Changeset 5051
- Timestamp:
- Oct 22, 2021 6:13:54 PM (2 years ago)
- Location:
- trunk
- Files:
-
- 5 edited
Legend:
- Unmodified
- Added
- Removed
-
trunk/GSASIIctrlGUI.py
r5047 r5051 7495 7495 btn3 = wx.Button(mnpnl, wx.ID_ANY, "Browse") 7496 7496 btn3.Bind(wx.EVT_BUTTON, OnBrowse) 7497 sizer.Add(btn3,0,wx.ALIGN_ RIGHT|wx.ALIGN_CENTER_VERTICAL)7497 sizer.Add(btn3,0,wx.ALIGN_CENTER_VERTICAL) 7498 7498 mnsizer.Add(sizer,0,wx.EXPAND) 7499 7499 … … 7505 7505 btn4 = wx.Button(mnpnl, wx.ID_ANY, "Browse") 7506 7506 btn4.Bind(wx.EVT_BUTTON, OnBrowse) 7507 sizer.Add(btn4,0,wx.ALIGN_ RIGHT|wx.ALIGN_CENTER_VERTICAL)7507 sizer.Add(btn4,0,wx.ALIGN_CENTER_VERTICAL) 7508 7508 mnsizer.Add(sizer,0,wx.EXPAND) 7509 7509 -
trunk/GSASIIdataGUI.py
r5046 r5051 6071 6071 self.AutoSearch = self.PeakEdit.Append(G2G.wxID_AUTOSEARCH,'Auto search','Automatic peak search') 6072 6072 self.UnDo = self.PeakEdit.Append(G2G.wxID_UNDO,'UnDo','Undo last least squares refinement') 6073 self.PeakFit = self.PeakEdit.Append(G2G.wxID_LSQPEAKFIT,'Peakfit ','Peak fitting' )6073 self.PeakFit = self.PeakEdit.Append(G2G.wxID_LSQPEAKFIT,'Peakfit\tCtrl+P','Peak fitting' ) 6074 6074 self.PFOneCycle = self.PeakEdit.Append(G2G.wxID_LSQONECYCLE,'Peakfit one cycle','One cycle of Peak fitting' ) 6075 6075 self.PeakEdit.Append(G2G.wxID_RESETSIGGAM,'Reset sig and gam','Reset sigma and gamma to global fit' ) -
trunk/GSASIIfpaGUI.py
r4959 r5051 98 98 Citation = '''MH Mendenhall, K Mullen && JP Cline (2015), J. Res. of NIST, 120, p223. DOI: 10.6028/jres.120.014 99 99 100 For Incident Beam Mono model, also cite: MH Mendenhall, D . Black && JP Cline, J. Appl. Cryst. (2019), 52, p1087. DOI: 10.1107/S1600576719010951100 For Incident Beam Mono model, also cite: MH Mendenhall, D Black && JP Cline (2019), J. Appl. Cryst., 52, p1087. DOI: 10.1107/S1600576719010951 101 101 ''' 102 102 … … 181 181 text.SetBackgroundColour(wx.WHITE) 182 182 prmSizer.Add(text,0,wx.EXPAND) 183 txtSizer = wx.BoxSizer(wx.HORIZONTAL) 183 184 text = wx.StaticText(prmPnl,wx.ID_ANY,'explanation',style=wx.ALIGN_CENTER) 184 185 text.SetBackgroundColour(wx.WHITE) 185 prmSizer.Add(text,0,wx.EXPAND) 186 txtSizer.Add(text,1,wx.EXPAND) 187 txtSizer.Add(G2G.HelpButton(prmPnl,helpIndex='FPAinput')) 188 prmSizer.Add(txtSizer,0,wx.EXPAND) 186 189 for lbl,defVal,text in itemList: 187 190 prmSizer.Add(wx.StaticText(prmPnl,wx.ID_ANY,lbl),1,wx.ALIGN_RIGHT|WACV,1) … … 750 753 if dlg.GetSizer(): dlg.GetSizer().Clear(True) 751 754 MainSizer = wx.BoxSizer(wx.VERTICAL) 752 MainSizer.Add(wx.StaticText(dlg,wx.ID_ANY, 755 topSizer = wx.BoxSizer(wx.HORIZONTAL) 756 topSizer.Add(wx.StaticText(dlg,wx.ID_ANY, 753 757 'Fit Profile Parameters to Peaks from Fundamental Parameters', 754 style=wx.ALIGN_CENTER),0,wx.EXPAND) 755 MainSizer.Add((-1,5)) 758 style=wx.ALIGN_CENTER),0) 759 topSizer.Add((5,-1),1,wx.EXPAND) 760 topSizer.Add(G2G.HelpButton(dlg,helpIndex='FPA')) 761 MainSizer.Add(topSizer,0,wx.EXPAND) 762 G2G.HorizontalLine(MainSizer,dlg) 763 MainSizer.Add((5,5),0) 756 764 prmSizer = wx.FlexGridSizer(cols=2,hgap=3,vgap=5) 757 765 text = wx.StaticText(dlg,wx.ID_ANY,'value',style=wx.ALIGN_CENTER) -
trunk/GSASIIstrIO.py
r5038 r5051 3654 3654 for i,px in enumerate(['Px:','Py:','Pz:']): 3655 3655 name = pfx+rbfx+px+rbsx 3656 if name not in parmDict: continue 3656 3657 namstr += '%12s'%('Pos '+px[1]) 3657 3658 valstr += '%12.5f'%(parmDict[name]) … … 3662 3663 for i,po in enumerate(['Oa:','Oi:','Oj:','Ok:']): 3663 3664 name = pfx+rbfx+po+rbsx 3665 if name not in parmDict: continue 3664 3666 namstr += '%12s'%('Ori '+po[1]) 3665 3667 valstr += '%12.5f'%(parmDict[name]) … … 3669 3671 sigstr += 12*' ' 3670 3672 name = pfx+rbfx+'f:'+rbsx 3671 namstr += '%12s'%('Frac') 3672 valstr += '%12.5f'%(parmDict[name]) 3673 if name in sigDict: 3674 sigstr += '%12.5f'%(sigDict[name]) 3675 else: 3676 sigstr += 12*' ' 3673 if name in parmDict: 3674 namstr += '%12s'%('Frac') 3675 valstr += '%12.5f'%(parmDict[name]) 3676 if name in sigDict: 3677 sigstr += '%12.5f'%(sigDict[name]) 3678 else: 3679 sigstr += 12*' ' 3677 3680 return (namstr,valstr,sigstr) 3678 3681 -
trunk/help/gsasII.html
r5038 r5051 2142 2142 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>1.<span 2143 2143 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2144 style='mso-fareast-font-family:"Times New Roman"'>Menu <b>File</b> <o:p></o:p></span></p> 2145 2144 style='mso-fareast-font-family:"Times New Roman"'><b>File</b> Menu<o:p></o:p></span></p> 2145 2146 <P></P> 2146 2147 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2147 2148 "Times New Roman"'>Open project…</span></b><span style='mso-fareast-font-family: 2148 2149 "Times New Roman"'> <o:p></o:p></span></p> 2149 2150 2150 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2151 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2151 2152 "Times New Roman"'>Open a previously saved GSAS-II project file ({project}.<span 2152 2153 class=SpellE>gpx</span>). If you currently have a project file open, you are 2153 2154 asked if it is OK to overwrite it; Cancel will cancel the read process. <o:p></o:p></span></p> 2154 2155 2155 <p style='margin-left:. 5in'>Note that as files are saved, copies of the2156 <p style='margin-left:.9in'>Note that as files are saved, copies of the 2156 2157 previous version are saved as backup files, named as {project}.<span 2157 2158 class=SpellE>bak</span>{<span class=SpellE><i>i</i></span>}.<span class=SpellE>gpx</span>, … … 2169 2170 "Times New Roman"'> <o:p></o:p></span></p> 2170 2171 2171 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2172 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2172 2173 "Times New Roman"'>Save the current project. If this is a new project that has 2173 2174 not yet been saved, you will be prompted for a new name in a file dialog (you … … 2181 2182 "Times New Roman"'> <o:p></o:p></span></p> 2182 2183 2183 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2184 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2184 2185 "Times New Roman"'>Save the current project in a specified project file. You 2185 2186 will be prompted for a new name in a file dialog (you may optionally change the … … 2191 2192 "Times New Roman"'> <o:p></o:p></span></p> 2192 2193 2193 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2194 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2194 2195 "Times New Roman"'>Discards any changes made to the current project since the 2195 2196 last save and creates a new empty project. <o:p></o:p></span></p> … … 2199 2200 "Times New Roman"'> <o:p></o:p></span></p> 2200 2201 2201 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2202 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2202 2203 "Times New Roman"'>Provides access to GSAS-II configuration settings, as 2203 2204 described in the <a href="#Preferences">Configuration Variables</a> section. <o:p></o:p></span></p> … … 2207 2208 <o:p></o:p></span></p> 2208 2209 2209 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2210 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2210 2211 "Times New Roman"'>Exit the GSAS-II program. Discards any changes made to the 2211 2212 current project since the last save. You can also exit GSAS-II by pressing the 2212 2213 red X in the upper right (Windows) or left (Mac). <o:p></o:p></span></p> 2213 2214 2215 <P></P> 2214 2216 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2215 2217 margin-left:.7in;text-indent:-.25in;mso-list:l2 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span 2216 2218 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span 2217 2219 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2218 style='mso-fareast-font-family:"Times New Roman"'>Menu <b>Data</b> <o:p></o:p></span></p> 2220 style='mso-fareast-font-family:"Times New Roman"'><b>Data</b> Menu<o:p></o:p></span></p> 2221 <P></P> 2219 2222 2220 2223 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2222 2225 "Times New Roman"'> <o:p></o:p></span></p> 2223 2226 2224 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2227 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2225 2228 "Times New Roman"'>Read in a list of powder pattern peak positions as either a 2226 2229 d-spacing table or a set of 2theta positions; these can be used in GSAS-II … … 2231 2234 "Times New Roman"'> <o:p></o:p></span></p> 2232 2235 2233 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2236 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2234 2237 "Times New Roman"'>Form the sum of previously read powder patterns; each with a 2235 2238 multiplier. Can be used to accumulate data, subtract background or empty … … 2241 2244 "Times New Roman"'> <o:p></o:p></span></p> 2242 2245 2243 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2246 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2244 2247 "Times New Roman"'>Form the sum of previously read 2-D images; each with a 2245 2248 multiplier. Can be used to accumulate data, subtract background or empty … … 2252 2255 "Times New Roman"'><o:p></o:p></span></p> 2253 2256 2254 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2257 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2255 2258 "Times New Roman"'>This begins the creation of a new phase in the data tree 2256 2259 (under Phases). You are first prompted in a dialog box for a name to be … … 2265 2268 "Times New Roman"'> <o:p></o:p></span></p> 2266 2269 2267 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2270 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2268 2271 "Times New Roman"'>This will remove a phase from the data tree. A dialog box 2269 2272 will present the list of phases; pick one (or more) to delete. <o:p></o:p></span></p> … … 2273 2276 "Times New Roman"'> <o:p></o:p></span></p> 2274 2277 2275 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2278 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2276 2279 "Times New Roman"'>Rename a histogram entry. This should only be done before 2277 2280 the histogram is used in any phases: e.g. only rename data immediately after … … 2282 2285 "Times New Roman"'> <o:p></o:p></span></p> 2283 2286 2284 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2287 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2285 2288 "Times New Roman"'>This will remove an item from the data tree. A dialog box 2286 2289 with a list of choices for histograms is presented. Be sure to remove a … … 2291 2294 "Times New Roman"'> <o:p></o:p></span></p> 2292 2295 2293 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2296 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2294 2297 "Times New Roman"'>This will show child entries for specified type of items 2295 2298 (Images, Powder patterns, etc.)<o:p></o:p></span></p> … … 2299 2302 "Times New Roman"'> <o:p></o:p></span></p> 2300 2303 2301 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2304 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2302 2305 "Times New Roman"'>Move classes of Tree items around in the tree. Individual 2303 top-level tree items can be moved using the left mouse button. <o:p></o:p></span></p> 2304 2306 top-level tree items can be moved using the left mouse 2307 button. <o:p></o:p></span></p> 2308 2309 <P></P> 2305 2310 <p class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2306 2311 margin-left:.7in;text-indent:-.25in;mso-list:l2 level1 lfo1;tab-stops:list .5in'><![if !supportLists]><span 2307 2312 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>3.<span 2308 2313 style='font:7.0pt "Times New Roman"'> </span></span></span><![endif]><span 2309 style='mso-fareast-font-family:"Times New Roman"'>Menu <a name="Calculate_menu"><b>Calculate</b></a> 2314 style='mso-fareast-font-family:"Times New Roman"'><a 2315 name="Calculate_menu"><b>Calculate</b></a> Menu 2310 2316 <o:p></o:p></span></p> 2317 <P></P> 2311 2318 2312 2319 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: … … 2314 2321 "Times New Roman"'> <o:p></o:p></span></p> 2315 2322 2316 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2323 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2317 2324 "Times New Roman"'>This creates the pair distribution function (PDF) controls 2318 2325 for each powder pattern selected in the dialog box, but does not compute the … … 2324 2331 style='mso-fareast-font-family:"Times New Roman"'> <o:p></o:p></span></p> 2325 2332 2326 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2333 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2327 2334 "Times New Roman"'>This shows a dialog box with all the parameters for your 2328 2335 project; those to be refined are flagged ‘True’, otherwise ‘False’. Blanks indicate … … 2333 2340 index (if needed). Indexes all begin with ‘0’ (zero). <o:p></o:p></span></p> 2334 2341 2335 <p style='margin-left:. 5in'>Note that for atom positions, the coordinate values2342 <p style='margin-left:.9in'>Note that for atom positions, the coordinate values 2336 2343 (named as ‘p::<span class=SpellE>A<i>w</i>:n</span>’, where p is the phase 2337 2344 number, n is the atom number and <i>w</i> is x, y or z) is not a refinable parameter, … … 2348 2355 to be equal to -dx (-1*‘0::<span class=SpellE>dAx:n</span>’). </p> 2349 2356 2350 <p style='margin-left:. 5in'>Press the window exit button to exit this dialog2357 <p style='margin-left:.9in'>Press the window exit button to exit this dialog 2351 2358 box. </p> 2352 2359 … … 2355 2362 <o:p></o:p></span></p> 2356 2363 2357 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2364 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2358 2365 "Times New Roman"'>This performs the refinement (Pawley/Rietveld or single 2359 2366 crystal) according to the controls set in the <b><a href="#Controls">Controls</a></b> … … 2364 2371 "Times New Roman"'> <o:p></o:p></span></p> 2365 2372 2366 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2373 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2367 2374 "Times New Roman"'>This starts a sequential refinement with the data sets 2368 2375 selected in the <b><a href="#Controls">Controls</a></b> data tree item. <o:p></o:p></span></p> … … 2371 2378 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2372 2379 mso-list:l2 level1 lfo1;tab-stops:list .5in'><span style='mso-fareast-font-family: 2373 "Times New Roman"'> Menu <b>Import</b><o:p></o:p></span></li>2380 "Times New Roman"'><b>Import</b> Menu<o:p></o:p></span></li> 2374 2381 </ol> 2375 2382 2376 2383 <p style='margin-left:.5in'>GSAS-II uses separate routines to read in 2377 2384 information from external files that can be created and customized easily. See 2378 the GSAS-II Import Modules section of the <a href="#Programmers"><strong>Programmers 2385 the <A href="https://gsas-ii.readthedocs.io/en/latest/imports.html"> 2386 GSAS-II Import Modules section</A> of the <a href="#Programmers"><strong>Programmers 2379 2387 documentation</strong></a> for more information on this. Since it is easy to 2380 2388 support new formats, the documentation below may not list all supported … … 2385 2393 <o:p></o:p></span></p> 2386 2394 2387 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2395 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2388 2396 "Times New Roman"'>Read in 2-D powder diffraction images (multiple patterns can 2389 2397 be selected). A sub menu appears with choices for import of data. Each entry … … 2397 2405 as it will be needed <o:p></o:p></span></p> 2398 2406 2407 <P></P> 2399 2408 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2400 2409 "Times New Roman"'>Phase</span></b><span style='mso-fareast-font-family:"Times New Roman"'> 2401 2410 <o:p></o:p></span></p> 2402 2411 2403 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2412 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2404 2413 "Times New Roman"'>Creates a new phase by reading unit cell/symmetry/atom 2405 2414 coordinate information. GSAS-II can read information from a number of different 2406 2415 format files including: <o:p></o:p></span></p> 2407 2416 2408 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 2417 <P></P> 2418 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2409 2419 "Times New Roman"'>GSAS .EXP <o:p></o:p></span></p> 2410 2420 2411 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2421 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2412 2422 "Times New Roman"'>This reads one phase from a (old) GSAS experiment file (<span 2413 2423 class=SpellE>name.EXP</span>). The file name is found in a directory dialog; … … 2418 2428 You can change it if desired. <o:p></o:p></span></p> 2419 2429 2420 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2430 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2421 2431 "Times New Roman"'>PDB file <o:p></o:p></span></p> 2422 2432 2423 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2433 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2424 2434 "Times New Roman"'>This reads the macromolecular phase information from a 2425 2435 Protein Data Base file (name.PDB or <span class=SpellE>name.ENT</span>). The … … 2431 2441 can change it if desired. <o:p></o:p></span></p> 2432 2442 2433 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2443 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2434 2444 "Times New Roman"'>CIF file <o:p></o:p></span></p> 2435 2445 2436 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2446 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2437 2447 "Times New Roman"'>This reads one phase from a Crystallographic Information 2438 2448 File ({name}.CIF (or .<span class=SpellE>cif</span>). The file name is found in … … 2443 2453 desired. <o:p></o:p></span></p> 2444 2454 2445 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2455 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2446 2456 "Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p> 2447 2457 2448 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2458 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2449 2459 "Times New Roman"'>This reads one phase from a GSAS-II project file ({name}.<span 2450 2460 class=SpellE>gpx</span>). The file name is found in a directory dialog; you can … … 2454 2464 You can change it if desired. <o:p></o:p></span></p> 2455 2465 2456 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2466 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2457 2467 "Times New Roman"'>guess format from file <o:p></o:p></span></p> 2458 2468 2459 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2469 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2460 2470 "Times New Roman"'>This attempts to read one phase from a file trying the 2461 2471 formats as described above. On occasion, this command may not succeed in … … 2463 2473 correct format from the list. <o:p></o:p></span></p> 2464 2474 2475 <P></P> 2465 2476 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2466 2477 "Times New Roman"'>Powder Data</span></b><span style='mso-fareast-font-family: 2467 2478 "Times New Roman"'> <o:p></o:p></span></p> 2468 2479 2469 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2480 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2470 2481 "Times New Roman"'>Reads a powder diffraction data set in a variety of formats. 2471 2482 Results are placed in the GSAS-II data tree as ‘PWDR file name'. Information … … 2476 2487 extension) or a new GSAS-II .<span class=SpellE>instparm</span> file. <o:p></o:p></span></p> 2477 2488 2478 <p style='margin-left:. 5in'>Note that it is possible to apply corrections to2489 <p style='margin-left:.9in'>Note that it is possible to apply corrections to 2479 2490 the 2-theta, intensity or weight values by adding a Python command(s) to the 2480 2491 instrument (.<span class=SpellE>instprm</span>) parameter with a variable named … … 2483 2494 provided in the GSAS-II source directory for an example of how this is done. </p> 2484 2495 2485 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2496 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2486 2497 "Times New Roman"'>CIF file <o:p></o:p></span></p> 2487 2498 2488 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2499 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2489 2500 "Times New Roman"'>This reads one powder pattern (histogram) from a 2490 2501 Crystallographic Information File ({name}.CIF). The file name is found in a … … 2493 2504 command. <o:p></o:p></span></p> 2494 2505 2495 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2506 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2496 2507 "Times New Roman"'>GSAS-II .<span class=SpellE>gpx</span> file <o:p></o:p></span></p> 2497 2508 2498 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2509 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2499 2510 "Times New Roman"'>This reads powder patterns from a previously created GSAS-II 2500 2511 <span class=SpellE>gpx</span> project file. If the selected file has more than … … 2503 2514 the selected powder data sets. <o:p></o:p></span></p> 2504 2515 2505 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2516 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2506 2517 "Times New Roman"'>GSAS .<span class=SpellE>fxye</span> files <o:p></o:p></span></p> 2507 2518 2508 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2519 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2509 2520 "Times New Roman"'>This reads powder patterns (histograms) from the defined 2510 2521 GSAS format powder data files. GSAS file types STD, ESD, FXY and FXYE are … … 2514 2525 the choice(s). <o:p></o:p></span></p> 2515 2526 2516 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:2527 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2517 2528 "Times New Roman"'>TOPAS .<span class=SpellE>xye</span> files. <o:p></o:p></span></p> 2518 2529 2519 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2530 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2520 2531 "Times New Roman"'>This format is a simple 3-column (2-theta, intensity & 2521 2532 sig) text file. The file names are found in a directory dialog; you can change 2522 2533 directories as needed. <o:p></o:p></span></p> 2523 2534 2524 <p class=MsoNormal style='margin-left:.5in'><span style='mso-fareast-font-family: 2535 2536 2537 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2525 2538 "Times New Roman"'>guess format from file <o:p></o:p></span></p> 2526 2539 2527 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:2540 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2528 2541 "Times New Roman"'>This attempts to read one data set from a file trying the 2529 2542 formats as described above. On occasion, this command may not succeed in … … 2531 2544 correct format from the list. <o:p></o:p></span></p> 2532 2545 2546 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2547 "Times New Roman"'><i>other supported formats</I>: 2548 Bruker .RAW; 2549 FullProf .dat; 2550 Panalytical .xrdml; 2551 Comma-separated .csv; 2552 Rigaku .ras & .txt 2553 <o:p></o:p></span></p> 2554 2555 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2556 "Times New Roman"'>Other formats that are supported, but are only 2557 documented in the 2558 <A href=" 2559 https://gsas-ii.readthedocs.io/en/latest/imports.html#powder-data-import-routines"> 2560 Powder Data Imports section</A> of the <a 2561 href="#Programmers"><strong> 2562 Programmers 2563 documentation</strong></a>. 2564 2565 <o:p></o:p></span></p> 2566 2567 2568 <P></P> 2569 <p class=MsoNormal style='margin-left:0.7in'><span style='mso-fareast-font-family: 2570 "Times New Roman"'> 2571 Note that there are also three separate "special" import items, as 2572 documented below: 2573 <o:p></o:p></span></p> 2574 <P></P> 2575 2576 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2577 "Times New Roman"'> 2578 Simulate a dataset 2579 </span></p> 2580 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2581 "Times New Roman"'> 2582 This creates a histogram with all zero intensity values in it using a set of 2583 instrument parameters that are read in from a file or one of the 2584 default sets provided when Cancel is pressed at the prompt to select a 2585 file. The user is able to specify the data range and step size. 2586 One or more crystalline phases must also be provided to perform a 2587 crystallographic simulation. 2588 When the "Refine" menu command is initially used, the intensities are 2589 computed from these phases and the "observed" intensity 2590 values are set from these computed values, with superimposed "random" 2591 noise added (increase the scale factor to minimize this, if 2592 desired). Further refinements can then be used to fit to these 2593 simulated data. To reset the "observed" intensity 2594 values back to zero, to recompute them, use the "Edit range" button on 2595 the "PWDR" tree item that is created by this option. 2596 </span></p> 2597 2598 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2599 "Times New Roman"'> 2600 Auto Import 2601 </span></p> 2602 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2603 "Times New Roman"'> 2604 This brings up a window that reads in powder diffraction files as they 2605 are added to a directory. The file extension must determine the importer 2606 that will be used and a filter pattern is specified to determine which 2607 files will be read (e.g. use "<tt>*June23*.fxye</tt>" so that only 2608 files that contain the string "June23" will be read. 2609 </span></p> 2610 2611 <A name="FPA"> 2612 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2613 "Times New Roman"'> 2614 Fit Instr. profile from fundamental parms... 2615 </span></p></A> 2616 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2617 "Times New Roman"'> 2618 This option is used to compute instrument 2619 parameters from a set of fundamental parameters that describe a 2620 constant wavelength (most likely Bragg-Brentano) powder diffraction 2621 instrument. The user must first specify the data range to be 2622 used and then a set of FP (fundamental parameter) values. 2623 The FP values and a source spectrum can be supplied using a 2624 nomenclature similar to Topas (described further below). They will 2625 then be converted to the SI units and parameter names used in the NIST 2626 FPA code. Alternately a file can be supplied with the parameter values 2627 used directly in that program. With this input, a series of peaks are 2628 computed across the specified data range and the 2629 <A href="gsasII-pwdr.html#PWDR_Instrument_Parameters"> 2630 Instrumental Parameters</A> that determine the instrumental profile 2631 (U, V, W, X, Y and SH/L) are determined from those peaks. These values 2632 are then saved in an instrument parameter file that can be used when 2633 reading in new datasets or for pattern simulation. 2634 </span></p> 2635 2636 <P></P> 2637 <center> 2638 <A name=FPAinput> 2639 <B>Description of the Topas-style fundamental parameters used as FPA input for GSAS-II</B></A> 2640 <P></P> 2641 <table class=MsoTableGrid border=1 cellspacing=0 cellpadding=0 2642 style='border-collapse:collapse;border:none;mso-border-alt:solid windowtext .5pt; 2643 mso-yfti-tbllook:1184;mso-padding-alt:0in 5.4pt 0in 5.4pt'> 2644 <tr style='mso-yfti-irow:0;mso-yfti-firstrow:yes'> 2645 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2646 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2647 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2648 minor-latin'>Parameter name<o:p></o:p></span></p> 2649 </td> 2650 <td width=71 valign=top style='width:53.05pt;border:solid windowtext 1.0pt; 2651 border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: 2652 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2653 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2654 minor-latin'>Units<o:p></o:p></span></p> 2655 </td> 2656 <td width=354 valign=top style='width:265.6pt;border:solid windowtext 1.0pt; 2657 border-left:none;mso-border-left-alt:solid windowtext .5pt;mso-border-alt: 2658 solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2659 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2660 minor-latin'>Description<o:p></o:p></span></p> 2661 </td> 2662 </tr> 2663 <tr style='mso-yfti-irow:1'> 2664 <td width=623 colspan=3 valign=top style='width:467.5pt;border:solid windowtext 1.0pt; 2665 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2666 padding:0in 5.4pt 0in 5.4pt'> 2667 <p class=MsoNormal align=center style='text-align:center'><i><span 2668 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Basic 2669 Bragg-Brentano parameters<o:p></o:p></span></i></p> 2670 </td> 2671 </tr> 2672 <tr style='mso-yfti-irow:2'> 2673 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2674 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2675 padding:0in 5.4pt 0in 5.4pt'> 2676 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2677 minor-latin'>divergence<o:p></o:p></span></p> 2678 </td> 2679 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2680 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2681 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2682 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2683 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2684 minor-latin'>degrees<o:p></o:p></span></p> 2685 </td> 2686 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2687 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2688 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2689 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2690 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2691 minor-latin'>Angle in axial direction describing the sample illumination for 2692 a Bragg-Brentano instrument<o:p></o:p></span></p> 2693 </td> 2694 </tr> 2695 <tr style='mso-yfti-irow:3'> 2696 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2697 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2698 padding:0in 5.4pt 0in 5.4pt'> 2699 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 2700 mso-bidi-theme-font:minor-latin'>soller_angle</span></span><span 2701 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2702 </td> 2703 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2704 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2705 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2706 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2707 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2708 minor-latin'>degrees<o:p></o:p></span></p> 2709 </td> 2710 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2711 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2712 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2713 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2714 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2715 minor-latin'>Angular limit for divergence in equatorial plane as limited by <span 2716 class=SpellE>Soller</span> collimator(s)<o:p></o:p></span></p> 2717 </td> 2718 </tr> 2719 <tr style='mso-yfti-irow:4'> 2720 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2721 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2722 padding:0in 5.4pt 0in 5.4pt'> 2723 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2724 minor-latin'>Rs<o:p></o:p></span></p> 2725 </td> 2726 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2727 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2728 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2729 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2730 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2731 minor-latin'>mm<o:p></o:p></span></p> 2732 </td> 2733 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2734 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2735 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2736 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2737 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2738 minor-latin'>Diffractometer radius: source to sample and sample to detector 2739 distance<o:p></o:p></span></p> 2740 </td> 2741 </tr> 2742 <tr style='mso-yfti-irow:5'> 2743 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2744 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2745 padding:0in 5.4pt 0in 5.4pt'> 2746 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 2747 mso-bidi-theme-font:minor-latin'>filament_length</span></span><span 2748 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2749 </td> 2750 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2751 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2752 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2753 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2754 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2755 minor-latin'>mm<o:p></o:p></span></p> 2756 </td> 2757 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2758 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2759 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2760 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2761 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2762 minor-latin'>Length of x-ray filament when used in “line-focus” (filament oriented 2763 along the axial direction)<o:p></o:p></span></p> 2764 </td> 2765 </tr> 2766 <tr style='mso-yfti-irow:6'> 2767 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2768 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2769 padding:0in 5.4pt 0in 5.4pt'> 2770 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 2771 mso-bidi-theme-font:minor-latin'>sample_length</span></span><span 2772 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2773 </td> 2774 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2775 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2776 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2777 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2778 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2779 minor-latin'>mm<o:p></o:p></span></p> 2780 </td> 2781 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2782 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2783 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2784 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2785 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2786 minor-latin'>Illuminated sample length in axial direction. <span class=GramE>Typically</span> 2787 the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p> 2788 </td> 2789 </tr> 2790 <tr style='mso-yfti-irow:7'> 2791 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2792 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2793 padding:0in 5.4pt 0in 5.4pt'> 2794 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 2795 mso-bidi-theme-font:minor-latin'>receiving_slit_length</span></span><span 2796 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2797 </td> 2798 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2799 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2800 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2801 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2802 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2803 minor-latin'>mm<o:p></o:p></span></p> 2804 </td> 2805 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2806 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2807 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2808 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2809 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2810 minor-latin'>Length of the receiving slit in axial direction. <span 2811 class=GramE>Typically</span> the same as <span class=SpellE>filament_length</span>.<o:p></o:p></span></p> 2812 </td> 2813 </tr> 2814 <tr style='mso-yfti-irow:8'> 2815 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2816 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2817 padding:0in 5.4pt 0in 5.4pt'> 2818 <p class=MsoNormal><span class=SpellE><span style='mso-bidi-font-family:Calibri; 2819 mso-bidi-theme-font:minor-latin'>LAC_cm</span></span><span style='mso-bidi-font-family: 2820 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2821 </td> 2822 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2823 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2824 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2825 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2826 <p class=MsoNormal><span class=GramE><span style='mso-bidi-font-family:Calibri; 2827 mso-bidi-theme-font:minor-latin'>cm<sup>-1</sup></span></span><span 2828 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2829 </td> 2830 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2831 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2832 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2833 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2834 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2835 minor-latin'>The linear absorption coefficient adjusted for the sample 2836 packing density. <o:p></o:p></span></p> 2837 </td> 2838 </tr> 2839 <tr style='mso-yfti-irow:9'> 2840 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2841 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2842 padding:0in 5.4pt 0in 5.4pt'> 2843 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 2844 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 2845 color:black'>sample_thickness</span></span><span style='mso-bidi-font-family: 2846 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2847 </td> 2848 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2849 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2850 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2851 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2852 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2853 minor-latin'>mm<o:p></o:p></span></p> 2854 </td> 2855 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2856 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2857 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2858 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2859 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2860 minor-latin'>Thickness of sample measured along the radial direction in the 2861 equatorial plane<o:p></o:p></span></p> 2862 </td> 2863 </tr> 2864 <tr style='mso-yfti-irow:10'> 2865 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2866 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2867 padding:0in 5.4pt 0in 5.4pt'> 2868 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 2869 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 2870 color:black'>convolution_steps</span></span><span style='mso-bidi-font-family: 2871 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2872 </td> 2873 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2874 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2875 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2876 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2877 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2878 minor-latin'>(none)<o:p></o:p></span></p> 2879 </td> 2880 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2881 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2882 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2883 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2884 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2885 minor-latin'>The number of steps used for convolution for each step in the 2886 diffraction pattern. This results in more smooth convolutions.<span 2887 style='mso-spacerun:yes'> </span><o:p></o:p></span></p> 2888 </td> 2889 </tr> 2890 <tr style='mso-yfti-irow:11'> 2891 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2892 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2893 padding:0in 5.4pt 0in 5.4pt'> 2894 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 2895 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 2896 color:black'>source_width</span></span><span style='mso-bidi-font-family: 2897 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2898 </td> 2899 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2900 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2901 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2902 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2903 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2904 minor-latin'>mm<o:p></o:p></span></p> 2905 </td> 2906 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2907 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2908 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2909 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2910 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2911 minor-latin'>Width of x-ray filament in projection in the equatorial plane.<o:p></o:p></span></p> 2912 </td> 2913 </tr> 2914 <tr style='mso-yfti-irow:12'> 2915 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2916 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2917 padding:0in 5.4pt 0in 5.4pt'> 2918 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 2919 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 2920 class=SpellE>tails_L</span>-tail</span><span style='mso-bidi-font-family: 2921 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2922 </td> 2923 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2924 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2925 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2926 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2927 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2928 minor-latin'>mm<o:p></o:p></span></p> 2929 </td> 2930 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2931 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2932 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2933 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2934 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2935 minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as 2936 a projection in the axial direction and measured in the positive two-theta 2937 direction.<o:p></o:p></span></p> 2938 </td> 2939 </tr> 2940 <tr style='mso-yfti-irow:13'> 2941 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2942 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2943 padding:0in 5.4pt 0in 5.4pt'> 2944 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 2945 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 2946 class=SpellE>tails_R</span>-tail</span><span style='mso-bidi-font-family: 2947 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2948 </td> 2949 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2950 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2951 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2952 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2953 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2954 minor-latin'>mm<o:p></o:p></span></p> 2955 </td> 2956 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2957 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2958 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2959 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2960 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2961 minor-latin'>Width for x-ray intensity occurring beyond the Wehnelt shadow as 2962 a projection in the axial direction and measured in the negative two-theta 2963 direction. <o:p></o:p></span></p> 2964 </td> 2965 </tr> 2966 <tr style='mso-yfti-irow:14'> 2967 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 2968 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2969 padding:0in 5.4pt 0in 5.4pt'> 2970 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 2971 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>tube-<span 2972 class=SpellE>tails_rel</span>-I</span><span style='mso-bidi-font-family:Calibri; 2973 mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 2974 </td> 2975 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 2976 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2977 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2978 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2979 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2980 minor-latin'>(none)<o:p></o:p></span></p> 2981 </td> 2982 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 2983 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 2984 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 2985 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 2986 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 2987 minor-latin'>Fractional of x-ray intensity found in the tube tails vs. the 2988 main peak. Note that tube tails are modeled as a step function.<o:p></o:p></span></p> 2989 </td> 2990 </tr> 2991 <tr style='mso-yfti-irow:15'> 2992 <td width=623 colspan=3 valign=top style='width:467.5pt;border:solid windowtext 1.0pt; 2993 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 2994 padding:0in 5.4pt 0in 5.4pt'> 2995 <p class=MsoNormal align=center style='text-align:center'><i><span 2996 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Point 2997 detector parameter<o:p></o:p></span></i></p> 2998 </td> 2999 </tr> 3000 <tr style='mso-yfti-irow:16'> 3001 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3002 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3003 padding:0in 5.4pt 0in 5.4pt'> 3004 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3005 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3006 color:black'>receiving_slit_width</span></span><span style='mso-fareast-font-family: 3007 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3008 color:black'><o:p></o:p></span></p> 3009 </td> 3010 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3011 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3012 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3013 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3014 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3015 minor-latin'>mm<o:p></o:p></span></p> 3016 </td> 3017 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3018 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3019 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3020 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3021 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3022 minor-latin'>Width of receiving slit placed in front of detector or possibly 3023 the diffracted beam monochromator (analyzer) measured in the equatorial plane<o:p></o:p></span></p> 3024 </td> 3025 </tr> 3026 <tr style='mso-yfti-irow:17'> 3027 <td width=623 colspan=3 valign=top style='width:467.5pt;border:solid windowtext 1.0pt; 3028 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3029 padding:0in 5.4pt 0in 5.4pt'> 3030 <p class=MsoNormal align=center style='text-align:center'><i><span 3031 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Linear 3032 position-sensitive detector parameters<o:p></o:p></span></i></p> 3033 </td> 3034 </tr> 3035 <tr style='mso-yfti-irow:18'> 3036 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3037 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3038 padding:0in 5.4pt 0in 5.4pt'> 3039 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3040 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>lpsd_th2_angular_range<o:p></o:p></span></p> 3041 </td> 3042 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3043 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3044 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3045 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3046 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3047 minor-latin'>degrees<o:p></o:p></span></p> 3048 </td> 3049 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3050 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3051 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3052 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3053 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3054 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Angular 3055 (two-</span><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3056 minor-latin'>theta</span><span style='mso-fareast-font-family:"Times New Roman"; 3057 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>) range 3058 in equatorial plane that the entire PSD subtends</span><span 3059 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3060 </td> 3061 </tr> 3062 <tr style='mso-yfti-irow:19'> 3063 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3064 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3065 padding:0in 5.4pt 0in 5.4pt'> 3066 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3067 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3068 color:black'>lpsd_equitorial_divergence</span></span><span style='mso-fareast-font-family: 3069 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3070 color:black'><o:p></o:p></span></p> 3071 </td> 3072 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3073 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3074 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3075 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3076 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3077 minor-latin'>degrees<o:p></o:p></span></p> 3078 </td> 3079 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3080 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3081 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3082 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3083 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3084 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Divergence 3085 of the x-ray beam in the equatorial plane</span><span style='mso-bidi-font-family: 3086 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3087 </td> 3088 </tr> 3089 <tr style='mso-yfti-irow:20'> 3090 <td width=623 colspan=3 valign=top style='width:467.5pt;border:solid windowtext 1.0pt; 3091 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3092 padding:0in 5.4pt 0in 5.4pt'> 3093 <p class=MsoNormal align=center style='text-align:center'><i><span 3094 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'>Incident-beam 3095 monochromator (IBM) parameters<o:p></o:p></span></i></p> 3096 </td> 3097 </tr> 3098 <tr style='mso-yfti-irow:21'> 3099 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3100 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3101 padding:0in 5.4pt 0in 5.4pt'> 3102 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3103 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3104 color:black'>src_mono_mm</span></span><span style='mso-fareast-font-family: 3105 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3106 color:black'><o:p></o:p></span></p> 3107 </td> 3108 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3109 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3110 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3111 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3112 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3113 minor-latin'>mm<o:p></o:p></span></p> 3114 </td> 3115 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3116 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3117 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3118 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3119 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3120 minor-latin'>Distance between the x-ray source (filament) and the monochromator, 3121 measured in the equatorial plane<o:p></o:p></span></p> 3122 </td> 3123 </tr> 3124 <tr style='mso-yfti-irow:22'> 3125 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3126 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3127 padding:0in 5.4pt 0in 5.4pt'> 3128 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3129 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3130 color:black'>focus_mono_mm</span></span><span style='mso-fareast-font-family: 3131 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3132 color:black'><o:p></o:p></span></p> 3133 </td> 3134 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3135 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3136 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3137 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3138 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3139 minor-latin'>mm<o:p></o:p></span></p> 3140 </td> 3141 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3142 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3143 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3144 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3145 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3146 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Distance 3147 from monochromator crystal to focus slit</span><span style='mso-bidi-font-family: 3148 Calibri;mso-bidi-theme-font:minor-latin'>, measured in the equatorial plane</span><span 3149 style='mso-fareast-font-family:"Times New Roman";mso-bidi-font-family:Calibri; 3150 mso-bidi-theme-font:minor-latin;color:black'> </span><span style='mso-bidi-font-family: 3151 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3152 </td> 3153 </tr> 3154 <tr style='mso-yfti-irow:23'> 3155 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3156 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3157 padding:0in 5.4pt 0in 5.4pt'> 3158 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3159 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3160 color:black'>passband_mistune</span></span><span style='mso-fareast-font-family: 3161 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3162 color:black'><o:p></o:p></span></p> 3163 </td> 3164 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3165 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3166 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3167 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3168 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3169 minor-latin'>(none)<o:p></o:p></span></p> 3170 </td> 3171 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3172 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3173 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3174 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3175 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3176 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Offset 3177 for the tuning of the IBM to the center of the reference line of the 3178 spectrum, as a fraction of the IBM bandwidth</span><span style='mso-bidi-font-family: 3179 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3180 </td> 3181 </tr> 3182 <tr style='mso-yfti-irow:24'> 3183 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3184 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3185 padding:0in 5.4pt 0in 5.4pt'> 3186 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3187 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3188 color:black'>mono_src_proj_mn</span></span><span style='mso-fareast-font-family: 3189 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3190 color:black'><o:p></o:p></span></p> 3191 </td> 3192 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3193 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3194 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3195 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3196 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3197 minor-latin'>micron<o:p></o:p></span></p> 3198 </td> 3199 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3200 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3201 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3202 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3203 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3204 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Bandwidth 3205 setting for the monochromator as set by the projection width of the <span 3206 class=SpellE>xray</span> source on the monochromator along beam direction and 3207 in the equatorial plane</span><span style='mso-bidi-font-family:Calibri; 3208 mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3209 </td> 3210 </tr> 3211 <tr style='mso-yfti-irow:25'> 3212 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3213 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3214 padding:0in 5.4pt 0in 5.4pt'> 3215 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3216 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3217 color:black'>passband_shoulder</span></span><span style='mso-bidi-font-family: 3218 Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3219 </td> 3220 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3221 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3222 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3223 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3224 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3225 minor-latin'>(none)<o:p></o:p></span></p> 3226 </td> 3227 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3228 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3229 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3230 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3231 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3232 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>Width 3233 of transition region from high-intensity, roughly flat region of the x-ray 3234 tube output to the to the tube tails region as a fraction of the IBM bandwidth</span><span 3235 style='mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin'><o:p></o:p></span></p> 3236 </td> 3237 </tr> 3238 <tr style='mso-yfti-irow:26'> 3239 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3240 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3241 padding:0in 5.4pt 0in 5.4pt'> 3242 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3243 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3244 color:black'>two_theta_mono</span></span><span style='mso-fareast-font-family: 3245 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3246 color:black'><o:p></o:p></span></p> 3247 </td> 3248 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3249 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3250 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3251 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3252 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3253 minor-latin'>degrees<o:p></o:p></span></p> 3254 </td> 3255 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3256 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3257 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3258 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3259 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3260 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>The 3261 full diffraction angle of the IBM crystal. This will be double the Bragg 3262 two-theta angle for the monochromator<o:p></o:p></span></p> 3263 </td> 3264 </tr> 3265 <tr style='mso-yfti-irow:27;mso-yfti-lastrow:yes'> 3266 <td width=198 valign=top style='width:148.85pt;border:solid windowtext 1.0pt; 3267 border-top:none;mso-border-top-alt:solid windowtext .5pt;mso-border-alt:solid windowtext .5pt; 3268 padding:0in 5.4pt 0in 5.4pt'> 3269 <p class=MsoNormal><span class=SpellE><span style='mso-fareast-font-family: 3270 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3271 color:black'>mono_slit_attenuation</span></span><span style='mso-fareast-font-family: 3272 "Times New Roman";mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin; 3273 color:black'><o:p></o:p></span></p> 3274 </td> 3275 <td width=71 valign=top style='width:53.05pt;border-top:none;border-left: 3276 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3277 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3278 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3279 <p class=MsoNormal><span style='mso-bidi-font-family:Calibri;mso-bidi-theme-font: 3280 minor-latin'>(none)<o:p></o:p></span></p> 3281 </td> 3282 <td width=354 valign=top style='width:265.6pt;border-top:none;border-left: 3283 none;border-bottom:solid windowtext 1.0pt;border-right:solid windowtext 1.0pt; 3284 mso-border-top-alt:solid windowtext .5pt;mso-border-left-alt:solid windowtext .5pt; 3285 mso-border-alt:solid windowtext .5pt;padding:0in 5.4pt 0in 5.4pt'> 3286 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"; 3287 mso-bidi-font-family:Calibri;mso-bidi-theme-font:minor-latin;color:black'>The 3288 attenuation of the Cu K alpha 2 source lines relative to the K alpha 1 lines 3289 as determined by the focal slit<o:p></o:p></span></p> 3290 </td> 3291 </tr> 3292 </table> 3293 </center> 3294 <P></P> 3295 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 3296 "Times New Roman"'> 3297 If you use this, please cite 3298 M.H. Mendenhall, K. Mullen & J.P. Cline (2015), <I>J. Res. of NIST</I>, <B>120</B>, 3299 p223. DOI: 10.6028/jres.120.014. If the incident beam monochomator 3300 model is used, please also cite: M.H. Mendenhall, D. Black & 3301 J.P. Cline (2019), 3302 <I>J. Appl. Cryst.</I>, <B>52</B>, p1087. DOI: 10.1107/S1600576719010951. 3303 </span></p> 3304 3305 <P></P> 2533 3306 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2534 3307 "Times New Roman"'>Structure Factor</span></b><span style='mso-fareast-font-family: 2535 3308 "Times New Roman"'> <o:p></o:p></span></p> 2536 3309 2537 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3310 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2538 3311 "Times New Roman"'>Reads single crystal input from a variety of file types. 2539 3312 Results are placed in the GSAS-II data tree as ‘HKLF file name’ <o:p></o:p></span></p> 2540 3313 2541 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3314 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2542 3315 "Times New Roman"'>F**2 HKL file <o:p></o:p></span></p> 2543 3316 2544 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:3317 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2545 3318 "Times New Roman"'>This reads squared structure factors (as F**2) and sig(F**2) 2546 3319 from a SHELX format .<span class=SpellE>hkl</span> file. The file names are … … 2549 3322 internal indication of this. <o:p></o:p></span></p> 2550 3323 2551 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3324 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2552 3325 "Times New Roman"'>F HKL file <o:p></o:p></span></p> 2553 3326 2554 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:3327 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2555 3328 "Times New Roman"'>This reads structure factors (as F) and sig(F) from a SHELX 2556 3329 format .<span class=SpellE>hkl</span> file. The file names are found in a … … 2559 3332 indication of this. <o:p></o:p></span></p> 2560 3333 2561 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3334 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2562 3335 "Times New Roman"'>CIF file <o:p></o:p></span></p> 2563 3336 2564 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:3337 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2565 3338 "Times New Roman"'>This reads structure factors (as F**2 or F) and sig(F**2 or 2566 3339 F) from a .CIF (or .<span class=SpellE>cif</span>) or .FCF (or .<span … … 2569 3342 file indicates in which form the structure factors are used. <o:p></o:p></span></p> 2570 3343 2571 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3344 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2572 3345 "Times New Roman"'>guess format from file <o:p></o:p></span></p> 2573 3346 2574 <p class=MsoNormal style='margin-left: .5in'><span style='mso-fareast-font-family:3347 <p class=MsoNormal style='margin-left:1.2in'><span style='mso-fareast-font-family: 2575 3348 "Times New Roman"'>This attempts to read one data set from a file trying the 2576 3349 formats as described above. However, since it cannot be determined if SHELX … … 2580 3353 selecting the correct format from the list. <o:p></o:p></span></p> 2581 3354 3355 <P></P> 2582 3356 <p class=MsoNormal style='margin-left:.7in'><b><span style='mso-fareast-font-family: 2583 3357 "Times New Roman"'>Small Angle Data</span></b><span style='mso-fareast-font-family: 2584 3358 "Times New Roman"'> <o:p></o:p></span></p> 2585 3359 2586 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3360 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2587 3361 "Times New Roman"'>Reads small angle scattering data from files. At present 2588 3362 these formats are not documented; See the importer routines (file </span><tt><span 2589 3363 style='font-size:10.0pt'>.../GSASII/imports/G2sad_xye.py</span></tt><span 2590 style='mso-fareast-font-family:"Times New Roman"'>) for more details. <o:p></o:p></span></p> 3364 style='mso-fareast-font-family:"Times New Roman"'>, 3365 <A 3366 href="https://gsas-ii.readthedocs.io/en/latest/imports.html#small-angle-scattering-data-import-routines"> 3367 documented here</A>) 3368 for more details. <o:p></o:p></span></p> 2591 3369 2592 3370 <ol start=5 type=1> 2593 3371 <li class=MsoNormal style='mso-margin-top-alt:auto;mso-margin-bottom-alt:auto; 2594 3372 mso-list:l2 level1 lfo1;tab-stops:list .5in'><span style='mso-fareast-font-family: 2595 "Times New Roman"'> Menu <b>Export</b><o:p></o:p></span></li>3373 "Times New Roman"'><b>Export</b> Menu<o:p></o:p></span></li> 2596 3374 </ol> 2597 3375 2598 3376 <p style='margin-left:.5in'>GSAS-II uses separate routines to write out files 2599 3377 with information inside GSAS-II. These routines can be created and customized 2600 easily. See the GSAS-II Export Modules section of the <a href="#Programmers"><strong>Programmers 3378 easily. See the 3379 <A href="https://gsas-ii.readthedocs.io/en/latest/exports.html"> 3380 GSAS-II Export Modules section</A> of the <a href="#Programmers"><strong>Programmers 2601 3381 documentation</strong></a> for more information on this. Since it is easy to 2602 3382 support new formats, the documentation below may not list all supported … … 2607 3387 "Times New Roman"'> <o:p></o:p></span></p> 2608 3388 2609 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3389 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2610 3390 "Times New Roman"'>At present the only supported format for a project is a Full 2611 3391 CIF file. This brings up a separate window where information such as ranges for … … 2616 3396 "Times New Roman"'> <o:p></o:p></span></p> 2617 3397 2618 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3398 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2619 3399 "Times New Roman"'>Phases can be exported in a variety of formats including a 2620 3400 simplified CIF file that contains only the unit cell, symmetry and coordinates. … … 2625 3405 "Times New Roman"'> <o:p></o:p></span></p> 2626 3406 2627 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3407 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2628 3408 "Times New Roman"'>Powder data can be exported in number of formats. Note that this 2629 3409 menu can also be used to export reflection lists from Rietveld and Pawley fits. … … 2634 3414 "Times New Roman"'> <o:p></o:p></span></p> 2635 3415 2636 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3416 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2637 3417 "Times New Roman"'>Single crystal reflection lists can be exported as text 2638 3418 files or as a simplified CIF file that contains only structure factors. <o:p></o:p></span></p> … … 2642 3422 "Times New Roman"'> <o:p></o:p></span></p> 2643 3423 2644 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3424 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2645 3425 "Times New Roman"'>This exports selected images as a portable networks graphics 2646 3426 format (PNG) file. Alternately, the image controls and masks can be written for … … 2652 3432 "Times New Roman"'><o:p></o:p></span></p> 2653 3433 2654 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3434 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2655 3435 "Times New Roman"'>Fourier maps can be exported here. <o:p></o:p></span></p> 2656 3436 … … 2659 3439 "Times New Roman"'> <o:p></o:p></span></p> 2660 3440 2661 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3441 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2662 3442 "Times New Roman"'>This allows peak lists from selected powder histograms to be 2663 3443 written to a simple text file. There will be a heading for each PWDR GSAS-II … … 2669 3449 "Times New Roman"'> <o:p></o:p></span></p> 2670 3450 2671 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3451 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2672 3452 "Times New Roman"'>This allows single crystal reflection lists from selected 2673 3453 histograms to be written to a file. <o:p></o:p></span></p> … … 2677 3457 "Times New Roman"'> <o:p></o:p></span></p> 2678 3458 2679 <p class=MsoNormal style='margin-left:. 5in'><span style='mso-fareast-font-family:3459 <p class=MsoNormal style='margin-left:.9in'><span style='mso-fareast-font-family: 2680 3460 "Times New Roman"'>This allows computed PDFs peak lists from selected 2681 3461 histograms to be written as two simple text files, {name}.gr and {name}.sq, … … 4286 5066 4287 5067 <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 4288 style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last modified: Fri Sep 24 09:57:36CDT 2021 <!-- hhmts end --><o:p></o:p></span></p>5068 style='mso-fareast-font-family:"Times New Roman"'><!-- hhmts start -->Last modified: Fri Oct 22 17:34:15 CDT 2021 <!-- hhmts end --><o:p></o:p></span></p> 4289 5069 4290 5070 </div>
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