "Times New Roman"'>Reads x-ray or neutron reflectometry data from files. 3890 Results are placed in the GSAS-II data tree as ‘REFD file name’. The data are 3891 in ‘QIE’ form as q-stepped data of intensities and optional sig(I) as 3 (or) 2 3892 columns. Data may be preceded by comment records. The data type is either ‘RXC’ 3893 or ‘RNC’.<o:p></o:p></span></p> 3894 3895 <p class=MsoNormal style='margin-left:67.5pt'><span style='mso-fareast-font-family: 3896 "Times New Roman"'><o:p> </o:p></span></p> 4126 "Times New Roman"'>Reads x-ray or neutron reflectometry data from files. Results 4127 are placed in the GSAS-II data tree as ‘REFD file name’. The data are in ‘QIE’ 4128 form as q-stepped data of intensities and optional sig(I) as 3 (or) 2 columns. 4129 Data may be preceded by comment records. The data type is either ‘RXC’ or 4130 ‘RNC’.<o:p></o:p></span></p> 3897 4131 3898 4132 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: … … 3915 4149 "Times New Roman"'>. A second column of intensities is optional.<o:p></o:p></span></p> 3916 4150 4151 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 4152 "Times New Roman"'>PDF G(R) Data<o:p></o:p></span></b></p> 4153 4154 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-fareast-font-family: 4155 "Times New Roman"'>Reads pair distribution data for possible analysis by <span 4156 class=SpellE>PDFfit</span> from within GSAS-II.<o:p></o:p></span></p> 4157 3917 4158 <ol start=5 type=1> 3918 4159 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 3925 4166 with information inside GSAS-II. These routines can be created and customized 3926 4167 easily. See the <a href="https://gsas-ii.readthedocs.io/en/latest/exports.html">GSAS-II 3927 Export Modules section</a> of the <a href="#Programmers"><s trong>Programmers4168 Export Modules section</a> of the <a href="#Programmers"><span class=GramE><strong>Programmers</strong></span><strong> 3928 4169 documentation</strong></a> for more information on this. Since it is easy to 3929 4170 support new formats, the documentation below may not list all supported … … 3935 4176 3936 4177 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3937 "Times New Roman"'>At present the only supported format for a project is a Full 3938 CIF file. This brings up a separate window where information such as ranges for 3939 bond distances and angles can be selected. <o:p></o:p></span></p> 4178 "Times New Roman"'>At present there are two supported formats for a project. 4179 One is a Full CIF file, which brings up a separate window where information 4180 such as ranges for bond distances and angles can be selected. The other is a 4181 2-column text file of parameter name and value(<span class=SpellE>esd</span>), 4182 suitable for cutting/pasting into manuscripts.<o:p></o:p></span></p> 3940 4183 3941 4184 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3945 4188 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3946 4189 "Times New Roman"'>Phases can be exported in a variety of formats including a 3947 simplified CIF file that contains only the unit cell, symmetry and coordinates.3948 <o:p></o:p></span></p>4190 simplified CIF file that contains only the unit cell, <span class=GramE>symmetry</span> 4191 and coordinates. <o:p></o:p></span></p> 3949 4192 3950 4193 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3957 4200 fits. <o:p></o:p></span></p> 3958 4201 4202 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 4203 "Times New Roman"'>Small angle data<o:p></o:p></span></b></p> 4204 4205 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 4206 "Times New Roman"'>This is exported only as a csv text file.<o:p></o:p></span></p> 4207 4208 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 4209 "Times New Roman"'>Reflectometry data<o:p></o:p></span></b></p> 4210 4211 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 4212 "Times New Roman"'>This is exported only as a csv text file.<o:p></o:p></span></p> 4213 3959 4214 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 3960 4215 "Times New Roman"'>Single crystal data as</span></b><span style='mso-fareast-font-family: … … 3969 4224 "Times New Roman"'> <o:p></o:p></span></p> 3970 4225 3971 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 3972 "Times New Roman"'>This exports selected images as a portable networks graphics 3973 format (PNG) file. Alternately, the image controls and masks can be written for 3974 selected images. If strain analysis has been performed on images, the results 3975 can also be exported here as a spreadsheet (.csv file). <o:p></o:p></span></p> 4226 <p class=MsoNormal style='margin-left:.9in'><span class=GramE><span 4227 style='mso-fareast-font-family:"Times New Roman"'>This exports</span></span><span 4228 style='mso-fareast-font-family:"Times New Roman"'> selected images as a 4229 portable networks graphics format (PNG) file. Alternately, the image controls 4230 and masks can be written for selected images. If strain analysis has been 4231 performed on images, the results can also be exported here as a spreadsheet 4232 (.csv file). <o:p></o:p></span></p> 3976 4233 3977 4234 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 3989 4246 "Times New Roman"'>This allows peak lists from selected powder histograms to be 3990 4247 written to a simple text file. There will be a heading for each PWDR GSAS-II 3991 tree item and columns of values for position, intensity, sigma and gamma3992 follow. <o:p></o:p></span></p>4248 tree item and columns of values for position, intensity, <span class=GramE>sigma</span> 4249 and gamma follow. <o:p></o:p></span></p> 3993 4250 3994 4251 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 4000 4257 histograms to be written to a file. <o:p></o:p></span></p> 4001 4258 4259 <p class=MsoNormal style='margin-left:49.5pt'><b><span style='mso-fareast-font-family: 4260 "Times New Roman"'>Export MTZ file<o:p></o:p></span></b></p> 4261 4262 <p class=MsoNormal style='margin-left:63.0pt'><span style='mso-fareast-font-family: 4263 "Times New Roman"'>This <span class=GramE>exports</span> macromolecular structure 4264 information in a commonly recognized format for input to other macromolecular 4265 packages.<o:p></o:p></span></p> 4266 4002 4267 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 4003 4268 "Times New Roman"'>Export PDF...</span></b><span style='mso-fareast-font-family: … … 4006 4271 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 4007 4272 "Times New Roman"'>This allows computed PDFs peak lists from selected 4008 histograms to be written as two simple text files, {name}.gr and {name }.sq,4009 c ontaining g(r) and s(q), respectively as 2 columns of data; a header on each4010 indicated the source file name and the column headings. The file name comes 4011 from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p>4273 histograms to be written as two simple text files, {name}.gr and {name<span 4274 class=GramE>}.sq</span>, containing g(r) and s(q), respectively as 2 columns of 4275 data; a header on each indicated the source file name and the column headings. 4276 The file name comes from the PDF entry in the GSAS-II data tree. <o:p></o:p></span></p> 4012 4277 4013 4278 <div class=MsoNormal align=center style='text-align:center'><span … … 4033 4298 "Times New Roman"'>This window provides a place for you to enter whatever text 4034 4299 commentary you wish. Each time you enter this window, a date/time entry is 4035 provided for you. A possibly useful technique is to select a portion of the 4036 project.lst file after a refinement completes (it will contain refinement 4037 results with residuals, new values & esds) and paste it into this Notebook 4038 window so it becomes a part of your project file.</span> </p> 4300 provided for you. A possibly useful technique is to select a portion of the <span 4301 class=SpellE>project.lst</span> file after a refinement completes (it will 4302 contain refinement results with residuals, new values & <span class=SpellE>esds</span>) 4303 and paste it into this Notebook window so it becomes a part of your project 4304 file.</span> Some GSAS-II operations (e.g., structure refinement & <span 4305 class=SpellE>fourier</span> map calculation) will add entries to the notebook.</p> 4039 4306 4040 4307 <h5 style='margin-left:.5in'><span style='mso-fareast-font-family:"Times New Roman"'>What 4041 4308 can I do here?</span></h5> 4042 4309 4043 <p style='margin-left:1.0in'>Use the notebook to keep track of information related4044 to how you use GSAS-II. </p>4310 <p style='margin-left:1.0in'>Use the notebook to keep track of information 4311 related to how you use GSAS-II. </p> 4045 4312 4046 4313 <h4 style='margin-left:.25in'><a name=Controls><span style='mso-fareast-font-family: … … 4066 4333 4067 4334 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4068 "Times New Roman"'>This determines how refinements are performed. The choices4069 are: <o:p></o:p></span></p>4335 "Times New Roman"'>This determines how structure refinements are performed. The 4336 choices are: <o:p></o:p></span></p> 4070 4337 4071 4338 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4072 margin-left:1.0in;text-indent:-.25in;mso-list:l1 2level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4339 margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 4073 4340 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4074 4341 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4075 4342 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4076 4343 </span></span></span><![endif]><u><span style='mso-fareast-font-family:"Times New Roman"'>analytic 4077 Hessian</span></u><span style='mso-fareast-font-family:"Times New Roman"'>: This4078 is the default option and is usually the most useful. It uses a4344 Hessian</span></u><span style='mso-fareast-font-family:"Times New Roman"'>: 4345 This is the default option and is usually the most useful. It uses a 4079 4346 custom-developed least-squares minimizer that uses singular-value decomposition 4080 4347 (SVD) to reduce the errors caused by correlated variables and the 4081 Levenberg-Marquardt algorithm to up-weight diagonal Hessian terms when 4082 refinement s failto lower χ<sup>2</sup>. <o:p></o:p></span></p>4348 Levenberg-Marquardt algorithm to up-weight diagonal Hessian terms when a 4349 refinement step fails to lower χ<sup>2</sup>. <o:p></o:p></span></p> 4083 4350 4084 4351 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4085 margin-left:1.0in;text-indent:-.25in;mso-list:l1 2level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4352 margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 4086 4353 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4087 4354 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4088 4355 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4089 4356 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>analytic 4090 Jacobian: This uses a numpy-provided <i>leastsq</i> minimizer, which not 4091 applicable for problem with a large number of histograms as it requires much 4092 more memory than the Hessian routines. This because it creates a Jacobian 4093 matrix that is shaped N x M (N parameters x M observations) while the Hessian 4094 methods create a Jacobian matrix only each histogram. <o:p></o:p></span></p> 4357 Jacobian: This uses a <span class=SpellE>numpy</span>-provided <span 4358 class=SpellE><i>leastsq</i></span> minimizer, which not applicable for problem with 4359 <span class=GramE>a large number of</span> histograms as it requires much more 4360 memory than the Hessian routines. This because it creates a Jacobian matrix (J) 4361 that is shaped N x M (N parameters x M observations) while the Hessian method 4362 create a Jacobian matrix only for each histogram; the N x N Hessian is the made 4363 from summing the J x J<sup>T</sup> products across the histograms<o:p></o:p></span></p> 4095 4364 4096 4365 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4097 margin-left:1.0in;text-indent:-.25in;mso-list:l1 2level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4366 margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 4098 4367 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4099 4368 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span 4100 4369 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4101 4370 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>numeric: 4102 This also uses the numpy <i>leastsq</i> minimizer, and is also not applicable4103 for larger problems. Unlike, the "analytic Jacobian", numerical 4104 derivatives are computed rather than use the analytical derivatives that are 4105 coded directly into GSAS-II. This will be slower than the analytical4106 derivatives and will is often less accurate which results in slower 4107 convergence. <i>It is typically used for code development to check the accuracy 4108 of the analytical derivative formulations. </i><o:p></o:p></span></p>4371 This also uses the <span class=SpellE>numpy</span> <span class=SpellE><i>leastsq</i></span> 4372 minimizer and is also not applicable for larger problems. Unlike, the 4373 "analytic Jacobian", numerical derivatives are computed rather than 4374 use the analytical derivatives that are coded directly into GSAS-II. This will 4375 be slower than the analytical derivatives and will is often less accurate which 4376 results in slower convergence. <i>It is typically used for code development to 4377 check the accuracy of the analytical derivative formulations. </i><o:p></o:p></span></p> 4109 4378 4110 4379 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4111 margin-left:1.0in;text-indent:-.25in;mso-list:l1 2level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span4380 margin-left:1.0in;text-indent:-.25in;mso-list:l14 level1 lfo2;tab-stops:list .5in'><![if !supportLists]><span 4112 4381 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:Symbol; 4113 4382 mso-fareast-font-family:Symbol;mso-bidi-font-family:Symbol'><span … … 4121 4390 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4122 4391 "Times New Roman"'>Note that the Jacobian refinement tools are the Fortran 4123 MINPACK <i>lmdif</i> and <i>lmder</i> algorithms wrapped in python as provided 4124 in the Scipy package. The Hessian routines were developed for GSAS-II based on 4125 routines in numpy and scipy and using the material in Numerical Recipes (Press, 4126 Flannery, Teulosky & Vetterling) for the Levenberg-Marquardt. The purpose 4127 is to minimize the sum of the squares of M nonlinear functions in N variables 4128 by a modification of the Levenberg-Marquardt algorithm. The lmdif and lmder 4129 routines were written by Burton S. Garbow, Kenneth E. Hillstrom, Jorge J. More 4130 (Argonne National Laboratory, 1980). <o:p></o:p></span></p> 4392 MINPACK <span class=SpellE><i>lmdif</i></span> and <span class=SpellE><i>lmder</i></span> 4393 algorithms wrapped in python as provided in the <span class=SpellE>numpy</span>/<span 4394 class=SpellE>Scipy</span> package. The Hessian routines were developed for 4395 GSAS-II based on routines in <span class=SpellE>numpy</span> and <span 4396 class=SpellE>scipy</span> and used material from Numerical Recipes (Press, 4397 Flannery, <span class=SpellE>Teulosky</span> & <span class=SpellE>Vetterling</span>) 4398 for the Levenberg-Marquardt algorithm. The <span class=SpellE>lmdif</span> and <span 4399 class=SpellE>lmder</span> routines were written by Burton S. <span 4400 class=SpellE>Garbow</span>, Kenneth E. <span class=SpellE>Hillstrom</span>, Jorge 4401 J. More (Argonne National Laboratory, 1980). <o:p></o:p></span></p> 4131 4402 4132 4403 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: 4133 "Times New Roman"'>Min delta-M/M</span></b><span style='mso-fareast-font-family:4134 "Times New Roman"'> <o:p></o:p></span></p>4404 "Times New Roman"'>Min <span class=GramE>delta-M</span>/M</span></b><span 4405 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 4135 4406 4136 4407 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4137 4408 "Times New Roman"'>A refinement will stop when the change in the minimization 4138 function (M=Σ[w(Io-Ic)<sup>2</sup>]) is less than this value. The allowed range 4139 is 10<sup>-9</sup> to 1.0, with a default of 0.001. A value of 1.0 stops the 4140 refinement after a single cycle. Values less than 10<sup>-4</sup> cause 4141 refinements to continue even if there is no meaningful improvement. <o:p></o:p></span></p> 4409 function (M=Σ[w(Io-<span class=SpellE>Ic</span>)<sup>2</sup>]) is less than 4410 this value. The allowed range is 10<sup>-9</sup> to 1.0, with a default of 4411 0.001. A value of 1.0 stops the refinement after a single cycle. Values less 4412 than 10<sup>-4</sup> cause refinements to continue even if there is no 4413 meaningful improvement. <o:p></o:p></span></p> 4142 4414 4143 4415 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4155 4427 4156 4428 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4157 "Times New Roman"'>Note that here λ is the Marquardt coefficient, where a 4158 weight of 1+λ is applied to the diagonal elements of the Hessian. When λ is 4159 large, this down-weights the significance of the off-diagonal terms in the 4160 Hessian. Thus, when λ is large, the refinement is effectively one of 4161 steepest-descents, where correlation between variables is ignored. Note that 4162 steepest-descents minimization is typically slow and may not always find the 4163 local minimum. This is only used when with the "analytical Hessian" 4164 minimizer isselected. <o:p></o:p></span></p>4429 "Times New Roman"'>Note that here λ is the Marquardt coefficient, where a weight 4430 of 1+λ is applied to the diagonal elements of the Hessian. When λ is large, 4431 this down-weights the significance of the off-diagonal terms in the Hessian. 4432 Thus, when λ is large, the refinement is effectively one of <span class=GramE>steepest-descents</span>, 4433 where correlation between variables is ignored. Note that steepest-descents 4434 minimization is typically slow and may not always find the local minimum. This 4435 is only used when with the "analytical Hessian" minimizer is 4436 selected. <o:p></o:p></span></p> 4165 4437 4166 4438 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4172 4444 the same. Default is 10<sup>-6</sup>. Make larger to where problems occur due 4173 4445 to correlation. This is used only with the "analytical Hessian" and 4174 "Hessian SVD" minimizers. <o:p></o:p></span></p> 4446 "Hessian SVD" minimizers.<o:p></o:p></span></p> 4447 4448 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: 4449 "Times New Roman"'>Initial shift factor<o:p></o:p></span></b></p> 4450 4451 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4452 "Times New Roman"'>This provides an initial scaling (“damping”) for the first 4453 cycle of refinement. Only available for “analytic Jacobian” and “numeric” 4454 minimizers. <o:p></o:p></span></p> 4175 4455 4176 4456 <p style='margin-left:.75in'><a name=SingleXtlSettings></a><u>Single Crystal:</u> … … 4188 4468 4189 4469 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: 4190 "Times New Roman"'>Min obs/sig</span></b><span style='mso-fareast-font-family:4191 "Times New Roman"'> <o:p></o:p></span></p>4470 "Times New Roman"'>Min <span class=SpellE>obs</span>/sig</span></b><span 4471 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 4192 4472 4193 4473 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 4209 4489 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4210 4490 "Times New Roman"'>Removes reflections that are very poorly fit. Should be used 4211 only with extreme care, since poorly-fit reflections could be an indication4212 that the structure is wrong. <o:p></o:p></span></p>4491 only with extreme care, since <span class=GramE>poorly-fit</span> reflections 4492 could be an indication that the structure is wrong. <o:p></o:p></span></p> 4213 4493 4214 4494 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4255 4535 4256 4536 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4257 "Times New Roman"'>Normally, in a sequential histograms are fit in the order4258 they are in the data tree (which can be reordered by dragging tree items), but 4259 when this option is selected, the sequential fit is performed with the last 4260 tree entry first. <o:p></o:p></span></p>4537 "Times New Roman"'>Normally, in <span class=GramE>a sequential refinement 4538 histograms</span> are fit in the order they are in the data tree (which can be 4539 reordered by dragging tree items), but when this option is selected, the 4540 sequential fit is performed with the last tree entry first. <o:p></o:p></span></p> 4261 4541 4262 4542 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4269 4549 for each refinement will be the results from fitting the previous. This works 4270 4550 well for parametric experiments where parameters such as the lattice parameters 4271 change gradually over the course of successive measurements. This option is usually 4272 used only for the initial refinement after a sequential fit is started and the 4273 setting is reset once that refinement is completed. For subsequent refinements, 4274 it is usually better to start with the results from the previous fit. <o:p></o:p></span></p> 4551 change gradually over the course of successive measurements. This option is 4552 usually used only for the initial refinement after a sequential fit is started 4553 and the setting is cleared once that refinement is completed. For subsequent 4554 refinements, it is usually better to start with the results from the previous 4555 fit. <o:p></o:p></span></p> 4275 4556 4276 4557 <p class=MsoNormal style='margin-left:1.0in'><b><span style='mso-fareast-font-family: … … 4305 4586 information; the GSASII Plots window ‘Covariance’ shows a graphical 4306 4587 representation of the variance-covariance matrix. A text window is displayed 4307 with statistical values and goodness of fit parameters. </p> 4588 with statistical values and goodness of fit parameters. At the bottom of this 4589 list is a button to display a horizontal bar chart of the shift in each 4590 parameter value between the beginning of the refinement and the end divided by 4591 the standard uncertainty from the last refinement cycle.</p> 4308 4592 4309 4593 <h5 style='margin-left:.5in'>What is plotted here?</h5> … … 4317 4601 4318 4602 <p style='margin-left:1.0in'>Move the mouse cursor across the plot. If on a 4319 diagonal cell, the parameter name, value and esd is shown both as a tool tip4320 and in the right-hand portion of the status bar. If the cursor is off the 4321 diagonal, the two parameter names and their covariance are shown in the tool 4322 tip and the status bar. </p>4603 diagonal cell, the parameter name, value and <span class=SpellE>esd</span> is 4604 shown both as a tool tip and in the right-hand portion of the status bar. If 4605 the cursor is off the diagonal, the two parameter names and their covariance 4606 are shown in the tool tip and the status bar. </p> 4323 4607 4324 4608 <p style='margin-left:1.0in'>Use the Zoom and Pan buttons to focus on some … … 4327 4611 <p style='margin-left:1.0in'>Press ‘s’ – A color scheme selection dialog is 4328 4612 shown. Select a color scheme and press OK, the new color scheme will be 4329 plotted. The default is ‘ RdYlGn’. </p>4613 plotted. The default is ‘<span class=SpellE>RdYlGn</span>’. </p> 4330 4614 4331 4615 <p style='margin-left:1.0in'>Press ‘p’ – Saves the covariance values in a text … … 4339 4623 <p class=MsoNormal style='margin-left:.5in'>This window shows the constraints 4340 4624 to be used in a refinement. Constraints are divided with a tab for each type: 4341 Phase, Histogram/Phase, Histogram, Global and Sym-Generated. Note that the4342 standard parameters in GSAS-II are divided into three classes and appear 4343 respectively on the Phase, Histogram and Histogram/Phase tabs: </p>4625 Phase, Histogram/Phase, Histogram, Global and <span class=SpellE>Sym</span>-Generated. 4626 Note that the standard parameters in GSAS-II are divided into three classes and 4627 appear respectively on the Phase, Histogram and Histogram/Phase tabs: </p> 4344 4628 4345 4629 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 4349 4633 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4350 4634 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those 4351 pertaining to quantities in each phase (naming pattern "</span><tt><i><span 4352 style='font-size:10.0pt'>p</span></i></tt><tt><span style='font-size:10.0pt'>::<i>name</i></span></tt><span 4353 style='mso-fareast-font-family:"Times New Roman"'>"); examples include 4354 atom coordinates, thermal motion and site fraction parameters; <o:p></o:p></span></p> 4635 pertaining to quantities in each phase (naming pattern "</span><span 4636 class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span 4637 style='font-size:10.0pt'>::</span></tt></span><tt><i><span style='font-size: 4638 10.0pt'>name</span></i></tt><span style='mso-fareast-font-family:"Times New Roman"'>"); 4639 examples include atom coordinates, thermal motion and site fraction parameters; 4640 <o:p></o:p></span></p> 4355 4641 4356 4642 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 4360 4646 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4361 4647 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>those 4362 pertaining to quantities in each histogram (naming pattern ":</span><tt><i><span 4363 style='font-size:10.0pt'>h</span></i></tt><tt><span style='font-size:10.0pt'>:<i>name</i></span></tt><span 4364 style='mso-fareast-font-family:"Times New Roman"'>"); such parameters are 4365 those that depend only on the data set the scale factor and profile 4366 coefficients (e.g. U, V, W, X and Y); <o:p></o:p></span></p> 4648 pertaining to quantities in each histogram (naming pattern ":</span><span 4649 class=SpellE><tt><i><span style='font-size:10.0pt'>h</span></i></tt><tt><span 4650 style='font-size:10.0pt'>:<i>name</i></span></tt></span><span style='mso-fareast-font-family: 4651 "Times New Roman"'>"); such parameters are those that depend only on the 4652 data set: the scale factor and profile coefficients (<span class=GramE>e.g.</span> 4653 U, V, W, X and Y); <o:p></o:p></span></p> 4367 4654 4368 4655 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 4372 4659 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4373 4660 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>and 4374 those pertaining to quan itities defined for each histogram in each phase4375 (namingpattern "</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span4661 those pertaining to quantities defined for each histogram in each phase (naming 4662 pattern "</span><tt><i><span style='font-size:10.0pt'>p</span></i></tt><tt><span 4376 4663 style='font-size:10.0pt'>:<i>h</i>:<i>name</i></span></tt><span 4377 4664 style='mso-fareast-font-family:"Times New Roman"'>"); these parameters are 4378 4665 quantities that can be dependent on both the phase properties and the sample or 4379 4666 dataset used for the measurement. Examples include phase fractions and 4380 sample-broadening coefficients such as microstrain and crystallite size. <o:p></o:p></span></p> 4667 sample-broadening coefficients such as <span class=SpellE>microstrain</span> 4668 and crystallite size; they are found in the Data tab for each phase.<o:p></o:p></span></p> 4381 4669 4382 4670 <p class=MsoNormal style='margin-left:.5in'>The following types of constraints … … 4390 4678 "Times New Roman"'>Use this to prevent a parameter from being refined. Most 4391 4679 valuable when refinement of a parameter is selected in a group for refinement 4392 (such as x, y & z for an atom or unit cell parameters) . For example of the4393 use of this, if the space group for a phase has a polar axis (e.g.the <i>b</i>-axis4394 in P2<sub>1</sub>), then origin with respect to <i>b</i> is arbitrary and it is4395 not possible to refine the y coordinates for all atoms. Place a Hold on any one 4396 y coordinate to keep the structure from drifting up or down the y-axis during 4397 refinement. <o:p></o:p></span></p>4680 (such as x, y & z for an atom or unit cell parameters) and one must be 4681 fixed. For example, if the space group for a phase has a polar axis (e.g., the <i>b</i>-axis 4682 in P2<sub>1</sub>), then the origin with respect to <i>b</i> is arbitrary and 4683 it is not possible to refine the y coordinates for all atoms. Place a Hold on 4684 any one atom y coordinate to keep the structure from drifting up or down the 4685 y-axis during refinement. <o:p></o:p></span></p> 4398 4686 4399 4687 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 4406 4694 for the applied shifts, not the actual coordinate values) Examples for typical 4407 4695 use are sets of atoms that should be constrained to have the same displacement 4408 paramaters (aka thermal motion,Uiso, etc.) or sets of profile coefficients 4409 U,V,W across multiple data sets. Note that the first selected parameter is 4410 treated as independent and the remainder are "slaved" to that 4411 parameter as "dependent parameters." All parameters in an equivalence 4412 must be varied. If any parameter is not varied or is given a "hold," 4413 a warning is displayed and none of the parameters are refined. <o:p></o:p></span></p> 4696 parameters (aka thermal motion, <span class=SpellE>Uiso</span>, etc.) or sets 4697 of profile coefficients <span class=GramE>U,V</span>,W across multiple data 4698 sets. Note that the first selected parameter is treated as independent, and the 4699 remainder are "slaved" to that parameter as "dependent 4700 parameters." All parameters in an equivalence must be varied. If any 4701 parameter is not varied or is given a "hold," a warning is displayed 4702 and none of the parameters are refined. <o:p></o:p></span></p> 4414 4703 4415 4704 <p class=MsoNormal style='margin-left:.75in'><b><span style='mso-fareast-font-family: … … 4420 4709 "Times New Roman"'>Defines a set of parameters whose sum (with possible 4421 4710 non-unitary multipliers) will be equal to a constant. For example, a common use 4422 for this is to specify the sum of occupancies for atoms sharing a site have a sum4423 fixed to unity or so that the sum of occupancies for an atom type that is4424 occurs on several sites is fixed to match a comp sition-determined value. Note4711 for this is to specify the sum of occupancies for atoms sharing a site have a 4712 sum fixed to unity or so that the sum of occupancies for an atom type that is 4713 occurs on several sites is fixed to match a composition-determined value. Note 4425 4714 that all parameters in the equation are considered as "dependent 4426 4715 parameters." If a parameter in a constraint equation is held or is not … … 4433 4722 4434 4723 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4435 "Times New Roman"'>appear similar to constraint equations in that they define a 4436 set of parameters and multipliers, but rather than specifying a value for the 4437 expression, a new parameter is assigned to that sum and these constraints have 4438 a very different function. This replaces a degree of freedom from the original 4439 variables with a new one that modifies the parameters where the shift is 4440 applied according to the ratio specified in the expression. This can be used to 4441 create new parameters that redefine the relationships between items such as 4442 coordinates or magnetic moments. The new parameter may optionally be named by 4443 the user. The new var expression creates a new global parameter, where that new 4444 parameter is independent, while all the parameters in the expression are 4445 considered as dependent. The settings of the refine flags for the dependent 4446 parameters is not used. Only if the new var parameter is marked as refine then 4447 it will be refined. However, if any dependent variable is set as 4448 "hold," the new var parameter will not be refined. <o:p></o:p></span></p> 4724 "Times New Roman"'>These are <span class=GramE>similar to</span> constraint 4725 equations in that they define a set of parameters and multipliers, but rather 4726 than specifying a value for the expression, a new parameter is assigned to that 4727 sum and these constraints have a very different function. This replaces a 4728 degree of freedom from the original variables with a new one that modifies the 4729 parameters where the shift is applied according to the ratio specified in the 4730 expression. This can be used to create new parameters that redefine the 4731 relationships between items such as coordinates or magnetic moments. The new 4732 parameter may optionally be named by the user. The new var expression creates a 4733 new global parameter, where that new parameter is independent, while all the 4734 parameters in the expression are considered as dependent. The setting of the 4735 refine flags for the dependent parameters is not used. Only if the new var 4736 parameter is marked as refine then it will be refined. However, if any 4737 dependent variable is set as "hold," the new var parameter will not be 4738 refined. <o:p></o:p></span></p> 4449 4739 4450 4740 <p class=MsoNormal style='margin-left:.5in'>Note that when new var and 4451 4741 constraint equation constraints are defined, they create new global parameters. 4452 Constraints on these will be rare, but can be managed on the Globals tab. 4453 Finally, some constraints are defined automatically based on restrictions 4454 determined by space group symmetry. These constraints can be seen, but not 4455 changed, using the Sym-Generated tab. Other constraints (holds) will be created 4456 when rigid bodies are specified. </p> 4742 Constraints on these will be rare, but can be managed on the <span 4743 class=SpellE>Globals</span> tab. Finally, some constraints are defined 4744 automatically based on restrictions determined by space group symmetry. These 4745 constraints can be seen, but not changed, using the <span class=SpellE>Sym</span>-Generated 4746 tab. Other constraints (holds) will be created when rigid bodies are specified. 4747 </p> 4748 4749 <p class=MsoNormal style='margin-left:.5in'>New Var constraints are generated 4750 when <a href="https://iso.byu.edu/iso/isodistort.php">ISODISTORT</a> is used to 4751 develop mode distortions from a comparison of a high symmetry parent structure 4752 (<span class=GramE>e.g.</span> cubic perovskite) with a distorted child 4753 substructure. They are developed for the phase imported from the special <span 4754 class=SpellE>cif</span> file produced by ISODISTORT from a mode distortion 4755 analysis. </p> 4457 4756 4458 4757 <h5 style='margin-left:.5in'>What can I do here?</h5> 4459 4758 4460 4759 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4461 margin-left:1.25in;text-indent:-.25in;mso-list:l 8level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span4760 margin-left:1.25in;text-indent:-.25in;mso-list:l9 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span 4462 4761 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4463 4762 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4466 4765 4467 4766 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4468 margin-left:1.25in;text-indent:-.25in;mso-list:l 8level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span4767 margin-left:1.25in;text-indent:-.25in;mso-list:l9 level1 lfo4;tab-stops:list .5in'><![if !supportLists]><span 4469 4768 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4470 4769 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4473 4772 4474 4773 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4475 margin-left:1.75in;text-indent:-.25in;mso-list:l 8level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4774 margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4476 4775 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4477 4776 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4485 4784 4486 4785 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4487 margin-left:1.75in;text-indent:-.25in;mso-list:l 8level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4786 margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4488 4787 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4489 4788 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4491 4790 style='mso-fareast-font-family:"Times New Roman"'>Add equivalence</span></b><span 4492 4791 style='mso-fareast-font-family:"Times New Roman"'>: Select the independent 4493 parameters and press OK; a second dialog box will appear with only those 4494 parameters that can be made equivalent to the first one. Choose those and press 4495 OK. Cancel in either dialog will cancel the operation. The equivalenced 4496 parameters willshow as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0;4497 usually M1=1.0 and M2=-1.0 ,but can be changed via the ‘Edit’ button. The4792 parameters and press OK; a second dialog box will appear with only those parameters 4793 that can be made equivalent to the first one. Choose those and press OK. Cancel 4794 in either dialog will cancel the operation. The equivalenced parameters will 4795 show as an equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0; 4796 usually M1=1.0 and M2=-1.0 but can be changed via the ‘Edit’ button. The 4498 4797 equation(s) are shown in the window tagged by ‘EQUIV’ to mark it as an 4499 4798 equivalence assignment. <o:p></o:p></span></p> 4500 4799 4501 4800 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4502 margin-left:1.75in;text-indent:-.25in;mso-list:l 8level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4801 margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4503 4802 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4504 4803 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4507 4806 style='mso-fareast-font-family:"Times New Roman"'>: If selected, a dialog box 4508 4807 will appear with a list of the available parameters. Select one and press OK; a 4509 second dialog box will appear with only those parameters that can be used in a constraint4510 with the first one. Choose those and press OK. Cancel in either dialog will 4511 cancel the operation. The equivalenced parameters will show as an equation of 4512 the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+…=C; the 4513 multipliers M1, M2, … and C can be changed via the ‘Edit’ button. The equation 4514 is shown in the window tagged by ‘CONSTR’ to mark it as a constraint equation 4515 assignment. <o:p></o:p></span></p>4808 second dialog box will appear with only those parameters that can be used in a 4809 constraint with the first one. Choose those and press OK. Cancel in either 4810 dialog will cancel the operation. The equivalenced parameters will show as an 4811 equation of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>+…=C; 4812 the multipliers M1, M2, … and C can be changed via the ‘Edit’ button. The 4813 equation is shown in the window tagged by ‘CONSTR’ to mark it as a constraint 4814 equation assignment. <o:p></o:p></span></p> 4516 4815 4517 4816 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4518 margin-left:1.75in;text-indent:-.25in;mso-list:l 8level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4817 margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4519 4818 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4520 4819 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4529 4828 4530 4829 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4531 margin-left:1.75in;text-indent:-.25in;mso-list:l 8level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4830 margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4532 4831 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4533 4832 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4535 4834 style='mso-fareast-font-family:"Times New Roman"'>Make atoms equivalent</span></b><span 4536 4835 style='mso-fareast-font-family:"Times New Roman"'>: This provides a shortcut 4537 for establishing constraints when two share a single site. Coordinates and Uiso4538 values are constrained to be the same and site fractions are constrained to add 4539 to 1. <o:p></o:p></span></p>4836 for establishing constraints when two share a single site. Coordinates and <span 4837 class=SpellE>Uiso</span> values are constrained to be the same and site 4838 fractions are constrained to add to 1. <o:p></o:p></span></p> 4540 4839 4541 4840 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 4542 margin-left:1.75in;text-indent:-.25in;mso-list:l 8level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span4841 margin-left:1.75in;text-indent:-.25in;mso-list:l9 level2 lfo4;tab-stops:list 1.0in'><![if !supportLists]><span 4543 4842 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 4544 4843 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 4558 4857 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4559 4858 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show 4560 Errors </span></b><span style='mso-fareast-font-family:"Times New Roman"'>:4561 this button will be active if serious errors -- that would prevent a refinement 4562 frombeing performed -- are encountered processing the constraints. <o:p></o:p></span></p>4859 Errors</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: this 4860 button will be active if serious errors -- that would prevent a refinement from 4861 being performed -- are encountered processing the constraints. <o:p></o:p></span></p> 4563 4862 4564 4863 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 4568 4867 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4569 4868 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show 4570 Warnings 4869 Warnings</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: 4571 4870 this button will be active if correctable problems are encountered in 4572 4871 processing the constraints, such as a constraint being rejected because a … … 4580 4879 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4581 4880 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Show 4582 Generated Constraints 4881 Generated Constraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: 4583 4882 After constraints have been processed, a series of relationships are developed 4584 4883 to determine new variables from the current parameters and "inverse" … … 4593 4892 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 4594 4893 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Delete 4595 Selected 4894 Selected</span></b><span style='mso-fareast-font-family:"Times New Roman"'>: 4596 4895 This button will cause all the selected constraints on the current tab to be 4597 4896 deleted. <o:p></o:p></span></p> … … 4606 4905 parameters keyed to a particular constraint number. When sequential refinement 4607 4906 is selected (via the <a href="#Controls">Controls tree item</a>), it becomes 4608 possible to define constraints of form "<tt><i><span style='font-size: 4609 10.0pt'>p</span></i></tt>:*:<tt><i><span style='font-size:10.0pt'>name</span></i></tt>" 4610 and ":*:<tt><i><span style='font-size:10.0pt'>name</span></i></tt>" 4611 (where "<tt><i><span style='font-size:10.0pt'>p</span></i></tt>" is a 4612 phase number and <tt><i><span style='font-size:10.0pt'>name</span></i></tt> is 4613 a parameter name). The "*" here is called a wildcard and in a constraint 4614 or equivalence will cause that to be used for every histogram in turn. </p> 4907 possible to define constraints of form "<span class=GramE><tt><i><span 4908 style='font-size:10.0pt'>p</span></i></tt>:*</span>:<tt><i><span 4909 style='font-size:10.0pt'>name</span></i></tt>" and ":*:<tt><i><span 4910 style='font-size:10.0pt'>name</span></i></tt>" (where "<tt><i><span 4911 style='font-size:10.0pt'>p</span></i></tt>" is a phase number and <tt><i><span 4912 style='font-size:10.0pt'>name</span></i></tt> is a parameter name). The 4913 "*" here is called a wildcard, and in a constraint or equivalence 4914 will cause that to be used for every histogram in turn. </p> 4615 4915 4616 4916 <p class=MsoNormal style='margin-left:.75in'> </p> … … 4641 4941 histogram number will be ignored and constraints with a "*" where for 4642 4942 a histogram number will be used. Note that constraints on phase parameters (of 4643 form "</span>< tt><i><span style='font-size:10.0pt'>p</span></i></tt><span4644 style='mso-fareast-font-family:"Times New Roman"'>::</span>< tt><i><span4943 form "</span><span class=GramE><tt><i><span style='font-size:10.0pt'>p</span></i></tt><span 4944 style='mso-fareast-font-family:"Times New Roman"'>::</span></span><tt><i><span 4645 4945 style='font-size:10.0pt'>name</span></i></tt><span style='mso-fareast-font-family: 4646 4946 "Times New Roman"'>" -- without a histogram number specified) will be used … … 4662 4962 unsatisfiable conflict. <o:p></o:p></span></p> 4663 4963 4664 <p class=MsoNormal style='margin-left:.75in'>Also included when asequential4665 refinement sis selected is a menu button labeled <b>"Selected4964 <p class=MsoNormal style='margin-left:.75in'>Also included when sequential 4965 refinement is selected is a menu button labeled <b>"Selected 4666 4966 histogram."</b> With this it is possible to look at constraint problems 4667 4967 when processing a specific histogram. </p> … … 4672 4972 4673 4973 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 4674 "Times New Roman"'>This window shows the restraints to be used in a refinement .4675 It is organized into several tabbed pages, one page for each type of restraint. 4676 Restraints are developed for an individual phase and act as additional4677 observations to be “fitted” during the refinement.<o:p></o:p></span></p>4974 "Times New Roman"'>This window shows the restraints to be used in a refinement 4975 for each phase (if more than one). It is organized into several tabbed pages, one 4976 page for each type of restraint. Restraints are developed for an individual 4977 phase and act as additional observations to be “fitted” during the refinement.<o:p></o:p></span></p> 4678 4978 4679 4979 <h5 style='margin-left:.5in;tab-stops:125.25pt'><span style='mso-fareast-font-family: … … 4693 4993 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4694 4994 style='mso-fareast-font-family:"Times New Roman"'>You can change the <b 4695 style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used to4696 scale the weights for the entire set of restraints of this type. Default value 4697 for the weight factor is 1.0.<o:p></o:p></span></p>4995 style='mso-bidi-font-weight:normal'>Restraint weight factor</b> – this is used 4996 to scale the weights for the entire set of restraints of this type. Default 4997 value for the weight factor is 1.0.<o:p></o:p></span></p> 4698 4998 4699 4999 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 4717 5017 style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of 4718 5018 restraints and change individual values; grayed out regions cannot be changed. 4719 The ‘calc’ values are determined from the atom positions in your structure, 4720 ‘obs’ values are the target values for the restraint and ‘esd’ is the 4721 uncertainty used to weight the restraint in the refinement (multiplied bythe4722 weight factor).<o:p></o:p></span></p>5019 The ‘calc’ values are determined from the atom positions in your structure, ‘<span 5020 class=SpellE>obs</span>’ values are the target values for the restraint and ‘<span 5021 class=SpellE>esd</span>’ is the uncertainty used to weight the restraint in the 5022 refinement (multiplied by the weight factor).<o:p></o:p></span></p> 4723 5023 4724 5024 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: … … 4734 5034 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 4735 5035 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4736 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select 4737 phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4738 active if there is more than one phase in your project. A dialog box will 4739 appear with a list of the phases, select the one you want for restraint 4740 development.<o:p></o:p></span></p> 5036 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 5037 restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 5038 this takes you through a sequence of dialog boxes which ask for the identities 5039 of the atoms involved in the restraint and the value to be assigned to the 5040 restraint. The <span class=SpellE>esd</span> is given a default value which can 5041 be changed after the restraints are created.<o:p></o:p></span></p> 4741 5042 4742 5043 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: … … 4745 5046 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4746 5047 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 4747 res traints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –4748 this takes you through a sequence of dialog boxes which ask for the identities 4749 of the atoms involved in the restraint and the value to be assigned to the 4750 restraint. The esd is given a default value which can be changed after the 4751 restraints are created.<o:p></o:p></span></p>5048 residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 5049 – if the phase is a ‘macromolecule’ then develop the restraints from a selected 5050 ‘macro’ file based on those used in GSAS for this purpose. A file dialog box is 5051 shown directed to /<span class=SpellE>GSASIImacros</span>; be sure to select 5052 the correct file.<o:p></o:p></span></p> 4752 5053 4753 5054 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: … … 4756 5057 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4757 5058 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Add 4758 residue restraints</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 4759 – if the phase is a ‘macromolecule’ then develop the restraints from a selected 4760 ‘macro’ file based on those used in GSAS for this purpose. A file dialog box is 4761 shown directed to /GSASIImacros; be sure to select the correct file.<o:p></o:p></span></p> 5059 MOGUL restraints </span></b><span style='mso-fareast-font-family:"Times New Roman"'>– 5060 add restraints in the style of the MOGUL program<o:p></o:p></span></p> 4762 5061 4763 5062 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: … … 4770 5069 style='mso-bidi-font-weight:normal'>Torsion restraints</b>’ or ‘<b 4771 5070 style='mso-bidi-font-weight:normal'>Ramachandran restraints</b>’, then a plot 4772 will be made of the restraint distribution; torsions as 1-D plots of angle vs. 4773 pseudopotential energy and Ramachandran ones as 2-D plot of psi vs phi. In each 4774 case a dialog box will appear asking for the residue types or specific torsion 4775 angles to plot. Each plot will show the observed distribution (blue) obtained 4776 from a wide variety of high resolution protein structures and those found (red 4777 dots) for your structure. The restraints are based on a pseudopotential (red 4778 c urve or contours – favorable values at the peaks) which has been developed4779 from theobserved distributions for each residue type.<o:p></o:p></span></p>5071 will be made of the restraint distribution; torsions as 1-D plots of angle vs. pseudopotential 5072 energy and Ramachandran ones as 2-D plot of psi vs phi. In each case a dialog 5073 box will appear asking for the residue types or specific torsion angles to 5074 plot. Each plot will show the observed distribution (blue) obtained from a wide 5075 variety of high-resolution protein structures and those found (red dots) for 5076 your structure. The restraints are based on a pseudopotential (red curve or 5077 contours – favorable values at the peaks) which has been developed from the 5078 observed distributions for each residue type.<o:p></o:p></span></p> 4780 5079 4781 5080 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: … … 4785 5084 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change 4786 5085 value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this 4787 changes the ‘ obsd’ value for selected restraints; a dialog box will appear4788 asking for the new value. <o:p></o:p></span></p>5086 changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a 5087 dialog box will appear asking for the new value. <o:p></o:p></span></p> 4789 5088 4790 5089 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: … … 4793 5092 style='font:7.0pt "Times New Roman"'> 4794 5093 </span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span 4795 style='mso-fareast-font-family:"Times New Roman"'>Change esd</span></b><span4796 style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘ esd’4797 value for selected restraints; a dialog box will appear asking for the new 4798 value.<o:p></o:p></span></p>5094 style='mso-fareast-font-family:"Times New Roman"'>Change <span class=SpellE>esd</span></span></b><span 5095 style='mso-fareast-font-family:"Times New Roman"'> – this changes the ‘<span 5096 class=SpellE>esd</span>’ value for selected restraints; a dialog box will 5097 appear asking for the new value.<o:p></o:p></span></p> 4799 5098 4800 5099 <p class=MsoListParagraphCxSpLast style='margin-left:1.5in;mso-add-space:auto; … … 4822 5121 4823 5122 <p class=MsoListParagraphCxSpFirst style='margin-left:1.0in;mso-add-space:auto; 4824 text-indent:-.25in;mso-list:l1 5level1 lfo7'><![if !supportLists]><span5123 text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span 4825 5124 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 4826 5125 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4831 5130 4832 5131 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4833 auto;text-indent:-.25in;mso-list:l1 5level1 lfo7'><![if !supportLists]><span5132 auto;text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span 4834 5133 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 4835 5134 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4836 5135 style='mso-fareast-font-family:"Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight: 4837 normal'>Edit </b>’ – the entries listed below depend on which type of rigid body4838 is selected.<o:p></o:p></span></p>5136 normal'>Edit Vector Body</b>’ or <b>‘Edit Residue Body’</b> – the entries 5137 listed below depend on which type of rigid body is selected.<o:p></o:p></span></p> 4839 5138 4840 5139 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4841 auto;text-indent:-.25in;mso-list:l1 5level2 lfo7'><![if !supportLists]><b5140 auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><b 4842 5141 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'><span 4843 5142 style='mso-list:Ignore'>a.<span style='font:7.0pt "Times New Roman"'> … … 4852 5151 4853 5152 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4854 auto;text-indent:-.25in;mso-list:l1 5level2 lfo7'><![if !supportLists]><span5153 auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><span 4855 5154 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 4856 5155 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4858 5157 XYZ</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4859 5158 (Residue rigid bodies) this reads a text file containing a set of Cartesian 4860 coordinates describing a rigid body model. Each line has atom type ( e.g. C, Na,4861 etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p>5159 coordinates describing a rigid body model. Each line has atom type (<span 5160 class=GramE>e.g.</span> C, Na, etc.) and Cartesian X, Y and Z.<o:p></o:p></span></p> 4862 5161 4863 5162 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4864 auto;text-indent:-.25in;mso-list:l1 5level2 lfo7'><![if !supportLists]><span5163 auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><span 4865 5164 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 4866 5165 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b 4867 5166 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Define 4868 5167 sequence</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4869 (Residue rigid bodies) this defines a variable torsion angle in a sequence of 4870 dialog boxes. The first one asks for the origin and the second asks for the 4871 pivot atom for the torsion from the nearest neighbors to the origin atom; the 4872 atoms that ride on the selected torsion are automatically found from their bond 4873 lengths.<o:p></o:p></span></p> 5168 (Residue rigid bodies) this defines a variable torsion angle in a sequence of dialog 5169 boxes. The first one asks for the origin and the second asks for the pivot atom 5170 for the torsion from the nearest neighbors to the origin atom; the atoms that 5171 ride on the selected torsion are automatically found from their bond lengths.<o:p></o:p></span></p> 4874 5172 4875 5173 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space: 4876 auto;text-indent:-.25in;mso-list:l1 5level2 lfo7'><![if !supportLists]><span5174 auto;text-indent:-.25in;mso-list:l17 level2 lfo7'><![if !supportLists]><span 4877 5175 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 4878 5176 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 4880 5178 residues</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – 4881 5179 (Residue rigid bodies) this reads a predetermined macro file that contains 4882 standard (Engh & Huber) coordinates for the amino acids found in natural 4883 proteins along with predetermined variable torsion angle definitions.<o:p></o:p></span></p> 5180 standard (<span class=SpellE>Engh</span> & Huber) coordinates for the amino 5181 acids found in natural proteins along with predetermined variable torsion angle 5182 definitions.<o:p></o:p></span></p> 4884 5183 4885 5184 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 4886 auto;text-indent:-.25in;mso-list:l1 5level1 lfo7'><![if !supportLists]><span5185 auto;text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span 4887 5186 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 4888 5187 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4889 5188 style='mso-fareast-font-family:"Times New Roman"'>Once a rigid body is defined 4890 you can plot it, change its name or manipulate any torsion angle to see the4891 effect on the plot.<o:p></o:p></span></p>5189 you can plot it, change its <span class=GramE>name</span> or manipulate any 5190 torsion angle to see the effect on the plot.<o:p></o:p></span></p> 4892 5191 4893 5192 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 4894 text-indent:-.25in;mso-list:l1 5level1 lfo7'><![if !supportLists]><span5193 text-indent:-.25in;mso-list:l17 level1 lfo7'><![if !supportLists]><span 4895 5194 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 4896 5195 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 4904 5203 a sequential refinement has been run. (See the <a href="#Controls">Controls 4905 5204 tree item</a> to set the histograms to be used in a sequential refinement and 4906 use the Calculate/Sequential refine menu command to run the refinement.) When 4907 this is selected, the window tabulates the sequential refinement results. The 4908 columns are the parameter names; the naming convention is ‘p:h:name:n’ where 5205 use the Calculate/Sequential refine menu command to run the refinement.) <span 5206 class=GramE>A number of</span> other fitting processes within GSAS-II can be 5207 done sequentially, each will have its own differently named set of sequential 5208 results When any one is selected, the window tabulates the sequential 5209 refinement results. The columns are the parameter names; the naming convention 5210 is generally ‘<span class=SpellE>p:h:<span class=GramE>name:n</span></span>’ where 4909 5211 ‘p’ is the phase number,’ h’ is the histogram number, ‘name’ is the parameter 4910 5212 name, and ‘n’ (if needed) is the item number (e.g. atom number). The rows are … … 4914 5216 can I do here?<o:p></o:p></span></h5> 4915 5217 4916 <h5 style='margin-left: 1.25in;text-indent:-.25in;mso-list:l14level1 lfo8'><![if !supportLists]><span5218 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span 4917 5219 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4918 5220 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>1.<span … … 4920 5222 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Select a row</span><span 4921 5223 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4922 normal;mso-bidi-font-weight:bold'> – this will display the variance-covariance 4923 matrix for the refinement with that data set.<o:p></o:p></span></h5> 4924 4925 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span 5224 normal;mso-bidi-font-weight:bold'> – a right mouse button will display the 5225 variance-covariance matrix for the refinement with that data set; a left mouse 5226 button will display its powder data fit.<o:p></o:p></span></h5> 5227 5228 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span 4926 5229 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4927 5230 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>2.<span … … 4931 5234 font-weight:normal;mso-bidi-font-weight:bold'> – this will display a plot of 4932 5235 that parameter across the sequence of data sets. Error bars for each value are 4933 also shown.<o:p></o:p></span></h5> 4934 4935 <h5 style='margin-left:1.25in;text-indent:-.25in;mso-list:l14 level1 lfo8'><![if !supportLists]><span 5236 also shown. Selecting multiple columns (hold Ctrl key down for subsequent 5237 picks) will plot all as individual curves.<o:p></o:p></span></h5> 5238 5239 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span 4936 5240 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4937 5241 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>3.<span … … 4939 5243 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4940 5244 normal;mso-bidi-font-weight:bold'>Menu ‘</span><span style='mso-fareast-font-family: 4941 "Times New Roman";color:windowtext'> Background’ – </span><span5245 "Times New Roman";color:windowtext'>Columns/Rows’ – </span><span 4942 5246 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4943 5247 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 4944 5248 4945 <h5 style='margin-left:1. 75in;text-indent:-.25in;mso-list:l14level2 lfo8'><![if !supportLists]><span5249 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 4946 5250 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4947 5251 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span 4948 5252 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 4949 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>S ave</span><span5253 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Set used</span><span 4950 5254 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 4951 normal;mso-bidi-font-weight:bold'> – this will create a text file of selected 4952 columns with values and corresponding esds. A file dialog box will appear; give 4953 a suitable file name; you may change directory if desired.<o:p></o:p></span></h5> 5255 normal;mso-bidi-font-weight:bold'> – this allows you to select in a dialog 5256 which entries to use; those not used are not plotted or used in further 5257 processing.<o:p></o:p></span></h5> 5258 5259 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5260 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5261 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span 5262 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5263 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Update phase 5264 from row </span><span style='mso-fareast-font-family:"Times New Roman"; 5265 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– this updates 5266 the phase parameters from the entries in the selected row. Normally the phase 5267 parameters at the end of a sequential fit are those obtained from the last 5268 histogram.<o:p></o:p></span></h5> 5269 5270 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5271 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5272 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span 5273 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5274 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Set phase <span 5275 class=SpellE>vals</span> </span><span style='mso-fareast-font-family:"Times New Roman"; 5276 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– same as 5277 previous except you can pick which parameters to update.<o:p></o:p></span></h5> 5278 5279 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5280 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5281 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span 5282 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5283 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Plot 5284 selected cols </span><span style='mso-fareast-font-family:"Times New Roman"; 5285 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– plots the 5286 selected columns (redundant as selecting the columns automatically plots them)<o:p></o:p></span></h5> 5287 5288 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5289 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5290 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span 5291 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5292 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Rename 5293 selected cols </span><span style='mso-fareast-font-family:"Times New Roman"; 5294 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– can change 5295 column names with this<o:p></o:p></span></h5> 5296 5297 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5298 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5299 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>f.<span 5300 style='font:7.0pt "Times New Roman"'> 5301 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"; 5302 color:windowtext'>Save selected as text </span><span style='mso-fareast-font-family: 5303 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5304 bold'>– gives a txt file with columns of data from those selected.<o:p></o:p></span></h5> 5305 5306 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5307 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5308 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>g.<span 5309 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5310 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save 5311 selected as CSV </span><span style='mso-fareast-font-family:"Times New Roman"; 5312 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– gives a comma 5313 separated values (CSV) file of selected columns.<o:p></o:p></span></h5> 5314 5315 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5316 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5317 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>h.<span 5318 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5319 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Compute 5320 average </span><span style='mso-fareast-font-family:"Times New Roman"; 5321 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'>– gives average(<span 5322 class=SpellE>esd</span>) for selected column values.<o:p></o:p></span></h5> 5323 5324 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5325 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5326 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>i.<span 5327 style='font:7.0pt "Times New Roman"'> 5328 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"; 5329 color:windowtext'>Hide columns </span><span style='mso-fareast-font-family: 5330 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5331 bold'>– you can select/deselect columns to </span><u><span style='mso-fareast-font-family: 5332 "Times New Roman";color:windowtext;mso-bidi-font-weight:normal'>not</span></u><span 5333 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5334 normal;mso-bidi-font-weight:bold'> show in table.<o:p></o:p></span></h5> 5335 5336 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5337 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5338 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>j.<span 5339 style='font:7.0pt "Times New Roman"'> 5340 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"; 5341 color:windowtext'>Save all as CSV </span><span style='mso-fareast-font-family: 5342 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5343 bold'>– gives a CSV file for all table entries.<o:p></o:p></span></h5> 5344 5345 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span 5346 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5347 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>4.<span 5348 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5349 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5350 normal'>Menu</span><span style='mso-fareast-font-family:"Times New Roman"; 5351 color:windowtext'> ‘Pseudo Vars’ –</span><span style='mso-fareast-font-family: 5352 "Times New Roman";color:windowtext;font-weight:normal'> this is used to create 5353 derived results from sequentially refined parameters; new columns are the 5354 result.</span><span style='mso-fareast-font-family:"Times New Roman"; 5355 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5356 5357 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5358 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5359 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span 5360 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5361 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Add Formula</span><span 5362 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5363 normal'> – create a formula used to make a derived result.</span><span 5364 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5365 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5366 5367 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5368 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5369 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span 5370 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5371 style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight: 5372 normal'>Add Distance</span><span style='mso-fareast-font-family:"Times New Roman"; 5373 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – adds a new 5374 column for a specific interatomic distance.<o:p></o:p></span></h5> 5375 5376 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5377 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5378 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span 5379 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5380 style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight: 5381 normal'>Add Angle</span><span style='mso-fareast-font-family:"Times New Roman"; 5382 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – adds a new 5383 column for a specific 3-atom angle.<o:p></o:p></span></h5> 5384 5385 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5386 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5387 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span 5388 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5389 style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight: 5390 normal'>Delete</span><span style='mso-fareast-font-family:"Times New Roman"; 5391 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – to remove a 5392 pseudo variable formula.<o:p></o:p></span></h5> 5393 5394 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5395 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5396 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span 5397 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5398 style='mso-fareast-font-family:"Times New Roman";color:windowtext;mso-bidi-font-weight: 5399 normal'>Edit</span><span style='mso-fareast-font-family:"Times New Roman"; 5400 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – to change a 5401 selected formula.<o:p></o:p></span></h5> 5402 5403 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span 5404 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5405 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>5.<span 5406 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5407 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5408 normal;mso-bidi-font-weight:bold'>Menu </span><span style='mso-fareast-font-family: 5409 "Times New Roman";color:windowtext;mso-bidi-font-weight:normal'>‘Parametric 5410 Fit’</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext; 5411 font-weight:normal;mso-bidi-font-weight:bold'> - </span><span style='mso-fareast-font-family: 5412 "Times New Roman";color:windowtext;font-weight:normal'>this is used to create 5413 fitting models for any column of sequential results.</span><span 5414 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5415 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5416 5417 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5418 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5419 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span 5420 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5421 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Add equation</span><span 5422 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5423 normal'> – add a parametric fitting equation. At the end of this step, it will 5424 be used to give refined values of the coefficients with <span class=SpellE>esds</span> 5425 based of a full error propagation from the variance-covariance matrices from 5426 the individual refinements.</span><span style='mso-fareast-font-family:"Times New Roman"; 5427 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5428 5429 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5430 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5431 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span 5432 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5433 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Copy 5434 equation</span><span style='mso-fareast-font-family:"Times New Roman"; 5435 color:windowtext;font-weight:normal'> – make a copy of a parametric equation.</span><span 5436 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5437 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5438 5439 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5440 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5441 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span 5442 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5443 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Delete 5444 equation</span><span style='mso-fareast-font-family:"Times New Roman"; 5445 color:windowtext;font-weight:normal'> – to remove a parametric equation.</span><span 5446 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5447 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5448 5449 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5450 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5451 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span 5452 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5453 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Edit 5454 equation</span><span style='mso-fareast-font-family:"Times New Roman"; 5455 color:windowtext;font-weight:normal'> – to edit an equation.</span><span 5456 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5457 normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5458 5459 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5460 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5461 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>e.<span 5462 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5463 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Fit to 5464 equation(s)</span><span style='mso-fareast-font-family:"Times New Roman"; 5465 color:windowtext;font-weight:normal'> – do the fitting of the parametric 5466 equations to the data.</span><span style='mso-fareast-font-family:"Times New Roman"; 5467 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5468 5469 <h5 style='margin-left:.5in;text-indent:-.25in;mso-list:l8 level1 lfo8'><![if !supportLists]><span 5470 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5471 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>6.<span 5472 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5473 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5474 normal'>Menu</span><span style='mso-fareast-font-family:"Times New Roman"; 5475 color:windowtext'> ‘Seq export’ – </span><span style='mso-fareast-font-family: 5476 "Times New Roman";color:windowtext;font-weight:normal;mso-bidi-font-weight: 5477 bold'><o:p></o:p></span></h5> 5478 5479 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5480 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5481 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>a.<span 5482 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5483 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Project as – 5484 </span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext; 5485 font-weight:normal'>only choice is as a full <span class=SpellE>cif</span> 5486 file.</span><span style='mso-fareast-font-family:"Times New Roman";color:windowtext; 5487 font-weight:normal;mso-bidi-font-weight:bold'><o:p></o:p></span></h5> 5488 5489 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5490 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5491 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>b.<span 5492 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5493 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Phase as –</span><span 5494 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5495 normal;mso-bidi-font-weight:bold'> either a “quick’ <span class=SpellE>cif</span> 5496 or a CSV file<o:p></o:p></span></h5> 5497 5498 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5499 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5500 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>c.<span 5501 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5502 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Powder as –</span><span 5503 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5504 normal;mso-bidi-font-weight:bold'> either a powder pattern <span class=SpellE>cif</span>, 5505 a histogram CSV file or a reflection list CSV file.<o:p></o:p></span></h5> 5506 5507 <h5 style='margin-left:1.0in;text-indent:-.25in;mso-list:l8 level2 lfo8'><![if !supportLists]><span 5508 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight: 5509 normal;mso-bidi-font-weight:bold'><span style='mso-list:Ignore'>d.<span 5510 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5511 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save table 5512 as CSV –</span><span style='mso-fareast-font-family:"Times New Roman"; 5513 color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> same as item 5514 3-j. above. <o:p></o:p></span></h5> 5515 5516 <h5 style='margin-left:.5in'>What can I do with the plot?</h5> 5517 5518 <h5><span style='mso-fareast-font-family:"Times New Roman";color:windowtext; 5519 font-weight:normal;mso-bidi-font-weight:bold'><o:p> </o:p></span></h5> 4954 5520 4955 5521 <div class=MsoNormal align=center style='text-align:center'><span … … 4977 5543 They are described below.</p> 4978 5544 4979 <h2 style='margin-left: .25in'><a name=PWDR><span style='mso-fareast-font-family:5545 <h2 style='margin-left:-13.5pt'><a name=PWDR><span style='mso-fareast-font-family: 4980 5546 "Times New Roman"'>6A. Powder Histograms - type PWDR</span></a><span 4981 5547 style='mso-fareast-font-family:"Times New Roman"'><o:p></o:p></span></h2> … … 4984 5550 "Times New Roman"'>[<a href="gsasII-pwdr.html">see separate page</a>]<o:p></o:p></span></p> 4985 5551 4986 <h2 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 4987 name=HKLF><span style='mso-fareast-font-family:"Times New Roman"'>6B. Single 4988 Crystal Histograms – type HKLF </span></a></h2> 5552 <h2><a name=HKLF><span style='mso-fareast-font-family:"Times New Roman"'>6B. 5553 Single Crystal Histograms – type HKLF </span></a><span style='mso-fareast-font-family: 5554 "Times New Roman"'><o:p></o:p></span></h2> 5555 5556 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5557 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5> 5558 5559 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>You 5560 can change the weight factor. This is a multiplier on <span class=GramE>all of</span> 5561 the reflection weights in this histogram. Rarely needs to be changed.<o:p></o:p></span></p> 5562 5563 <p style='margin-left:.75in'>Menu <b>Commands</b> <o:p></o:p></p> 5564 5565 <p class=MsoListParagraphCxSpFirst style='margin-left:1.25in;mso-add-space: 5566 auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span 5567 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 5568 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Error 5569 Analysis</b> – this produces a ‘normal probability’ plot for the refinement 5570 result as bounded by the limits. The slope and intercept of the curve in the 5571 central region (-1 < / < 1) are shown on the plot status line. The slope 5572 is the GOF for the best fit set of data points (~68% of the data).</p> 5573 5574 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5575 auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span 5576 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 5577 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Merge 5578 HKLs </b>– this combines equivalent/duplicate reflections according to space 5579 group and some options to make a unique and averaged set of structure factors.</p> 5580 5581 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5582 auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span 5583 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 5584 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b><span 5585 style='mso-fareast-font-family:"Times New Roman"'>Plot 1D HKLs</span></b><span 5586 style='mso-fareast-font-family:"Times New Roman"'> – shows a stick diagram 5587 scaled to Fc<sup>2</sup> for the reflection for the selected phase</span></p> 5588 5589 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5590 auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span 5591 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 5592 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b><span 5593 style='mso-fareast-font-family:"Times New Roman"'>Plot HKLs</span></b><span 5594 style='mso-fareast-font-family:"Times New Roman"'> (the default plot)– shows a 5595 HKL layer with rings scaled to F or F2 for <span class=SpellE>Fo</span> and Fc. 5596 +/- steps through the layers and <span class=SpellE><span class=GramE>h,k</span></span> 5597 or l selects the orientation – see K box for all the possible commands.</span></p> 5598 5599 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5600 auto;text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span 5601 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 5602 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b><span 5603 style='mso-fareast-font-family:"Times New Roman"'>Plot 3D HKLs</span></b><span 5604 style='mso-fareast-font-family:"Times New Roman"'> – shows a 3D representation 5605 of the unique part reciprocal space points for this phase. The save as/key item 5606 in the plot status bar shows the various commands for modifying this plot.</span></p> 5607 5608 <p class=MsoListParagraphCxSpLast style='margin-left:1.25in;mso-add-space:auto; 5609 text-indent:-.25in;mso-list:l15 level1 lfo23'><![if !supportLists]><span 5610 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span 5611 style='font:7.0pt "Times New Roman"'> 5612 </span></span></span><![endif]><b><span style='mso-fareast-font-family:"Times New Roman"'>Copy 5613 params </span></b>- <o:p></o:p></p> 5614 5615 <p class=MsoNormal><o:p> </o:p></p> 4989 5616 4990 5617 <h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 5001 5628 5002 5629 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5003 style='mso-fareast-font-family:"Times New Roman"'>This window shows the 5004 reflections for this single crystal data set. <o:p></o:p></span></p> 5630 style='mso-fareast-font-family:"Times New Roman"'>This window shows the reflections 5631 for this single crystal data set. <o:p></o:p></span></p> 5632 5633 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5634 style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span 5635 class=MsoHyperlink><span style='color:#4F4FFF;text-decoration:none;text-underline: 5636 none'><o:p></o:p></span></span></span></h5> 5637 5638 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; 5639 text-indent:-.25in;mso-list:l11 level1 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5640 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5641 color:windowtext;text-decoration:none;text-underline:none'><span 5642 style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> </span></span></span></span><![endif]><span 5643 style='mso-fareast-font-family:"Times New Roman"'>Menu<b style='mso-bidi-font-weight: 5644 normal'> ‘Reflection List’ </b>– some items are useful for SHKL (single 5645 crystal) histograms.<span class=MsoHyperlink><span style='color:windowtext; 5646 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p> 5647 5648 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5649 auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5650 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 5651 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5652 style='mso-fareast-font-family:"Times New Roman"'>Select phase – if there is 5653 more than one phase; you can select another phase; the window title will show 5654 which phase is shown. You can also simply select the tab for the desired phase.</span><o:p></o:p></p> 5655 5656 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5657 auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5658 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span 5659 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5660 style='mso-fareast-font-family:"Times New Roman"'>Plot 1D HKLs – shows a stick 5661 diagram scaled to Fc<sup>2</sup> for the reflection for the selected phase<o:p></o:p></span></p> 5662 5663 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5664 auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5665 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 5666 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5667 style='mso-fareast-font-family:"Times New Roman"'>Plot HKLs (the default plot)– 5668 shows a HKL layer with rings scaled to F or F2 for <span class=SpellE>Fo</span> 5669 and Fc. +/- steps through the layers and <span class=SpellE><span class=GramE>h,k</span></span> 5670 or l selects the orientation – see K box for all the possible commands.<o:p></o:p></span></p> 5671 5672 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5673 auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5674 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span 5675 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5676 style='mso-fareast-font-family:"Times New Roman"'>Plot 3D HKLs – shows a 3D 5677 representation of the unique part reciprocal space points for this phase. The 5678 save as/key item in the plot status bar shows the various commands for 5679 modifying this plot.<o:p></o:p></span></p> 5680 5681 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space: 5682 auto;text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5683 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 5684 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5685 style='mso-fareast-font-family:"Times New Roman"'>Wilson statistics – displays 5686 a Wilson plot for the intensities.<o:p></o:p></span></p> 5687 5688 <p class=MsoListParagraphCxSpLast style='margin-left:1.0in;mso-add-space:auto; 5689 text-indent:-.25in;mso-list:l11 level2 lfo22;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5690 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5691 color:windowtext;text-decoration:none;text-underline:none'><span 5692 style='mso-list:Ignore'>f.<span style='font:7.0pt "Times New Roman"'> 5693 </span></span></span></span><![endif]><span style='mso-fareast-font-family: 5694 "Times New Roman"'>Show/hide extinct reflections – can exclude space group 5695 extinctions from the list (not valid for PWDR data).</span><span 5696 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 5697 text-underline:none'><o:p></o:p></span></span></p> 5698 5699 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5700 style='mso-fareast-font-family:"Times New Roman"'><o:p> </o:p></span></p> 5005 5701 5006 5702 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 5010 5706 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'><span 5011 5707 style='mso-fareast-font-family:"Times New Roman"'>By default, the plot will 5012 show a l=0 layer of reflections on a square grid as rings proportional to F<sub>o</sub>5013 (blue), F<sub>c</sub> (green) and a central dot (green or red) proportional to 5014 F<sub>o</sub>-F<sub>c</sub>.<o:p></o:p></span></span></p>5708 show a l=0 layer of reflections on a square grid as rings proportional to <span 5709 class=SpellE>F<sub>o</sub></span> (blue), F<sub>c</sub> (green) and a central 5710 dot (green or red) proportional to <span class=SpellE>F<sub>o</sub></span>-F<sub>c</sub>.<o:p></o:p></span></span></p> 5015 5711 5016 5712 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5018 5714 can I do with the plot?</span></span></h5> 5019 5715 5020 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'>The “K”5021 box in the plot controls shows the 14 keystroke controls for the plot – they 5022 are generally self-explanatory.</span></p>5716 <p class=MsoNormal style='margin-left:.5in'><span style='mso-bookmark:PDF'>The 5717 “K” box in the plot controls shows the 14 keystroke controls for the plot – 5718 they are generally self-explanatory.</span></p> 5023 5719 5024 5720 <h2 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5047 5743 5048 5744 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5049 Optimize PDF button can be used to refine the values of the "Flat 5050 Bkg", "Background ratio" and "Ruland width" parameters 5051 to best agree with the -4*pi*r line that is plotted for r < Rmin. Rmin 5052 should be set to a distance below the shortest expected interatomic distance 5053 for the material. </p> 5745 Optimize PDF button can be used to refine the values of the "Flat <span 5746 class=SpellE>Bkg</span>", "Background ratio" and "Ruland 5747 width" parameters to best agree with the -4*pi*r line that is plotted for 5748 r < <span class=SpellE>Rmin</span>. <span class=SpellE>Rmin</span> should be 5749 set to a distance below the shortest expected interatomic distance for the 5750 material. </p> 5054 5751 5055 5752 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What … … 5057 5754 5058 5755 <p style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5059 PDF parameters can be changed, triggering recomputation of the <a 5060 href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a href="#PDF_F_Q">F(Q)</a> 5061 and <a href="#PDF_G_R">G(R) functions</a>. Available menu commands are: </p> 5756 PDF parameters can be changed, triggering <span class=SpellE>recomputation</span> 5757 of the <a href="#PDF_I_Q">I(Q)</a>, <a href="#PDF_S_Q">S(Q)</a>, <a 5758 href="#PDF_F_Q">F(Q)</a> and <a href="#PDF_G_R">G(R) functions</a>. Available menu 5759 commands are: </p> 5062 5760 5063 5761 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5065 5763 5066 5764 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5067 style='mso-fareast-font-family:"Times New Roman"'>Adds a new element to the chemical5068 formula by clicking on a periodic table. Note that the number of atoms of this5069 type in the empirical formula must still be entered. <o:p></o:p></span></p>5765 style='mso-fareast-font-family:"Times New Roman"'>Adds a new element to the 5766 chemical formula by clicking on a periodic table. Note that the number of atoms 5767 of this type in the empirical formula must still be entered. <o:p></o:p></span></p> 5070 5768 5071 5769 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5073 5771 5074 5772 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5075 style='mso-fareast-font-family:"Times New Roman"'>Removes a previously-entered5773 style='mso-fareast-font-family:"Times New Roman"'>Removes a <span class=GramE>previously-entered</span> 5076 5774 element from the chemical formula. <o:p></o:p></span></p> 5077 5775 … … 5103 5801 style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDF for the 5104 5802 current entry. This is usually done automatically when values are changed, but 5105 if notthis can be forced with this menu item. <o:p></o:p></span></p>5803 if <span class=GramE>not</span> this can be forced with this menu item. <o:p></o:p></span></p> 5106 5804 5107 5805 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5110 5808 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5111 5809 style='mso-fareast-font-family:"Times New Roman"'>Recomputes the PDFs for all 5112 selected PDF entries. This is usually done after Copy Controls is used. By 5113 default PDFs are optimized to reduce the low G(r) region, but this can be 5114 turned off. <o:p></o:p></span></p>5810 selected PDF entries. This is usually done after Copy Controls is used. By <span 5811 class=GramE>default</span> PDFs are optimized to reduce the low G(r) region, 5812 but this can be turned off. <o:p></o:p></span></p> 5115 5813 5116 5814 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5137 5835 5138 5836 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5139 style='mso-fareast-font-family:"Times New Roman"'>if multiple PDFs are 5140 available, then a contour plot is shown for the displayed function. All data 5141 sets must be the same length as the first one to be included in the contour 5142 plot. <o:p></o:p></span></p> 5837 style='mso-fareast-font-family:"Times New Roman"'>if multiple PDFs are available, 5838 then a contour plot is shown for the displayed function. All data sets must be 5839 the same length as the first one to be included in the contour plot. <o:p></o:p></span></p> 5143 5840 5144 5841 <p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b><span … … 5265 5962 "Times New Roman"'>When a 2D diffraction image (prefix ‘IMG’) is selected from 5266 5963 the data tree, the image is displayed as a color contoured picture. At a 5267 minimum, a small ‘X’ shows the currently defined location of the incident beam on5268 the image plane (NB: it could off to one side or the other depending on5964 minimum, a small ‘X’ shows the currently defined location of the incident beam 5965 on the image plane (NB: it could off to one side or the other depending on 5269 5966 detector location). Optionally, the integration limits are shown as an interior 5270 5967 arc, an outer arc and green (beginning 2</span><span style='font-family:Symbol; … … 5278 5975 Symbol'>Q</span></span><span style='mso-fareast-font-family:"Times New Roman"'> 5279 5976 limit) as well as “cake” section limits (dashed lines) connecting the two. 5280 These are set in <b>Image Controls</b>. There may be a frame mask (green) that encloses 5281 the area used for subsequent integration or other analysis. Red outlines and 5282 pixels indicated selected areas/pixels that are excluded (masked) from further 5283 use; the settings for these are found in <b>Masks</b>. The data window for IMG 5284 shows some controls, most of which are rarely modified (e.g., pixel dimensions) 5285 and are usually obtained via the image importer from either the image header or 5286 a metadata file associated with the image. It is the user’s/instrument 5287 scientist’s responsibility to ensure the accuracy of these values.<o:p></o:p></span></p> 5977 These are set in <b>Image Controls</b>. There may be a frame mask (green) that 5978 encloses the area used for subsequent integration or other analysis. Red 5979 outlines and pixels indicated selected areas/pixels that are excluded (masked) from 5980 further use; the settings for these are found in <b>Masks</b>. The data window 5981 for IMG shows some controls, most of which are rarely modified (e.g., pixel 5982 dimensions) and are usually obtained via the image importer from either the 5983 image header or a metadata file associated with the image. It is the 5984 user’s/instrument scientist’s responsibility to ensure the accuracy of these 5985 values.<o:p></o:p></span></p> 5288 5986 5289 5987 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What 5290 can I do here?< o:p></o:p></h5>5988 can I do here?</h5> 5291 5989 5292 5990 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: … … 5351 6049 "Times New Roman"'>This uses the same image (from a glass slide) used for 5352 6050 polarization analysis to determine a gain map for the detector. The process 5353 uses the result of an integration of the glass pattern to normalize the entire detector5354 pixel array. The result (~1.0 for all pixels) is the scaled by 1000, converted 5355 to integers and stored as a GSAS-II image file (NB: this is a python pickle 5356 file and thus not usable by other programs) and entered in the GSAS-II data 5357 tree. You can view it to see what the map looks like (select its IMG entry). The 5358 gain map file can be imported into other projects using the same detector. If 5359 selected in Image Controls, the image is immediately corrected for the gain 5360 map.<o:p></o:p></span></p>6051 uses the result of an integration of the glass pattern to normalize the entire 6052 detector pixel array. The result (~1.0 for all pixels) is the scaled by 1000, 6053 converted to integers and stored as a GSAS-II image file (NB: this is a python 6054 pickle file and thus not usable by other programs) and entered in the GSAS-II 6055 data tree. You can view it to see what the map looks like (select its IMG 6056 entry). The gain map file can be imported into other projects using the same 6057 detector. If selected in Image Controls, the image is immediately corrected for 6058 the gain map.<o:p></o:p></span></p> 5361 6059 5362 6060 <h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 5381 6079 calibration values from a diffraction pattern image taken with a calibrant) and 5382 6080 for integration. Other menu commands allow the values on the window to be saved 5383 to a file, read from a file or copied to other images. The "Xfer 5384 Angles" menu command scales the current integration range for other images 5385 located at different detector distances. <span class=MsoHyperlink><span 5386 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p> 6081 to a file, read from a <span class=GramE>file</span> or copied to other images. 6082 The "Xfer Angles" menu command scales the current integration range 6083 for other images located at different detector distances. <span 6084 class=MsoHyperlink><span style='color:windowtext;text-decoration:none; 6085 text-underline:none'><o:p></o:p></span></span></p> 5387 6086 5388 6087 <h4 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 5391 6090 <p class=MsoNormal style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5392 6091 style='mso-fareast-font-family:"Times New Roman"'>Image masks are used 5393 designate areas of an image that should not be included in the integration, 5394 typically used due to detector irregularities, shadows of the beam stop, 5395 single-crystal peaks from a mounting, etc. Masks can be created with a menu 5396 command or withkeyboard/mouse shortcuts. There are five types of masks:<o:p></o:p></span></p>6092 designate areas of an image that should not be included in the integration, typically 6093 used due to detector irregularities, shadows of the beam stop, single-crystal 6094 peaks from a mounting, etc. Masks can be created with a menu command or with 6095 keyboard/mouse shortcuts. There are five types of masks:<o:p></o:p></span></p> 5397 6096 5398 6097 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5399 margin-left:1.0in;text-indent:-.25in;mso-list:l1 7level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6098 margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5400 6099 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5401 6100 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5404 6103 5405 6104 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5406 margin-left:1.0in;text-indent:-.25in;mso-list:l1 7level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6105 margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5407 6106 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 5408 6107 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5409 style='mso-fareast-font-family:"Times New Roman"'>Ring masks: occludes a specific5410 Bragg reflection (a ring placed relative to the image center). The location and 5411 thickness of the ring are specified in degrees 2-theta. <o:p></o:p></span></p>6108 style='mso-fareast-font-family:"Times New Roman"'>Ring masks: occludes a 6109 specific Bragg reflection (a ring placed relative to the image center). The location 6110 and thickness of the ring are specified in degrees 2-theta. <o:p></o:p></span></p> 5412 6111 5413 6112 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5414 margin-left:1.0in;text-indent:-.25in;mso-list:l1 7level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6113 margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5415 6114 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 5416 6115 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5417 6116 style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occlude a section 5418 of a Bragg reflection, similar to a ring mask, except that in addition to the5419 location and thickness of the ring, the mask has a starting and ending 5420 azimuthal angle. <o:p></o:p></span></p>6117 of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except 6118 that in addition to the location and thickness of the ring, the mask has a 6119 starting and ending azimuthal angle. <o:p></o:p></span></p> 5421 6120 5422 6121 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5423 margin-left:1.0in;text-indent:-.25in;mso-list:l1 7level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6122 margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5424 6123 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 5425 6124 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5426 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an arbitrary 5427 region created by line segments joining a series of points specified in image 5428 coordinates (mm). Pixels inside the polygon mask are not used for integration. <o:p></o:p></span></p> 6125 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occlude an 6126 arbitrary region created by line segments joining a series of points specified 6127 in image coordinates (mm). Pixels inside the polygon mask are not used for 6128 integration. <o:p></o:p></span></p> 5429 6129 5430 6130 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5431 margin-left:1.0in;text-indent:-.25in;mso-list:l1 7level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6131 margin-left:1.0in;text-indent:-.25in;mso-list:l19 level1 lfo9;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5432 6132 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 5433 6133 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5434 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an arbitrary5435 region created by line segments joining a series of points specified in image 5436 coordinates (mm). Typically, a point is placed near each corner of the image. 5437 Only pixels inside the frame mask are used for integration. Only one frame mask 5438 can be defined. <o:p></o:p></span></p>6134 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an 6135 arbitrary region created by line segments joining a series of points specified 6136 in image coordinates (mm). Typically, a point is placed near each corner of the 6137 image. Only pixels inside the frame mask are used for integration. Only one 6138 frame mask can be defined. <o:p></o:p></span></p> 5439 6139 5440 6140 <h5 style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>What … … 5461 6161 5462 6162 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5463 margin-left:1.5in;text-indent:-.25in;mso-list:l1 3level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6163 margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5464 6164 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5465 6165 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5467 6167 5468 6168 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5469 Spot masks</b> after a menu command by clicking on the location on the image 5470 thatshould be masked. There are also two ways to create spot masks with the6169 Spot masks</b> after a menu command by clicking on the location on the image that 6170 should be masked. There are also two ways to create spot masks with the 5471 6171 keyboard: </p> 5472 6172 5473 6173 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5474 margin-left:2.2in;text-indent:-.25in;mso-list:l1 3level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6174 margin-left:2.2in;text-indent:-.25in;mso-list:l16 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5475 6175 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 5476 6176 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span 5477 6177 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5478 style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then 5479 left-click successively on multiple locations for spot masks. Press the 's' key 5480 again or <a href="#Mac_rightclick">right-click*</a> to stop adding spot masks. <o:p></o:p></span></p> 6178 style='mso-fareast-font-family:"Times New Roman"'>Press the 's' key and then <span 6179 class=GramE>left-click</span> successively on multiple locations for spot 6180 masks. Press the 's' key again or <a href="#Mac_rightclick">right-click*</a> to 6181 stop adding spot masks. <o:p></o:p></span></p> 5481 6182 5482 6183 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5483 margin-left:2.2in;text-indent:-.25in;mso-list:l1 3level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6184 margin-left:2.2in;text-indent:-.25in;mso-list:l16 level2 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5484 6185 style='font-size:10.0pt;mso-bidi-font-size:12.0pt;font-family:"Courier New"; 5485 6186 mso-fareast-font-family:"Courier New"'><span style='mso-list:Ignore'>o<span … … 5490 6191 5491 6192 <p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5492 default size for newly-created spot masks is determined by the <tt><span5493 style='font-size:10.0pt'>Spot_mask_diameter</span></tt> <a href="#Preferences">configuration 5494 variable</a> or 1.0 mm, if not specified. </p>6193 default size for <span class=GramE>newly-created</span> spot masks is 6194 determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Spot_mask_diameter</span></tt></span> 6195 <a href="#Preferences">configuration variable</a> or 1.0 mm, if not specified. </p> 5495 6196 5496 6197 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5497 Spot mask location</b> by left-clicking inside or on the edge the of the mask5498 and then drag the spot mask to a new location. </p>6198 Spot mask location</b> by <span class=GramE>left-clicking</span> inside or on 6199 the edge the of the mask and then drag the spot mask to a new location. </p> 5499 6200 5500 6201 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit … … 5503 6204 5504 6205 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5505 margin-left:1.5in;text-indent:-.25in;mso-list:l1 3level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6206 margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5506 6207 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 5507 6208 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 5514 6215 5515 6216 <p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5516 default thickness for newly-created ring masks is determined by the <tt><span 5517 style='font-size:10.0pt'>Ring_mask_thickness</span></tt> <a href="#Preferences">configuration 5518 variable</a> or 0.1 degrees (2theta) if not specified. </p> 6217 default thickness for <span class=GramE>newly-created</span> ring masks is 6218 determined by the <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span> 6219 <a href="#Preferences">configuration variable</a> or 0.1 degrees (2theta) if 6220 not specified. </p> 5519 6221 5520 6222 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5521 Ring mask location</b> by left-clicking on either the inner or outer circle and5522 drag the circle to the new radius. </p>6223 Ring mask location</b> by <span class=GramE>left-clicking</span> on either the 6224 inner or outer circle and drag the circle to the new radius. </p> 5523 6225 5524 6226 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5525 6227 Ring mask thickness</b> by <a href="#Mac_rightclick">right-clicking*</a> either 5526 on the inner or outer circle and drag the the circle change spacing between the5527 inner and outer circle. </p>6228 on the inner or outer circle and drag the <span class=SpellE>the</span> circle 6229 change spacing between the inner and outer circle. </p> 5528 6230 5529 6231 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5530 margin-left:1.5in;text-indent:-.25in;mso-list:l1 3level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6232 margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5531 6233 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 5532 6234 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5533 6235 style='mso-fareast-font-family:"Times New Roman"'>Arc masks: occludes a section 5534 of a Bragg reflection, similar to a ring mask, except that in addition to the5535 location and thickness of the ring, the mask has a starting and ending 5536 azimuthal angle. <o:p></o:p></span></p>6236 of a Bragg reflection, <span class=GramE>similar to</span> a ring mask, except 6237 that in addition to the location and thickness of the ring, the mask has a 6238 starting and ending azimuthal angle. <o:p></o:p></span></p> 5537 6239 5538 6240 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create … … 5542 6244 5543 6245 <p style='margin-left:1.95in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 5544 default size for newly-created ring masks is determined by <a5545 href="#Preferences">configuration variables</a><br>5546 thickness: < tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt>6246 default size for <span class=GramE>newly-created</span> ring masks is 6247 determined by <a href="#Preferences">configuration variables</a><br> 6248 thickness: <span class=SpellE><tt><span style='font-size:10.0pt'>Ring_mask_thickness</span></tt></span> 5547 6249 (0.1 degrees 2theta if not specified) and <br> 5548 azimuthal range: < tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt>6250 azimuthal range: <span class=SpellE><tt><span style='font-size:10.0pt'>Arc_mask_azimuth</span></tt></span> 5549 6251 (10.0 degrees if not specified.) </p> 5550 6252 5551 6253 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5552 Arc mask location</b> by left-clicking on either the inner or outer circle and 5553 drag the circle to the new radius. Alternately, left-click on the upper or 5554 lower arc limit (the straight lines) and drag them to rotate the center of the 5555 arc azimuthal range to a new position. </p> 6254 Arc mask location</b> by <span class=GramE>left-clicking</span> on either the 6255 inner or outer circle and drag the circle to the new radius. Alternately, <span 6256 class=GramE>left-click</span> on the upper or lower arc limit (the straight 6257 lines) and drag them to rotate the center of the arc azimuthal range to a new 6258 position. </p> 5556 6259 5557 6260 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5558 6261 Arc mask thickness or range</b> by <a href="#Mac_rightclick">right-clicking*</a> 5559 either on the inner or outer circle and drag the the circle change spacing5560 between the inner and outer circle. Alternately, <a href="#Mac_rightclick">right-click*</a> 5561 on the upper or lower arc limit (the straight lines) and drag them to change5562 the arc azimuthal range. </p>6262 either on the inner or outer circle and drag the <span class=SpellE>the</span> 6263 circle change spacing between the inner and outer circle. Alternately, <a 6264 href="#Mac_rightclick">right-click*</a> on the upper or lower arc limit (the 6265 straight lines) and drag them to change the arc azimuthal range. </p> 5563 6266 5564 6267 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5565 margin-left:1.5in;text-indent:-.25in;mso-list:l1 3level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6268 margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5566 6269 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>4.<span 5567 6270 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5568 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an arbitrary 5569 region created by line segments joining a series of points specified in image 5570 coordinates (mm). Pixels inside the polygon mask are not used for integration. <o:p></o:p></span></p> 6271 style='mso-fareast-font-family:"Times New Roman"'>Polygon masks: occludes an 6272 arbitrary region created by line segments joining a series of points specified 6273 in image coordinates (mm). Pixels inside the polygon mask are not used for 6274 integration. <o:p></o:p></span></p> 5571 6275 5572 6276 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5573 Polygon masks</b> with a menu command and then by left-clicking successively on5574 the vertices of the polygon shape surrounding pixels to be excluded. After the5575 last point is defined, <a href="#Mac_rightclick">right-click*</a> anywhere to 5576 close the mask. Alternately, press the 'p' key and then left-click, as before,5577 to define the mask and <a href="#Mac_rightclick">right-click*</a> anywhere to 5578 close the mask. </p>6277 Polygon masks</b> with a menu command and then by <span class=GramE>left-clicking</span> 6278 successively on the vertices of the polygon shape surrounding pixels to be 6279 excluded. After the last point is defined, <a href="#Mac_rightclick">right-click*</a> 6280 anywhere to close the mask. Alternately, press the 'p' key and then left-click, 6281 as before, to define the mask and <a href="#Mac_rightclick">right-click*</a> 6282 anywhere to close the mask. </p> 5579 6283 5580 6284 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5581 Polygon mask</b> by left-clicking on any point at a vertex in the polygon mask 5582 and drag that point to a new position. If the vertex is dragged to the same 5583 position as any other vertex in the mask the dragged point is deleted. </p> 6285 Polygon mask</b> by <span class=GramE>left-clicking</span> on any point at a 6286 vertex in the polygon mask and drag that point to a new position. If the vertex 6287 is dragged to the same position as any other vertex in the mask the dragged 6288 point is deleted. </p> 5584 6289 5585 6290 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Add … … 5589 6294 5590 6295 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5591 margin-left:1.5in;text-indent:-.25in;mso-list:l1 3level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span6296 margin-left:1.5in;text-indent:-.25in;mso-list:l16 level1 lfo10;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 5592 6297 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>5.<span 5593 6298 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5594 6299 style='mso-fareast-font-family:"Times New Roman"'>The Frame mask: occludes an 5595 6300 arbitrary region created by line segments joining a series of points specified 5596 in image coordinates (mm). Typically a point is placed near each corner of the5597 image. Only pixels inside the frame mask are used for integration. Only one 5598 frame mask can be defined. <o:p></o:p></span></p>6301 in image coordinates (mm). <span class=GramE>Typically</span> a point is placed 6302 near each corner of the image. Only pixels inside the frame mask are used for 6303 integration. Only one frame mask can be defined. <o:p></o:p></span></p> 5599 6304 5600 6305 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Create 5601 a Frame mask</b> with a menu command and then by left-clicking successively on5602 the vertices of a polygon. After the last point is defined, <a6306 a Frame mask</b> with a menu command and then by <span class=GramE>left-clicking</span> 6307 successively on the vertices of a polygon. After the last point is defined, <a 5603 6308 href="#Mac_rightclick">right-click*</a> anywhere to close the frame mask. 5604 6309 Alternately, press the 'f' key and then left-click, as before, to define the … … 5608 6313 5609 6314 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Edit 5610 the Frame mask</b> by left-clicking on any point at a vertex in the frame mask 5611 and drag that point to a new position. If the vertex is dragged to the same 5612 position as any other vertex in the mask the dragged point is deleted. </p> 6315 the Frame mask</b> by <span class=GramE>left-clicking</span> on any point at a 6316 vertex in the frame mask and drag that point to a new position. If the vertex 6317 is dragged to the same position as any other vertex in the mask the dragged 6318 point is deleted. </p> 5613 6319 5614 6320 <p style='margin-left:1.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><b>Add 5615 a point to the Frame mask</b> by <a href="#Mac_rightclick">right-clicking*</a> on5616 any vertex and dragging. A new point is added to the mask immediately after the 5617 selected point at the position where the mouse is released. </p>6321 a point to the Frame mask</b> by <a href="#Mac_rightclick">right-clicking*</a> 6322 on any vertex and dragging. A new point is added to the mask immediately after 6323 the selected point at the position where the mouse is released. </p> 5618 6324 5619 6325 <p style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 5655 6361 <p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment 5656 6362 lines (preceded by “#”) found when the peaks data file was read by GSAS-II. If 5657 you are lucky, there will be useful information here ( e.g. sample name, date5658 collected, wavelength used, etc.). If not, this window will be blank. The text 5659 is read-only.</p>6363 you are lucky, there will be useful information here (<span class=GramE>e.g.</span> 6364 sample name, date collected, wavelength used, etc.). If not, this window will 6365 be blank. The text is read-only.</p> 5660 6366 5661 6367 <h4><a name="PKS_Limits">Limits</a></h4> … … 5672 6378 can I do here?<o:p></o:p></span></h5> 5673 6379 5674 <p style='margin-left:.5in'>You can change the "new" values for Tmin 5675 and Tmax as needed. Change the upper and lower Tmin values by clicking on the 5676 appropriate vertical line and dragging it to the right or left or by typing 5677 values into the data window. </p> 6380 <p style='margin-left:.5in'>You can change the "new" values for <span 6381 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change 6382 the upper and lower <span class=SpellE>Tmin</span> values by clicking on the appropriate 6383 vertical line and dragging it to the right or left or by typing values into the 6384 data window. </p> 5678 6385 5679 6386 <p style='margin-left:.5in'>Menu ‘<b>Edit Limits</b>’ </p> … … 5716 6423 5717 6424 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5718 auto;text-indent:-.25in;mso-list:l 9level2 lfo12;tab-stops:list .75in 1.0in'><span6425 auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span 5719 6426 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5720 6427 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; … … 5730 6437 5731 6438 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5732 auto;text-indent:-.25in;mso-list:l 9level2 lfo12;tab-stops:list .75in 1.0in'><span6439 auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span 5733 6440 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5734 6441 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; … … 5738 6445 style='mso-fareast-font-family:"Times New Roman"'>Load profile… </span></b></span><span 5739 6446 style='mso-bookmark:PKS_Instrument_Parameters'><span style='mso-fareast-font-family: 5740 "Times New Roman"'>- loads a GSAS-II instrument parameter file (name.instprm), 5741 replacing the existing instrument parameter values. All refinement flags are 5742 unset.<span class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 6447 "Times New Roman"'>- loads a GSAS-II instrument parameter file (<span 6448 class=SpellE><span class=GramE>name.instprm</span></span>), replacing the 6449 existing instrument parameter values. All refinement flags are unset.<span 6450 class=MsoHyperlink><b style='mso-bidi-font-weight:normal'><span 5743 6451 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></b></span></span></span></p> 5744 6452 5745 6453 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5746 auto;text-indent:-.25in;mso-list:l 9level2 lfo12;tab-stops:list .75in 1.0in'><span6454 auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span 5747 6455 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5748 6456 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span … … 5751 6459 profile… - </span></b></span><span style='mso-bookmark:PKS_Instrument_Parameters'><span 5752 6460 style='mso-fareast-font-family:"Times New Roman"'>saves the current instrument 5753 parameter values in a simple text file ( name.instprm); you will be prompted for5754 the file name – do not change the extension. This file may be edited but heed 5755 the warning to not change the parameter names, the order of the parameter5756 records or add new parameter records as this will invalidate the file. You may 5757 only change the numeric values if necessary. You can change or add comment 5758 records (begin with ‘#’).</span></span></p>6461 parameter values in a simple text file (<span class=SpellE><span class=GramE>name.instprm</span></span>); 6462 you will be prompted for the file name – do not change the extension. This file 6463 may be edited but heed the warning to not change the parameter names, the order 6464 of the parameter records or add new parameter records as this will invalidate 6465 the file. You may only change the numeric values if necessary. You can change 6466 or add comment records (begin with ‘#’).</span></span></p> 5759 6467 5760 6468 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 5761 auto;text-indent:-.25in;mso-list:l 9level2 lfo12;tab-stops:list .75in 1.0in'><span6469 auto;text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><span 5762 6470 style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5763 6471 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span … … 5772 6480 5773 6481 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; 5774 text-indent:-.25in;mso-list:l 9level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span6482 text-indent:-.25in;mso-list:l10 level1 lfo12'><span style='mso-bookmark:PKS_Instrument_Parameters'><![if !supportLists]><span 5775 6483 class=MsoHyperlink><span style='mso-fareast-font-family:"Times New Roman"; 5776 6484 color:windowtext;text-decoration:none;text-underline:none'><span … … 5798 6506 entered here as d-spacings in descending order and a suitable wavelength used 5799 6507 in the Instrument Parameters. When indexing is completed, this display will 5800 show the resulting hkl values for every indexed reflection along with the 5801 calculated d-spacing (‘d-calc’) for the selected unit cell in </span></span><a 5802 href="#Unit_Cells_List"><span style='mso-bookmark:PKS_Index_Peak_List'><b><span 5803 style='mso-fareast-font-family:"Times New Roman"'>Unit Cells List</span></b></span><span 5804 style='mso-bookmark:PKS_Index_Peak_List'></span></a><span style='mso-bookmark: 5805 PKS_Index_Peak_List'><span style='mso-fareast-font-family:"Times New Roman"'>.</span> 5806 </span><span style='mso-bookmark:PKS_Index_Peak_List'><span style='mso-fareast-font-family: 5807 "Times New Roman"'>.<span class=MsoHyperlink><span style='color:windowtext; 5808 text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p> 6508 show the resulting <span class=SpellE>hkl</span> values for every indexed 6509 reflection along with the calculated d-spacing (‘d-calc’) for the selected unit 6510 cell in </span></span><a href="#Unit_Cells_List"><span style='mso-bookmark: 6511 PKS_Index_Peak_List'><b><span style='mso-fareast-font-family:"Times New Roman"'>Unit 6512 Cells List</span></b></span><span style='mso-bookmark:PKS_Index_Peak_List'></span></a><span 6513 style='mso-bookmark:PKS_Index_Peak_List'><span class=GramE><span 6514 style='mso-fareast-font-family:"Times New Roman"'>.</span> <span 6515 style='mso-fareast-font-family:"Times New Roman"'>.</span></span></span><span 6516 style='mso-bookmark:PKS_Index_Peak_List'><span class=MsoHyperlink><span 6517 style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration: 6518 none;text-underline:none'><o:p></o:p></span></span></span></p> 5809 6519 5810 6520 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5814 6524 5815 6525 <p class=MsoListParagraph style='margin-left:.75in;mso-add-space:auto; 5816 text-indent:-.25in;mso-list:l2 0level1 lfo13;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span6526 text-indent:-.25in;mso-list:l22 level1 lfo13;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5817 6527 style='mso-bookmark:PKS_Index_Peak_List'><![if !supportLists]><span 5818 6528 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5819 6529 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5820 style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual 5821 peaksfrom indexing by unchecking the corresponding ‘use’ box.</span></span></p>6530 style='mso-fareast-font-family:"Times New Roman"'>You may deselect individual peaks 6531 from indexing by unchecking the corresponding ‘use’ box.</span></span></p> 5822 6532 5823 6533 <span style='mso-bookmark:PKS_Index_Peak_List'></span> … … 5858 6568 style='mso-bookmark:PKS_Unit_Cells_List'>The "Copy Cell" menu command 5859 6569 copies a selected solution to the Unit cell values; the Bravais lattice shown 5860 for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show hkl5861 positions</b> to generate the allowed reflection positions, which are visually 5862 superimposed on the displayed powder pattern to visually confirm the indexing. 5863 Pay particular attention to any unmatched peaks in the pattern. A <b 5864 style='mso-bidi-font-weight:normal'>Space group</b> can be selected from the5865 pulldown box to remove reflections based on space group extinctions and 5866 visually eliminate possibilities. </span></p>6570 for the choice is copied. Press <b style='mso-bidi-font-weight:normal'>Show <span 6571 class=SpellE>hkl</span> positions</b> to generate the allowed reflection 6572 positions, which are visually superimposed on the displayed powder pattern to 6573 visually confirm the indexing. Pay particular attention to any unmatched peaks 6574 in the pattern. A <b style='mso-bidi-font-weight:normal'>Space group</b> can be 6575 selected from the pulldown box to remove reflections based on space group 6576 extinctions and visually eliminate possibilities. </span></p> 5867 6577 5868 6578 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5869 margin-left:.95in;text-indent:-.25in;mso-list:l 18level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span6579 margin-left:.95in;text-indent:-.25in;mso-list:l20 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5870 6580 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5871 6581 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 5872 6582 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 5873 style='mso-fareast-font-family:"Times New Roman"'>Max Nc/Nobs: – this controls 5874 the extent of the search for the correct indexing. This may need to be 5875 increased if an indexing trial terminates too quickly. It rarely needs to be 5876 changed. <o:p></o:p></span></span></p> 6583 style='mso-fareast-font-family:"Times New Roman"'>Max Nc/Nobs: – this controls the 6584 extent of the search for the correct indexing. This may need to be increased if 6585 an indexing trial terminates too quickly. It rarely needs to be changed. <o:p></o:p></span></span></p> 5877 6586 5878 6587 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5879 margin-left:.95in;text-indent:-.25in;mso-list:l 18level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span6588 margin-left:.95in;text-indent:-.25in;mso-list:l20 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5880 6589 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5881 6590 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span … … 5885 6594 5886 6595 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 5887 margin-left:.95in;text-indent:-.25in;mso-list:l 18level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span6596 margin-left:.95in;text-indent:-.25in;mso-list:l20 level1 lfo14;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 5888 6597 style='mso-bookmark:PKS_Unit_Cells_List'><![if !supportLists]><span 5889 6598 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span … … 5912 6621 symmetry cells or magnetic subgroups, respectively. Also note the 5913 6622 "Transform Cell" command in that menu that can perform many common 5914 lattice transformations, apply a user-supplied cell transformation or create a5915 magnetic phase. </span></p>6623 lattice transformations, apply a user-supplied cell <span class=GramE>transformation</span> 6624 or create a magnetic phase. </span></p> 5916 6625 5917 6626 <p class=MsoNormal style='margin-left:.75in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 5981 6690 style='mso-list:Ignore'>·<span style='font:7.0pt "Times New Roman"'> 5982 6691 </span></span></span><![endif]><span style='mso-fareast-font-family:"Times New Roman"'>Orthorhombic: 5983 Fmmm, Immm, Ammm, Bmmm, Cmmm, Pmmm <o:p></o:p></span></span></p> 6692 <span class=SpellE>Fmmm</span>, <span class=SpellE>Immm</span>, <span 6693 class=SpellE>Ammm</span>, <span class=SpellE>Bmmm</span>, <span class=SpellE>Cmmm</span>, 6694 <span class=SpellE>Pmmm</span> <o:p></o:p></span></span></p> 5984 6695 5985 6696 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; … … 6012 6723 <p class=MsoNormal style='margin-left:.25in'>This window shows whatever comment 6013 6724 lines found above the QIE table when the small angle data file was read by 6014 GSAS-II. If you are lucky, there will be useful information here ( e.g. sample6015 name, date collected, wavelength used, etc.). If not, this window will be 6016 blank. The text is read-only.</p>6725 GSAS-II. If you are lucky, there will be useful information here (<span 6726 class=GramE>e.g.</span> sample name, date collected, wavelength used, etc.). If 6727 not, this window will be blank. The text is read-only.</p> 6017 6728 6018 6729 <h4><a name="SASD_Limits">Limits</a></h4> … … 6029 6740 6030 6741 <p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>You can 6031 change the "new" values for Tmin and Tmax as needed. Change the upper 6032 and lower Tmin values by clicking on the appropriate vertical line and dragging 6033 it to the right or left or by typing values into the data window. </span></p> 6742 change the "new" values for <span class=SpellE>Tmin</span> and <span 6743 class=SpellE>Tmax</span> as needed. Change the upper and lower <span 6744 class=SpellE>Tmin</span> values by clicking on the appropriate vertical line 6745 and dragging it to the right or left or by typing values into the data window. </span></p> 6034 6746 6035 6747 <p style='margin-left:.5in'><span style='mso-bookmark:SASD_Limits'>Menu ‘<b>Edit … … 6068 6780 6069 6781 <p class=MsoListParagraph style='margin-left:1.25in;mso-add-space:auto; 6070 text-indent:-.25in;mso-list:l 9level2 lfo12;tab-stops:list .75in 1.0in'><![if !supportLists]><span6782 text-indent:-.25in;mso-list:l10 level2 lfo12;tab-stops:list .75in 1.0in'><![if !supportLists]><span 6071 6783 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span 6072 6784 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b … … 6095 6807 6096 6808 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; 6097 text-indent:-.25in;mso-list:l1 0level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span6809 text-indent:-.25in;mso-list:l12 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6098 6810 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 6099 6811 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>Menu … … 6101 6813 6102 6814 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6103 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6815 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6104 6816 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6105 6817 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span … … 6111 6823 6112 6824 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6113 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6825 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6114 6826 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6115 6827 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span … … 6119 6831 6120 6832 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6121 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6833 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6122 6834 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6123 6835 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span 6124 6836 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Add 6125 substance</b> – this allows one to enter a new substance that is not among the 6126 previously defined ones. Give it a name, element composition and volume/density; 6127 GSAS-IIwill compute the scattering contrast data for it.</span></p>6837 substance</b> – this allows one to enter a new substance that is not among the previously 6838 defined ones. Give it a name, element composition and volume/density; GSAS-II 6839 will compute the scattering contrast data for it.</span></p> 6128 6840 6129 6841 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6130 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6842 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6131 6843 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6132 6844 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span … … 6136 6848 6137 6849 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6138 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6850 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6139 6851 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6140 6852 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span 6141 6853 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><b>Delete 6142 substance</b> – this allows one to remove any substance but not vacuum or unit scatterer.</span></p> 6854 substance</b> – this allows one to remove any substance but not vacuum or unit 6855 scatterer.</span></p> 6143 6856 6144 6857 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6145 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6858 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6146 6859 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6147 6860 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span … … 6151 6864 6152 6865 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6153 auto;text-indent:-.25in;mso-list:l1 0level2 lfo16;tab-stops:list 1.25in'><span6866 auto;text-indent:-.25in;mso-list:l12 level2 lfo16;tab-stops:list 1.25in'><span 6154 6867 style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6155 6868 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span … … 6158 6871 6159 6872 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; 6160 text-indent:-.25in;mso-list:l1 0level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span6873 text-indent:-.25in;mso-list:l12 level1 lfo16'><span style='mso-bookmark:SASD_Substances'><![if !supportLists]><span 6161 6874 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 6162 6875 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]>You … … 6173 6886 style='mso-fareast-font-family:"Times New Roman"'>This window shows the various 6174 6887 sample-dependent parameters for the selected small angle pattern. All values 6175 shown in this window can be edited. Note that the last three parameters (named 6176 FreePrm<i>X</i>, <i>X</i>=1,2,3) have labels that can be changed. If changed in 6177 one histogram, the same label is used for all histograms. When a label is 6178 changed, the Comments tree item for each SASD histogram is searched for a 6179 matching "Label=value" pair (differences in letter case between the 6180 two label strings is ignored). When found, the value is converted to a float 6181 and saved as the appropriate Sample Parameter. The last two items define the 6182 two components of a small angle scattering sample. One comprises the objects of 6183 interest while the other is the marix they are embedded in. The small angle 6184 pattern then results from the shape and scattering contrast between the two 6185 materials.</span></a></p> 6888 shown in this window can be edited. Note that the last three parameters (named </span></a><span 6889 class=SpellE><span style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family: 6890 "Times New Roman"'>FreePrm<i>X</i></span></span></span><span style='mso-bookmark: 6891 SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>, <i>X</i>=1,2,3) 6892 have labels that can be changed. If changed in one histogram, the same label is 6893 used for all histograms. When a label is changed, the Comments tree item for 6894 each SASD histogram is searched for a matching "Label=value" pair 6895 (differences in letter case between the two label strings is ignored). When 6896 found, the value is converted to a float and saved as the appropriate Sample 6897 Parameter. The last two items define the two components of a small angle 6898 scattering sample. One comprises the objects of interest while the other is the 6899 <span class=SpellE>marix</span> they are embedded in. The small angle pattern 6900 then results from the shape and scattering contrast between the two materials.</span></span></p> 6186 6901 6187 6902 <h5 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>What can I … … 6209 6924 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6210 6925 style='mso-fareast-font-family:"Times New Roman"'>This loads sample parameters 6211 from a previously saved .samprm file. <o:p></o:p></span></span></p> 6926 from a previously <span class=GramE>saved .<span class=SpellE>samprm</span></span> 6927 file. <o:p></o:p></span></span></p> 6212 6928 6213 6929 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span … … 6216 6932 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6217 6933 style='mso-fareast-font-family:"Times New Roman"'>This saves the sample 6218 parameters to a file with the extension ’.samprm’. A file dialog box will 6219 appear to ask for the name of the file to be written. <o:p></o:p></span></span></p> 6934 parameters to a file with the <span class=GramE>extension ’</span>.<span 6935 class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name 6936 of the file to be written. <o:p></o:p></span></span></p> 6220 6937 6221 6938 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span … … 6235 6952 <p class=MsoNormal style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><span 6236 6953 style='mso-fareast-font-family:"Times New Roman"'>This copies only the sample 6237 parameter that are selected to other selected SASD patterns but is otherwise 6238 similar to"Copy". <o:p></o:p></span></span></p>6954 parameter that are selected to other selected SASD patterns but is otherwise <span 6955 class=GramE>similar to</span> "Copy". <o:p></o:p></span></span></p> 6239 6956 6240 6957 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span … … 6250 6967 style='mso-fareast-font-family:"Times New Roman"'>This is used to set a single 6251 6968 selected sample parameter for a selected set of SASD histograms. The same value 6252 can be used for all histograms or a dialog can be used to provide a table where 6253 you can set the values differently for each of selected histograms. <o:p></o:p></span></span></p> 6969 can be used for all <span class=GramE>histograms</span> or a dialog can be used 6970 to provide a table where you can set the values differently for each of 6971 selected histograms. <o:p></o:p></span></span></p> 6254 6972 6255 6973 <p class=MsoNormal style='margin-left:1.0in'><span style='mso-bookmark:SASD_Models'><b><span … … 6262 6980 6263 6981 <pre style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'><o:p> </o:p></span></pre><pre 6264 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>#filename<span style='mso-spacerun:yes'> </span>temperature pressure ignore-me<span style='mso-spacerun:yes'> </span>humidity</span></pre><pre 6982 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>#filename<span style='mso-spacerun:yes'> </span>temperature pressure ignore-<span 6983 class=GramE>me<span style='mso-spacerun:yes'> </span>humidity</span></span></pre><pre 6265 6984 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>LaB6_dc250.tif<span style='mso-spacerun:yes'> </span>100<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.2</span></pre><pre 6266 6985 style='margin-left:.25in'><span style='mso-bookmark:SASD_Models'>LaB6_dc300.tif<span style='mso-spacerun:yes'> </span>150<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.25</span></pre> … … 6268 6987 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6269 6988 style='mso-bookmark:SASD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>Note 6270 that the first line(s) in the file can be a header, but each header line must start 6271 marked with a hash (#). A header is not required. "Columns" in the 6272 table are separated by one or more delimiters (which may be a comma, tab or 6273 space). Note that columns do not need to be aligned, as long as each entry is 6274 spaced by at least one delimiter. The first column in the table is used to look 6275 up SASD entries where the initial space-delimited string after the SASD tag 6276 ("myfile" in "SASD myfile AZM=180...") must match the 6989 that the first line(s) in the file can be a header, but each header line must 6990 start marked with a hash (#). A header is not required. "Columns" in 6991 the table are separated by one or more delimiters (which may be a comma, <span 6992 class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span 6993 class=GramE>as long as</span> each entry is spaced by at least one delimiter. 6994 The first column in the table is used to look up SASD entries where the initial 6995 space-delimited string after the SASD tag ("<span class=SpellE>myfile</span>" 6996 in "SASD <span class=SpellE>myfile</span> AZM=180...") must match the 6277 6997 table. Subsequent columns can then be mapped to sample parameters or can be 6278 6998 ignored, using a dialog window. <o:p></o:p></span></span></p> … … 6295 7015 four different forms:</span></p> 6296 7016 6297 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l1 6level1 lfo17;7017 <p class=MsoListParagraphCxSpFirst style='text-indent:-.25in;mso-list:l18 level1 lfo17; 6298 7018 tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6299 7019 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: 6300 7020 "Times New Roman"'><span style='mso-list:Ignore'>1.<span style='font:7.0pt "Times New Roman"'> 6301 </span></span></span><![endif]><b>Size Dist.</b> – this represents the size distribution6302 for particles of a selected shape (usually “spheroid”, but others possible) via 6303 maximum entropy or the Interior-Point Gradient (IPG) method. The result is a 6304 volume distribution of particle diameters in </span><span style='mso-bookmark: 6305 SASD_Models'><span style='font-family:"Calibri",sans-serif'>Å</span>.</span></p>6306 6307 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 6level1 lfo17;7021 </span></span></span><![endif]><b>Size Dist.</b> – this represents the size 7022 distribution for particles of a selected shape (usually “spheroid”, but others 7023 possible) via maximum entropy or the Interior-Point Gradient (IPG) method. The 7024 result is a volume distribution of particle diameters in </span><span 7025 style='mso-bookmark:SASD_Models'><span style='font-family:"Calibri",sans-serif'>Å</span>.</span></p> 7026 7027 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo17; 6308 7028 tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6309 7029 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: … … 6315 7035 style='font-family:"Calibri",sans-serif'>Å)</span> and magnitude.</span></p> 6316 7036 6317 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l1 6level1 lfo17;7037 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo17; 6318 7038 tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6319 7039 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: … … 6323 7043 gives the distribution of all interatomic vectors within the protein.</span></p> 6324 7044 6325 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l1 6level1 lfo17;7045 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l18 level1 lfo17; 6326 7046 tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6327 7047 style='mso-bookmark:SASD_Models'><![if !supportLists]><span style='mso-fareast-font-family: … … 6395 7115 window shows whatever comment lines found above the QIE table when the 6396 7116 reflectometry data file was read by GSAS-II. If you are lucky, there will be 6397 useful information here (e.g. sample name, date collected, wavelength used, 6398 etc.). If not, this window will be blank. The text is read-only.</p> 7117 useful information here (<span class=GramE>e.g.</span> sample name, date 7118 collected, wavelength used, etc.). If not, this window will be blank. The text 7119 is read-only.</p> 6399 7120 6400 7121 <h4 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 6414 7135 6415 7136 <p style='margin-left:.5in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6416 style='mso-bookmark:REFD_Limits'>You can change the "new" values for 6417 Tmin and Tmax as needed. Change the upper and lower Tmin values by clicking on 6418 the appropriate vertical line and dragging it to the right or left or by typing 7137 style='mso-bookmark:REFD_Limits'>You can change the "new" values for <span 7138 class=SpellE>Tmin</span> and <span class=SpellE>Tmax</span> as needed. Change 7139 the upper and lower <span class=SpellE>Tmin</span> values by clicking on the 7140 appropriate vertical line and dragging it to the right or left or by typing 6419 7141 values into the data window. </span></p> 6420 7142 … … 6494 7216 6495 7217 <p class=MsoListParagraphCxSpFirst style='margin-left:.75in;mso-add-space:auto; 6496 text-indent:-.25in;mso-list:l 19level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span7218 text-indent:-.25in;mso-list:l21 level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6497 7219 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6498 7220 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span … … 6501 7223 6502 7224 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6503 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7225 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6504 7226 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6505 7227 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>a.<span … … 6511 7233 6512 7234 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6513 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7235 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6514 7236 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6515 7237 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>b.<span … … 6519 7241 6520 7242 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6521 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7243 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6522 7244 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6523 7245 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span … … 6528 7250 6529 7251 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6530 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7252 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6531 7253 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6532 7254 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>d.<span … … 6536 7258 6537 7259 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6538 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7260 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6539 7261 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6540 7262 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>e.<span … … 6544 7266 6545 7267 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6546 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7268 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6547 7269 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6548 7270 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>f.<span … … 6552 7274 6553 7275 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.25in;mso-add-space: 6554 auto;text-indent:-.25in;mso-list:l 19level2 lfo20;tab-stops:list 1.25in'><span7276 auto;text-indent:-.25in;mso-list:l21 level2 lfo20;tab-stops:list 1.25in'><span 6555 7277 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6556 7278 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span … … 6559 7281 6560 7282 <p class=MsoListParagraphCxSpLast style='margin-left:.75in;mso-add-space:auto; 6561 text-indent:-.25in;mso-list:l 19level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span7283 text-indent:-.25in;mso-list:l21 level1 lfo20;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6562 7284 style='mso-bookmark:REFD_Sample_Parameters'><![if !supportLists]><span 6563 7285 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span … … 6575 7297 window shows the various sample-dependent parameters for the selected 6576 7298 reflectometry pattern. All values shown in this window can be edited. Note that 6577 the last three parameters (named FreePrm<i>X</i>, <i>X</i>=1,2,3) have labels 6578 that can be changed. If changed in one histogram, the same label is used for 6579 all histograms. When a label is changed, the Comments tree item for each REFD 6580 histogram is searched for a matching "Label=value" pair (differences 6581 in letter case between the two label strings is ignored). When found, the value 6582 is converted to a float and saved as the appropriate Sample Parameter. </span></a></p> 7299 the last three parameters (named </span></a><span class=SpellE><span 7300 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>FreePrm<i>X</i></span></span></span><span 7301 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>, 7302 <i>X</i>=1,2,3) have labels that can be changed. If changed in one histogram, 7303 the same label is used for all histograms. When a label is changed, the 7304 Comments tree item for each REFD histogram is searched for a matching 7305 "Label=value" pair (differences in letter case between the two label 7306 strings is ignored). When found, the value is converted to a float and saved as 7307 the appropriate Sample Parameter. </span></span></p> 6583 7308 6584 7309 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6609 7334 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6610 7335 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6611 loads sample parameters from a previously saved .samprm file. <o:p></o:p></span></span></p> 7336 loads sample parameters from a previously <span class=GramE>saved .<span 7337 class=SpellE>samprm</span></span> file. <o:p></o:p></span></span></p> 6612 7338 6613 7339 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6616 7342 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6617 7343 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6618 saves the sample parameters to a file with the extension ’.samprm’. A file 6619 dialog box will appear to ask for the name of the file to be written. <o:p></o:p></span></span></p> 7344 saves the sample parameters to a file with the <span class=GramE>extension ’</span>.<span 7345 class=SpellE>samprm</span>’. A file dialog box will appear to ask for the name 7346 of the file to be written. <o:p></o:p></span></span></p> 6620 7347 6621 7348 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6637 7364 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6638 7365 copies only the sample parameter that are selected to other selected REFD 6639 patterns but is otherwise similar to "Copy". <o:p></o:p></span></span></p> 7366 patterns but is otherwise <span class=GramE>similar to</span> "Copy". 7367 <o:p></o:p></span></span></p> 6640 7368 6641 7369 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6654 7382 style='mso-bookmark:REFD_Models'><span style='mso-fareast-font-family:"Times New Roman"'>This 6655 7383 is used to set a single selected sample parameter for a selected set of REFD histograms. 6656 The same value can be used for all histograms or a dialog can be used to6657 provide a table where you can set the values differently for each of selected 6658 histograms. <o:p></o:p></span></span></p>7384 The same value can be used for all <span class=GramE>histograms</span> or a 7385 dialog can be used to provide a table where you can set the values differently 7386 for each of selected histograms. <o:p></o:p></span></span></p> 6659 7387 6660 7388 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6668 7396 6669 7397 <pre style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'><o:p> </o:p></span></pre><pre 6670 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>#filename<span style='mso-spacerun:yes'> </span>temperature pressure ignore-me<span style='mso-spacerun:yes'> </span>humidity</span></pre><pre 7398 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>#filename<span style='mso-spacerun:yes'> </span>temperature pressure ignore-<span 7399 class=GramE>me<span style='mso-spacerun:yes'> </span>humidity</span></span></pre><pre 6671 7400 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>LaB6_dc250.tif<span style='mso-spacerun:yes'> </span>100<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.2</span></pre><pre 6672 7401 style='margin-left:.25in'><span style='mso-bookmark:REFD_Models'>LaB6_dc300.tif<span style='mso-spacerun:yes'> </span>150<span style='mso-spacerun:yes'> </span>1<span style='mso-spacerun:yes'> </span>test<span style='mso-spacerun:yes'> </span>.25</span></pre> … … 6676 7405 that the first line(s) in the file can be a header, but each header line must 6677 7406 start marked with a hash (#). A header is not required. "Columns" in 6678 the table are separated by one or more delimiters (which may be a comma, tab or 6679 space). Note that columns do not need to be aligned, as long as each entry is 6680 spaced by at least one delimiter. The first column in the table is used to look 6681 up REFD entries where the initial space-delimited string after the REFD tag 6682 ("myfile" in " REFD myfile AZM=180...") must match the table. 6683 Subsequent columns can then be mapped to sample parameters or can be ignored, 6684 using a dialog window. <o:p></o:p></span></span></p> 7407 the table are separated by one or more delimiters (which may be a comma, <span 7408 class=GramE>tab</span> or space). Note that columns do not need to be aligned, <span 7409 class=GramE>as long as</span> each entry is spaced by at least one delimiter. 7410 The first column in the table is used to look up REFD entries where the initial 7411 space-delimited string after the REFD tag ("<span class=SpellE>myfile</span>" 7412 in " REFD <span class=SpellE>myfile</span> AZM=180...") must match 7413 the table. Subsequent columns can then be mapped to sample parameters or can be 7414 ignored, using a dialog window. <o:p></o:p></span></span></p> 6685 7415 6686 7416 <p class=MsoNormal style='margin-left:1.0in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6699 7429 <p class=MsoNormal style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6700 7430 style='mso-bookmark:REFD_Models'>A reflectometry model is composed of a 6701 sequence of layers beginning with the medium (“superphase”) as the top layer in 6702 which the incident and scattered radiation paths are located (usually “vacuum” 6703 = air or other gasses) and ending with the bottom layer (“substrate”) upon 6704 which the sample layers have been deposited. The substrate is considered to be 6705 “infinite” in thickness. The sample layers in between are each defined as a 6706 particular substance with a thickness and upper surface “roughness”. The 6707 surface roughness describes the possibility of an interlayer mixing with the 6708 previous layer. Their scattering density can also be scaled and could include 6709 polarized magnetic neutron scatterers. The layer sequence is defined so that 6710 complex or multiple layers can be defined.</span></p> 7431 sequence of layers beginning with the medium (“<span class=SpellE>superphase</span>”) 7432 as the top layer in which the incident and scattered radiation paths are 7433 located (usually “vacuum” = air or other gasses) and ending with the bottom 7434 layer (“substrate”) upon which the sample layers have been deposited. The 7435 substrate <span class=GramE>is considered to be</span> “infinite” in thickness. 7436 The sample layers in between are each defined as a particular substance with a 7437 thickness and upper surface “roughness”. The surface roughness describes the 7438 possibility of an interlayer mixing with the previous layer. Their scattering 7439 density can also be scaled and could include polarized magnetic neutron 7440 scatterers. The layer sequence is defined so that complex or multiple layers 7441 can be defined.</span></p> 6711 7442 6712 7443 <h5 style='margin-left:.25in;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span … … 6771 7502 6772 7503 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6773 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II can be run on 6774 Windows, Linux and Macintosh/OS X computers, but the GUI follows the native 6775 style of Mac OS X. On Windows and some versions of Linux, the menu bars appears 6776 on top of the main window. On the Mac, the menu appears at the location that has 6777 been configured for menus (usually at the top of the screen). GSAS-II defines 6778 actions for both the left and right buttons on a two-button mouse, If a two or 6779 three-button mouse is used with a Mac, these mouse buttons will work as 6780 intended. If using a Mac touchpad or single-button mouse, clicking the touchpad 6781 or mouse button will generate a "left button" click. Hold down the 6782 control-key to generate a "right button" click. <o:p></o:p></span></p> 7504 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II can be run on Windows, 7505 <span class=GramE>Linux</span> and Macintosh/OS X computers, but the GUI 7506 follows the native style of Mac OS X. On Windows and some versions of Linux, 7507 the menu bars <span class=GramE>appears</span> on top of the main window. On 7508 the Mac, the menu appears at the location that has been configured for menus 7509 (usually at the top of the screen). GSAS-II defines actions for both the left 7510 and right buttons on a two-button mouse, If a two or three-button mouse is used 7511 with a Mac, these mouse buttons will work as intended. If using a Mac touchpad 7512 or single-button mouse, clicking the touchpad or mouse button will generate a 7513 "left button" click. Hold down the control-key to generate a 7514 "right button" click. <o:p></o:p></span></p> 6783 7515 6784 7516 <h3 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a … … 6786 7518 6787 7519 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><span 6788 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides a number of6789 c onfiguration settings that can be changed via variables that can be set and6790 saved. These are controlled in the File/Preferences menu item (on Macthe6791 Preferences menu is found in the usual place on Macs, in the main application 6792 menu). These settings are optionally saved from for subsequent runs in a file 6793 named </span><tt><span style='font-size:10.0pt'>config.py</span></tt><span6794 style=' mso-fareast-font-family:"Times New Roman"'>. More information about this6795 can be found in the <a7520 style='mso-fareast-font-family:"Times New Roman"'>GSAS-II provides <span 7521 class=GramE>a number of</span> configuration settings that can be changed via 7522 variables that can be set and saved. These are controlled in the 7523 File/Preferences menu item (on Mac the Preferences menu is found in the usual 7524 place on Macs, in the main application menu). These settings are optionally 7525 saved from for subsequent runs in a file named </span><tt><span 7526 style='font-size:10.0pt'>config.py</span></tt><span style='mso-fareast-font-family: 7527 "Times New Roman"'>. More information about this can be found in the <a 6796 7528 href="https://gsas-ii.readthedocs.io/en/latest/GSASIIutil.html#module-config_example">appropriate 6797 7529 section of the Programmer's documentation</a>. <o:p></o:p></span></p> … … 6809 7541 6810 7542 <h3 style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><a 6811 name=fullrmc><strong>Access to fullrmc</strong></a></h3> 7543 name=fullrmc><strong>Access to </strong></a><span class=SpellE><span 7544 style='mso-bookmark:fullrmc'><strong>fullrmc</strong></span></span><span 7545 style='mso-bookmark:fullrmc'></span></h3> 6812 7546 6813 7547 <span style='mso-bookmark:fullrmc'></span> 6814 7548 6815 7549 <p class=MsoNormal style='tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'>The 6816 fullrmc program is a large-box pair distribution function modeling library 6817 developed by Bachir Aoun ["Fullrmc, a Rigid Body Reverse Monte Carlo 6818 Modeling Package Enabled with Machine Learning and Artificial 6819 Intelligence", B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>, 37, 6820 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>]. 6821 Extensive information about fullrmc is found, including a number of explanatory 6822 videos, along with the source code on GitHub: <a 6823 href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>. 6824 Use of fullrmc requires a set of Python packages that can be installed along 6825 with the packages needed for GSAS-II, but Windows and MacOS users will likely 6826 find it easier to install a pre-compiled version of fullrmc by downloading it <a 7550 <span class=SpellE>fullrmc</span> program is a large-box pair distribution 7551 function modeling library developed by Bachir Aoun ["<span class=SpellE>Fullrmc</span>, 7552 a Rigid Body Reverse Monte Carlo Modeling Package Enabled with Machine Learning 7553 and Artificial Intelligence", B. Aoun, <i>Jour. Comp. Chem.</i> <b>(2016)</b>, 7554 37, 1102-1111. DOI: <a href="https://doi.org/10.1002/jcc.24304">10.1002/jcc.24304</a>]. 7555 Extensive information about <span class=SpellE>fullrmc</span> is found, 7556 including <span class=GramE>a number of</span> explanatory videos, along with 7557 the source code on GitHub: <a href="https://bachiraoun.github.io/fullrmc/">https://bachiraoun.github.io/fullrmc/</a>. 7558 Use of <span class=SpellE>fullrmc</span> requires a set of Python packages that 7559 can be installed along with the packages needed for GSAS-II, but Windows and 7560 MacOS users will likely find it easier to install a pre-compiled version of <span 7561 class=SpellE>fullrmc</span> by downloading it <a 6827 7562 href="https://drive.google.com/drive/folders/10hxmQviKoMaW9R4MxsaiDyPSretxr_P7">from 6828 here</a>. To locate a version of Python containing fullrmc, the following6829 locations are checked (in the order specified): </p>7563 here</a>. To locate a version of Python containing <span class=SpellE>fullrmc</span>, 7564 the following locations are checked (in the order specified): </p> 6830 7565 6831 7566 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 6832 margin-left:.5in;text-indent:-.25in;mso-list:l1 1level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span7567 margin-left:.5in;text-indent:-.25in;mso-list:l13 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 6833 7568 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 6834 7569 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 6835 7570 style='mso-fareast-font-family:"Times New Roman"'>The GSAS-II <a 6836 href="#Preferences">configuration variable</a> </span>< tt><span6837 style='font-size:10.0pt'>fullrmc_exec</span></tt>< span style='mso-fareast-font-family:7571 href="#Preferences">configuration variable</a> </span><span class=SpellE><tt><span 7572 style='font-size:10.0pt'>fullrmc_exec</span></tt></span><span style='mso-fareast-font-family: 6838 7573 "Times New Roman"'> can point to a Python image. <o:p></o:p></span></p> 6839 7574 6840 7575 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 6841 margin-left:.5in;text-indent:-.25in;mso-list:l1 1level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span7576 margin-left:.5in;text-indent:-.25in;mso-list:l13 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 6842 7577 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 6843 7578 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 6844 7579 style='mso-fareast-font-family:"Times New Roman"'>The Python interpreter 6845 running GSAS-II is checked if fullrmc can be imported <o:p></o:p></span></p> 7580 running GSAS-II is checked if <span class=SpellE>fullrmc</span> can be imported 7581 <o:p></o:p></span></p> 6846 7582 6847 7583 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 6848 margin-left:.5in;text-indent:-.25in;mso-list:l1 1level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span7584 margin-left:.5in;text-indent:-.25in;mso-list:l13 level1 lfo21;tab-stops:45.8pt 91.6pt 137.4pt 183.2pt 229.0pt 274.8pt 320.6pt 366.4pt 412.2pt 458.0pt 503.8pt 549.6pt 595.4pt 641.2pt 687.0pt 732.8pt'><![if !supportLists]><span 6849 7585 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 6850 7586 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span … … 6853 7589 GSAS-II binaries are found, the current default location and all directories in 6854 7590 the system path are all checked for a file named </span><tt><span 6855 style='font-size:10.0pt'>" fullrmc*macOS*i386-64bit"</span></tt><span7591 style='font-size:10.0pt'>"<span class=SpellE>fullrmc</span>*macOS*i386-64bit"</span></tt><span 6856 7592 style='mso-fareast-font-family:"Times New Roman"'> (MacOS), </span><tt><span 6857 style='font-size:10.0pt'>" fullrmc*.exe"</span></tt><span7593 style='font-size:10.0pt'>"<span class=SpellE>fullrmc</span>*.exe"</span></tt><span 6858 7594 style='mso-fareast-font-family:"Times New Roman"'> (Windows) or </span><tt><span 6859 style='font-size:10.0pt'>" fullrmc*"</span></tt><span7595 style='font-size:10.0pt'>"<span class=SpellE>fullrmc</span>*"</span></tt><span 6860 7596 style='mso-fareast-font-family:"Times New Roman"'> (Linux). <o:p></o:p></span></p> 6861 7597
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