Changeset 1475 for trunk/help/gsasII.html

Timestamp:

Aug 22, 2014 1:09:47 PM (9 years ago)

Author:

vondreele

Message:

add MCSA tutorial to main gsasII.html web page
change difB tern from d3 to 1/d - works much better
make all TOF/2-theta to dsp & vv conversions with G2lat.Pos2dsp & Dsp2pos routines.

File:

• trunk/help/gsasII.html (modified) (45 diffs)

trunk/help/gsasII.html

@@ -25 +25 @@
   <o:Author>Von Dreele</o:Author>
   <o:LastAuthor>Von Dreele</o:LastAuthor>
-  <o:Revision>144</o:Revision>
-  <o:TotalTime>3995</o:TotalTime>
+  <o:Revision>145</o:Revision>
+  <o:TotalTime>3997</o:TotalTime>
   <o:Created>2011-11-28T16:49:00Z</o:Created>
-  <o:LastSaved>2014-05-15T15:02:00Z</o:LastSaved>
-  <o:Pages>2</o:Pages>
-  <o:Words>10871</o:Words>
-  <o:Characters>61971</o:Characters>
+  <o:LastSaved>2014-08-22T13:28:00Z</o:LastSaved>
+  <o:Pages>28</o:Pages>
+  <o:Words>10888</o:Words>
+  <o:Characters>62064</o:Characters>
   <o:Company>Argonne National Laboratory</o:Company>
-  <o:Lines>516</o:Lines>
+  <o:Lines>517</o:Lines>
   <o:Paragraphs>145</o:Paragraphs>
-  <o:CharactersWithSpaces>72697</o:CharactersWithSpaces>
+  <o:CharactersWithSpaces>72807</o:CharactersWithSpaces>
   <o:Version>14.00</o:Version>
  </o:DocumentProperties>
@@ -2358 +2358 @@
 href="Charge%20Flipping%20-%20sucrose.htm"><span style='font-weight:normal'>sucrose</span></a><o:p></o:p></strong></p>
 
+<p class=MsoNormal><strong><span style='font-weight:normal;mso-bidi-font-weight:
+bold'>Monte Carlo/Simulated Annealing structure solution – <o:p></o:p></span></strong></p>
+
+<p class=MsoNormal style='text-indent:.5in'><strong><span style='font-weight:
+normal'><a href="MCSA%20in%20GSAS.htm">MCSA in GSAS-II<o:p></o:p></a></span></strong></p>
+
 <p class=MsoNormal><strong><a href="Small%20Angle%20Image%20Processing.htm"><span
 style='font-weight:normal'>Small angle image processing</span></a><o:p></o:p></strong></p>
@@ -2400 +2406 @@
 
 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
-is a hierarchical view of the data items in your GSAS-II project (name.gpx).
-Clicking on any item in the tree opens a window where information in that item
-can be viewed or edited. For example, the <a href="#Sample_Parameters">&quot;Sample
+is a hierarchical view of the data items in your GSAS-II project (name.gpx). Clicking
+on any item in the tree opens a window where information in that item can be
+viewed or edited. For example, the <a href="#Sample_Parameters">&quot;Sample
 Parameters&quot;</a> item under a ‘PWDR’ entry contains information about how
 data were collected, such as the sample temperature <a href="#Sample_Parameters">(see
@@ -2430 +2436 @@
 class=SpellE>gpx</span> file (e.g. name.bak3.gpx) to recover a previous version
 of your project. Remember to <b style='mso-bidi-font-weight:normal'>Save As</b>…
-to e.g. name.gpx to overwrite the current version. Otherwise you will get
-backups of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
+to e.g. name.gpx to overwrite the current version. Otherwise you will get backups
+of your backup file (e.g. name.bak3.bak0.gpx, etc.).</p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -2441 +2447 @@
 style='mso-fareast-font-family:"Times New Roman"'>, it will be saved there.
 Otherwise, you will be prompted for a new name in a file dialog (you may change
-directory as well). If the file exists, you will be asked if it OK to overwrite.</span></p>
+directory as well). If the file exists, you will be asked if it OK to
+overwrite.</span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -2503 +2510 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
-style='mso-bidi-font-weight:normal'>Sum powder data</b> – Form the sum of previously
-read powder patterns; each with a multiplier. Can be used to accumulate data,
-subtract background or empty container patterns, etc. Patterns used to form the
-sum must be of identical range and step size. Result is a new PWDR entry in the
-GSAS-II data tree.</p>
+style='mso-bidi-font-weight:normal'>Sum powder data</b> – Form the sum of
+previously read powder patterns; each with a multiplier. Can be used to
+accumulate data, subtract background or empty container patterns, etc. Patterns
+used to form the sum must be of identical range and step size. Result is a new
+PWDR entry in the GSAS-II data tree.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -2527 +2534 @@
 box for a name to be assigned to the new phase. Then the <b style='mso-bidi-font-weight:
 normal'><a href="#General">General</a></b> tab is opened for this phase; you
-should first select the phase type, enter the space group symbol and then
-lattice parameters. Note that nonstandard space group symbols are permitted; there
-must be spaces between the axial fields (e.g. use ‘P n a 21’ not ‘Pna21’).</p>
+should first select the phase type, enter the space group symbol and then lattice
+parameters. Note that nonstandard space group symbols are permitted; there must
+be spaces between the axial fields (e.g. use ‘P n a 21’ not ‘Pna21’).</p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -2543 +2550 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>g.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
-style='mso-bidi-font-weight:normal'>Rename data</b> – This might be a bad idea!!
-Don’t use this unless the data to be renamed has not been used anywhere in
-GSAS-II, e.g. only rename freshly read data.</p>
+style='mso-bidi-font-weight:normal'>Rename data</b> – This might be a bad
+idea!! Don’t use this unless the data to be renamed has not been used anywhere
+in GSAS-II, e.g. only rename freshly read data.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -2639 +2646 @@
 style='mso-bidi-font-weight:normal'> PDB file</b> - This reads the
 macromolecular phase information from a Protein Data Base file (name.PDB or
-name.ENT). The file name is found in a directory dialog; you can change
-directories as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT
-(or .<span class=SpellE>ent</span>) file names are shown. Be careful that the
-space group symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II
-conventions (e.g. with spaces between axial fields). A dialog box is shown with
-the proposed phase name. You can change it if desired.</p>
+name.ENT). The file name is found in a directory dialog; you can change directories
+as needed. Only .PDB (or .<span class=SpellE>pdb</span>) or .ENT (or .<span
+class=SpellE>ent</span>) file names are shown. Be careful that the space group
+symbol on the ‘CRYST1’ record in the PDB file follows the GSAS-II conventions
+(e.g. with spaces between axial fields). A dialog box is shown with the
+proposed phase name. You can change it if desired.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.5in;mso-add-space:
@@ -2781 +2788 @@
 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </span></span></span></b><![endif]><span class=GramE><b style='mso-bidi-font-weight:
-normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F HKL file</b> This
-reads structure factors (as F) and sig(F) from a SHELX format .<span
+normal'>from</b></span><b style='mso-bidi-font-weight:normal'> F HKL file</b>
+This reads structure factors (as F) and sig(F) from a SHELX format .<span
 class=SpellE>hkl</span> file. The file names are found in a directory dialog;
 you can change directories as needed. You must know this is the content of this
@@ -2888 +2895 @@
 
 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
-window provides a place for you to enter whatever text commentary you wish.
-Each time you enter this window, a date/time entry is provided for you. A
-possibly useful technique is to select a portion of the <span class=SpellE>project.lst</span>
+window provides a place for you to enter whatever text commentary you wish. Each
+time you enter this window, a date/time entry is provided for you. A possibly
+useful technique is to select a portion of the <span class=SpellE>project.lst</span>
 file after a refinement completes (it will contain refinement results with
 residuals, new values &amp; <span class=SpellE>esds</span>) and paste it into
@@ -2932 +2939 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>2.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
-style='mso-fareast-font-family:"Times New Roman"'>Select ‘Min delta-M/M’ for convergence;
-the refinement will stop when the change in the minimization function is less
-than this value. Set Min delta-M/M = 1.0 to force just a single cycle to be
-performed. A value less than 10<sup>-4</sup> (the default) generally gives no
-better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p>
+style='mso-fareast-font-family:"Times New Roman"'>Select ‘Min delta-M/M’ for
+convergence; the refinement will stop when the change in the minimization
+function is less than this value. Set Min delta-M/M = 1.0 to force just a
+single cycle to be performed. A value less than 10<sup>-4</sup> (the default)
+generally gives no better result. The allowed range is 10<sup>-9</sup> to 1.0.<o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l18 level1 lfo2'><![if !supportLists]><span
@@ -3034 +3041 @@
 will cancel the operation. The equivalenced parameters will show as an equation
 of the form M<sub>1</sub>*P<sub>1</sub>+M<sub>2</sub>*P<sub>2</sub>=0; usually
-M1=1.0 and M2=-1.0, but can be changed via the ‘Edit’ button. The keyword
-‘EQUIV’ marks it as <span class=GramE>an equivalence</span>. A Delete button
-can be used to remove it.<o:p></o:p></span></p>
+M1=1.0 and M2=-1.0, but can be changed via the ‘Edit’ button. The keyword ‘EQUIV’
+marks it as <span class=GramE>an equivalence</span>. A Delete button can be
+used to remove it.<o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -3110 +3117 @@
 style='mso-fareast-font-family:"Times New Roman"'>You can examine the table of
 restraints and change individual values; grayed out regions cannot be changed.
-The ‘<span class=SpellE>calc</span>’ values are determined from the atom
-positions in your structure, ‘<span class=SpellE>obs</span>’ values are the
-target values for the restraint and ‘<span class=SpellE>esd</span>’ is the
-uncertainty used to weight the restraint in the refinement (multiplied by the
-weight factor).<o:p></o:p></span></p>
+The ‘<span class=SpellE>calc</span>’ values are determined from the atom positions
+in your structure, ‘<span class=SpellE>obs</span>’ values are the target values
+for the restraint and ‘<span class=SpellE>esd</span>’ is the uncertainty used
+to weight the restraint in the refinement (multiplied by the weight factor).<o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l12 level1 lfo4'><![if !supportLists]><span
@@ -3181 +3187 @@
 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Change
 value</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – this
-changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a dialog
-box will appear asking for the new value. <o:p></o:p></span></p>
+changes the ‘<span class=SpellE>obsd</span>’ value for selected restraints; a
+dialog box will appear asking for the new value. <o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -3337 +3343 @@
 style='mso-fareast-font-family:"Times New Roman";color:windowtext;font-weight:
 normal;mso-bidi-font-weight:bold'> – this will create a text file of selected
-columns with values and corresponding <span class=SpellE>esds</span>. A file dialog
-box will appear; give a suitable file name; you may change directory if
+columns with values and corresponding <span class=SpellE>esds</span>. A file
+dialog box will appear; give a suitable file name; you may change directory if
 desired.<o:p></o:p></span></h5>
 
@@ -3399 +3405 @@
 <p class=MsoNormal><span style='mso-fareast-font-family:"Times New Roman"'>This
 window shows the limits in position to be used in any fitting for this powder
-pattern. The ‘original’ values are obtained from the minimum &amp; maximum
-values in the powder pattern. You can modify ‘changed’ as needed.<o:p></o:p></span></p>
+pattern. The ‘original’ values are obtained from the minimum &amp; maximum values
+in the powder pattern. You can modify ‘changed’ as needed.<o:p></o:p></span></p>
 
 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<o:p></o:p></span></h5>
@@ -3783 +3789 @@
 style='mso-fareast-font-family:"Times New Roman";color:windowtext'>Save</span></span><span
 style='mso-bookmark:Powder_Peaks'><span style='mso-fareast-font-family:"Times New Roman";
-color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – this saves the
-sample parameters to a file with the extension ’.samprm’. A file dialog box
+color:windowtext;font-weight:normal;mso-bidi-font-weight:bold'> – this saves
+the sample parameters to a file with the extension ’.samprm’. A file dialog box
 will appear to ask for the file name.<span class=MsoHyperlink><span
 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></h5>
@@ -4048 +4054 @@
 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
 "Times New Roman"'>Menu ‘<b style='mso-bidi-font-weight:normal'>Operations</b>’
-– <b style='mso-bidi-font-weight:normal'>Load/Reload</b> – loads the peak
-positions &amp; intensities from the </span><a href="#Peak_List"><span
-style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
-none;text-underline:none'>Peak List</span></a><span style='mso-fareast-font-family:
-"Times New Roman"'> to make them available for the indexing routine. The d-obs is
-obtained from Bragg’s Law after applying the Zero correction shown on the </span><a
+– <b style='mso-bidi-font-weight:normal'>Load/Reload</b> – loads the peak positions
+&amp; intensities from the </span><a href="#Peak_List"><span style='mso-fareast-font-family:
+"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'>Peak
+List</span></a><span style='mso-fareast-font-family:"Times New Roman"'> to make
+them available for the indexing routine. The d-obs is obtained from Bragg’s Law
+after applying the Zero correction shown on the </span><a
 href="#Instrument_Parameters"><span style='mso-fareast-font-family:"Times New Roman";
 color:windowtext;text-decoration:none;text-underline:none'>Instrument
@@ -4172 +4178 @@
 style='mso-list:Ignore'>4.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </span></span></span></span><![endif]><span style='mso-fareast-font-family:
-"Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Cell Index/Refine’
-</b>– <span class=MsoHyperlink><span style='color:windowtext;text-decoration:
-none;text-underline:none'><o:p></o:p></span></span></span></span></p>
+"Times New Roman"'>Menu<b style='mso-bidi-font-weight:normal'> ‘Cell
+Index/Refine’ </b>– <span class=MsoHyperlink><span style='color:windowtext;
+text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:.75in;mso-add-space:
@@ -4335 +4341 @@
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>Select
-the zone</span></b><span style='mso-fareast-font-family:"Times New Roman"'> – select
-between 100, 010 or 001; plot axes will be labeled accordingly.<o:p></o:p></span></p>
+the zone</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
+select between 100, 010 or 001; plot axes will be labeled accordingly.<o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l0 level1 lfo19'><![if !supportLists]><span
@@ -4474 +4480 @@
 style='mso-fareast-font-family:"Times New Roman"'>Search maps </span></b><span
 style='mso-fareast-font-family:"Times New Roman"'>– search the computed Fourier
-map. Peaks that are above ‘Peak cutoff’ % of the maximum will be found in this
-procedure; they will be printed on the console and will be shown in the ‘<a
+map. Peaks that are above ‘Peak cutoff’ % of the maximum will be found in this procedure;
+they will be printed on the console and will be shown in the ‘<a
 name="Map_peaks"></a><a href="gsasII.html"><span style='mso-bookmark:Map_peaks'><span
 style='color:windowtext;text-decoration:none;text-underline:none'>Map peaks</span></span></a><span
@@ -4492 +4498 @@
 style='mso-fareast-font-family:"Times New Roman"'>– This performs a charge
 flipping <i style='mso-bidi-font-style:normal'>ab initio</i> structure solution
-using the method of Oszlanyi &amp; Suto (Acta Cryst. A60, 134-141, 2004). You will
-need to select a source for the reflection set and perhaps select an element
-for normalization by its form factor, a resolution limit (usually 0.5A) and a
-charge flip threshold (usually 0.1); these are found at the bottom of the <b
-style='mso-bidi-font-weight:normal'>General</b> window. A progress bar showing
-the charge flip residual is shown while the charge flip is in operation. When
-the residual is no longer decreasing (be patient – it doesn’t necessarily fall
-continuously), press the <b style='mso-bidi-font-weight:normal'>Cancel</b>
+using the method of Oszlanyi &amp; Suto (Acta Cryst. A60, 134-141, 2004). You
+will need to select a source for the reflection set and perhaps select an
+element for normalization by its form factor, a resolution limit (usually 0.5A)
+and a charge flip threshold (usually 0.1); these are found at the bottom of the
+<b style='mso-bidi-font-weight:normal'>General</b> window. A progress bar
+showing the charge flip residual is shown while the charge flip is in
+operation. When the residual is no longer decreasing (be patient – it doesn’t
+necessarily fall continuously), press the <b style='mso-bidi-font-weight:normal'>Cancel</b>
 button to stop the charge flipping. The resulting map will be positioned to
 properly place symmetry operators (NB: depends on the quality of the resulting
@@ -4546 +4552 @@
 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
 style='mso-fareast-font-family:"Times New Roman"'>Phase type – </span></b><span
-style='mso-fareast-font-family:"Times New Roman"'>this can only be set when
-there are no atoms in the Atoms page for this phase. Select it when the phase
-is initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
+style='mso-fareast-font-family:"Times New Roman"'>this can only be set when there
+are no atoms in the Atoms page for this phase. Select it when the phase is
+initialized.<span class=MsoHyperlink><span style='color:windowtext'><o:p></o:p></span></span></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -4773 +4779 @@
 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
 style='mso-fareast-font-family:"Times New Roman"'>Reflection set from</span></b><span
-style='mso-fareast-font-family:"Times New Roman"'> – This is the source of structure
-factors to be used in a charge flip calculation. These may be either a single
-crystal data set, or structure factors extracted from a powder pattern via a
-Pawley refinement or a Rietveld refinement.<span class=MsoHyperlink><span
+style='mso-fareast-font-family:"Times New Roman"'> – This is the source of
+structure factors to be used in a charge flip calculation. These may be either
+a single crystal data set, or structure factors extracted from a powder pattern
+via a Pawley refinement or a Rietveld refinement.<span class=MsoHyperlink><span
 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
 
@@ -4786 +4792 @@
 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
 style='mso-fareast-font-family:"Times New Roman"'>Normalizing element </span></b><span
-style='mso-fareast-font-family:"Times New Roman"'>– This is an element form factor
-chosen to normalize the structure factors before charge flipping. <b
+style='mso-fareast-font-family:"Times New Roman"'>– This is an element form
+factor chosen to normalize the structure factors before charge flipping. <b
 style='mso-bidi-font-weight:normal'>None</b> (the default) can be selected from
 the lower right of the Periodic Table display shown when this is selected.<span
@@ -4829 +4835 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>7.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><span
-style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated Annealing
-controls are at the bottom of the window. (Future capability &amp; under
-development).<o:p></o:p></span></p>
+style='mso-fareast-font-family:"Times New Roman"'>Monte Carlo/Simulated
+Annealing controls are at the bottom of the window. (Future capability &amp;
+under development).<o:p></o:p></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -4840 +4846 @@
 set from</span></b><span style='mso-fareast-font-family:"Times New Roman"'> –
 This is the source of structure factors to be used in a charge flip
-calculation. These may be either a single crystal data set, or structure factors
-extracted from a powder pattern via a Pawley refinement or a Rietveld
+calculation. These may be either a single crystal data set, or structure
+factors extracted from a powder pattern via a Pawley refinement or a Rietveld
 refinement.<o:p></o:p></span></p>
 
@@ -4910 +4916 @@
 text-underline:none'><o:p></o:p></span></span></h4>
 
-<p class=MsoNormal>This is the table of parameters for the atoms in this
-crystal structure model. The menu controls allow manipulation of the values,
-refinement flags as well as initiate calculations of geometrical values
-(distances &amp; angles) among the atoms.</p>
+<p class=MsoNormal>This is the table of parameters for the atoms in this crystal
+structure model. The menu controls allow manipulation of the values, refinement
+flags as well as initiate calculations of geometrical values (distances &amp;
+angles) among the atoms.</p>
 
 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span
@@ -4960 +4966 @@
 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'><span
 style='mso-fareast-font-family:"Times New Roman"'>Ctrl LMB</span></b><span
-style='mso-fareast-font-family:"Times New Roman"'> – on a row number
-selects/deselects the atom.<span class=MsoHyperlink><span style='color:windowtext;
-text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></p>
+style='mso-fareast-font-family:"Times New Roman"'> – on a row number selects/deselects
+the atom.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
+none;text-underline:none'><o:p></o:p></span></span></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -4985 +4991 @@
 style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
 </span></span></span></span><![endif]><b style='mso-bidi-font-weight:normal'>Double
-left click a Type column heading</b>: a dialog box is shown that allows you to select
-all atoms with that type. <span class=MsoHyperlink><span style='mso-fareast-font-family:
-"Times New Roman";color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></p>
+left click a Type column heading</b>: a dialog box is shown that allows you to
+select all atoms with that type. <span class=MsoHyperlink><span
+style='mso-fareast-font-family:"Times New Roman";color:windowtext;text-decoration:
+none;text-underline:none'><o:p></o:p></span></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l3 level1 lfo21'><![if !supportLists]><span
@@ -5160 +5167 @@
 be applied to the parameter for all selected atoms. <span class=SpellE><b
 style='mso-bidi-font-weight:normal'>Uiso</b></span> and <span class=SpellE><b
-style='mso-bidi-font-weight:normal'>frac</b></span> will give popup for new
-value to be used for all selected atoms. </p>
+style='mso-bidi-font-weight:normal'>frac</b></span> will give popup for new value
+to be used for all selected atoms. </p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -5190 +5197 @@
 style='mso-bidi-font-weight:normal'>Distances &amp; Angles – </b>compute
 distances and angles with esds (if possible) for selected atoms. A popup dialog
-box will appear with distance angle controls. NB: if atoms have been added or
-their type changed, you may need to do a <b style='mso-bidi-font-weight:normal'>Reset</b>
+box will appear with distance angle controls. NB: if atoms have been added or their
+type changed, you may need to do a <b style='mso-bidi-font-weight:normal'>Reset</b>
 of this dialog box before proceeding.</p>
 
@@ -5204 +5211 @@
 
 <p class=MsoNormal>This gives a list of the atoms and bonds that are to be
-rendered as lines, van der Waals radii balls, sticks, balls &amp; sticks,
-ellipsoids &amp; sticks or polyhedra. There are two menus for this tab; Edit
-allows modification of the list of atoms to be rendered and Compute gives some
-options for geometric characterization of selected atoms.</p>
+rendered as lines, van der Waals radii balls, sticks, balls &amp; sticks, ellipsoids
+&amp; sticks or polyhedra. There are two menus for this tab; Edit allows
+modification of the list of atoms to be rendered and Compute gives some options
+for geometric characterization of selected atoms.</p>
 
 <h5><span style='mso-fareast-font-family:"Times New Roman"'>What can I do here?<span
@@ -5236 +5243 @@
 the selection list. <b style='mso-bidi-font-weight:normal'>NB</b>: beware of
 atoms that are hiding behind the one you are trying to select, they may be
-selected inadvertently. You can rotate the structure anytime during the selection
-process.</p>
+selected inadvertently. You can rotate the structure anytime during the
+selection process.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l13 level1 lfo22'><![if !supportLists]><span
@@ -5327 +5334 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>h.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
-style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms
-currently in the draw atom table, find all atoms that belong in the
-coordination sphere around the selected atoms via unit cell translations. NB:
-symmetry operations are not used in this search.</p>
+style='mso-bidi-font-weight:normal'>Fill CN-sphere</b> – using the atoms currently
+in the draw atom table, find all atoms that belong in the coordination sphere
+around the selected atoms via unit cell translations. NB: symmetry operations
+are not used in this search.</p>
 
 <p class=MsoListParagraphCxSpMiddle style='margin-left:1.0in;mso-add-space:
@@ -5383 +5390 @@
 style='mso-fareast-font-family:"Times New Roman"'><span style='mso-list:Ignore'>c.<span
 style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;&nbsp; </span></span></span><![endif]><b
-style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are
-selected, a best plane is determined for them. The result is shown on the
-console window; it may be cut &amp; pasted to another application (e.g. Microsoft
-Word). Shown are the atom coordinates transformed to Cartesian best plane
-coordinates where the largest range is over the X-axis and the smallest is over
-the Z-axis with the origin at the unweighted center of the selection. Root mean
-square displacements along each axis for the best plane are also listed. The
-Z-axis RMS value indicates the flatness of the proposed plane. <b
-style='mso-bidi-font-weight:normal'>NB</b>: if you select (e.g. all) atoms then
-Best plane will give Cartesian coordinates for these atoms with respect to a
-coordinate system where the X-axis is along the longest axis of the atom
-grouping and the Z-axis is along the shortest distance. The origin is at the
-unweighted center of the selected atoms.</p>
+style='mso-bidi-font-weight:normal'>Best plane</b> – when 4 or more atoms are selected,
+a best plane is determined for them. The result is shown on the console window;
+it may be cut &amp; pasted to another application (e.g. Microsoft Word). Shown
+are the atom coordinates transformed to Cartesian best plane coordinates where
+the largest range is over the X-axis and the smallest is over the Z-axis with
+the origin at the unweighted center of the selection. Root mean square
+displacements along each axis for the best plane are also listed. The Z-axis
+RMS value indicates the flatness of the proposed plane. <b style='mso-bidi-font-weight:
+normal'>NB</b>: if you select (e.g. all) atoms then Best plane will give
+Cartesian coordinates for these atoms with respect to a coordinate system where
+the X-axis is along the longest axis of the atom grouping and the Z-axis is
+along the shortest distance. The origin is at the unweighted center of the
+selected atoms.</p>
 
 <h4>RB Models</h4>
@@ -5596 +5603 @@
 style='mso-bookmark:Pawley'><![if !supportLists]><span style='mso-fareast-font-family:
 "Times New Roman"'><span style='mso-list:Ignore'>2.<span style='font:7.0pt "Times New Roman"'>&nbsp;&nbsp;&nbsp;&nbsp;&nbsp;
-</span></span></span><![endif]>You can change the refine flags either by clicking
-on the box or by selecting one and then selecting the column (a single click on
-the column heading). Then type ‘y’ to set the refine flags or ‘n’ to clear the
-flags. You should deselect those reflections that fall below the lower limit or
-above the upper limit of the powder pattern otherwise you may have a singular
-matrix error in your Pawley refinement.</span></p>
+</span></span></span><![endif]>You can change the refine flags either by
+clicking on the box or by selecting one and then selecting the column (a single
+click on the column heading). Then type ‘y’ to set the refine flags or ‘n’ to
+clear the flags. You should deselect those reflections that fall below the
+lower limit or above the upper limit of the powder pattern otherwise you may
+have a singular matrix error in your Pawley refinement.</span></p>
 
 <p class=MsoListParagraphCxSpLast style='text-indent:-.25in;mso-list:l7 level1 lfo25'><span
@@ -5657 +5664 @@
 
 <p class=MsoNormal align=center style='text-align:center'><span
+style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
+
+<p class=MsoNormal align=center style='text-align:center'><span
 style='mso-bookmark:Pawley'><span class=MsoHyperlink><span style='color:windowtext;
 text-decoration:none;text-underline:none'><o:p>&nbsp;</o:p></span></span></span></p>
@@ -5673 +5683 @@
 
 </span></span></a></div>
+
+<p class=MsoNormal align=center style='text-align:center'><span
+style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
 
 <p class=MsoNormal align=center style='text-align:center'><span
@@ -6022 +6035 @@
 style='mso-bidi-font-weight:normal'><span style='mso-fareast-font-family:"Times New Roman"'>:
 contour off/on</span></b></span><span style='mso-bookmark:Pawley'><span
-style='mso-fareast-font-family:"Times New Roman"'> – this turns off contouring
-and returns to a waterfall plot with any offsets applied.<span
-class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
-text-underline:none'><o:p></o:p></span></span></span></span></p>
+style='mso-fareast-font-family:"Times New Roman"'> – this turns off contouring and
+returns to a waterfall plot with any offsets applied.<span class=MsoHyperlink><span
+style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l6 level1 lfo28'><span
@@ -6061 +6073 @@
 <p class=MsoNormal><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
 "Times New Roman"'>The variance-covariance matrix as a color coded array is
-shown on this page. The color bar to the right shows the range of covariances (-1
-to 1) and corresponding colors. The parameter names are to the right and the
-parameter numbers are below the plot.<span class=MsoHyperlink><span
+shown on this page. The color bar to the right shows the range of covariances
+(-1 to 1) and corresponding colors. The parameter names are to the right and
+the parameter numbers are below the plot.<span class=MsoHyperlink><span
 style='color:windowtext;text-decoration:none;text-underline:none'><o:p></o:p></span></span></span></span></p>
 
@@ -6075 +6087 @@
 </span></span></span><![endif]>Move the mouse cursor across the plot. If on a
 diagonal cell, the parameter name, value and esd is shown both as a tool tip
-and in the right hand portion of the status bar. If the cursor is off the
-diagonal, the two parameter names and their covariance are shown in the tool
-tip and the status bar.</span></p>
+and in the right hand portion of the status bar. If the cursor is off the diagonal,
+the two parameter names and their covariance are shown in the tool tip and the
+status bar.</span></p>
 
 <p class=MsoListParagraphCxSpMiddle style='text-indent:-.25in;mso-list:l9 level1 lfo29'><span
@@ -6138 +6150 @@
 style='font-family:Symbol;mso-fareast-font-family:"Times New Roman"'>p</span></span><span
 style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:"Times New Roman"'>/d)
-from the Gaussian and Lorentzian parts of the profile function. The computed
-curves are based on the values of U, V, W, X and Y shown in the Instrument
-Parameters window in parentheses. These are the values for the instrument
-contribution that were set when the powder pattern was first read in to
-GSAS-II. If individual peak fitting has been performed, the values of ‘sig’
-&amp; ‘gam’ for the peaks are plotted as ‘+’; these are computed from the
-fitted values of U, V, W, X and Y as well as any sig or gam individually
-refined.<span class=MsoHyperlink><span style='color:windowtext;text-decoration:
-none;text-underline:none'><o:p></o:p></span></span></span></span></p>
+from the Gaussian and Lorentzian parts of the profile function. The computed curves
+are based on the values of U, V, W, X and Y shown in the Instrument Parameters
+window in parentheses. These are the values for the instrument contribution
+that were set when the powder pattern was first read in to GSAS-II. If
+individual peak fitting has been performed, the values of ‘sig’ &amp; ‘gam’ for
+the peaks are plotted as ‘+’; these are computed from the fitted values of U,
+V, W, X and Y as well as any sig or gam individually refined.<span
+class=MsoHyperlink><span style='color:windowtext;text-decoration:none;
+text-underline:none'><o:p></o:p></span></span></span></span></p>
 
 <h4><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family:
@@ -6299 +6311 @@
 style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
 
+<p class=MsoNormal align=center style='text-align:center'><span
+style='mso-bookmark:Pawley'><o:p>&nbsp;</o:p></span></p>
+
 <p class=MsoNormal><span style='mso-bookmark:Pawley'><!-- hhmts start --></span><a
 href="gsasII.html"><span style='mso-bookmark:Pawley'><span style='mso-fareast-font-family: