Changeset 3780 for Tutorials/FPAfit


Ignore:
Timestamp:
Jan 11, 2019 1:51:15 PM (3 years ago)
Author:
toby
Message:

fix typos; error in CIF Dij reporting; improve generalized restraint GUI

File:
1 edited

Legend:

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  • Tutorials/FPAfit/FPAfit.htm

    r3718 r3780  
    663663<p class=MsoNormal style='margin-bottom:12.0pt;line-height:15.0pt;mso-pagination:
    664664none;mso-layout-grid-align:none;text-autospace:none'><span style='font-size:
    665 14.0pt'>The FPA peak shapes are computed with the NIST FPA Python code (</span><b><span
    666 style='font-size:13.0pt;font-family:Times;mso-fareast-font-family:"\FF2D\FF33 \660E\671D";
    667 mso-fareast-theme-font:minor-fareast;mso-bidi-font-family:Times;color:blue'>http://dx.doi.org/10.6028/jres.120.014.c</span></b><span
    668 style='font-size:14.0pt'>), which should be cited using ÒH. Mendenhall, Marcus
    669 &amp; Mullen, Katharine &amp; P. Cline, James. (2015)<span class=GramE>. <i
    670 style='mso-bidi-font-style:normal'>An Implementation of the Fundamental
    671 Parameters Approach for Analysis of X-ray Powder Diffraction Line Profiles</i>.</span>
    672 <span class=GramE>Journal of Research of the National Institute of Standards
    673 and Technology.</span> <b style='mso-bidi-font-weight:normal'>120</b> 223-251. <a
     665  14.0pt'>The FPA peak shapes are computed with the NIST FPA Python code
     666  </span>
     667  (<A
     668  HREF="http://dx.doi.org/10.6028/jres.120.014.c">http://dx.doi.org/10.6028/jres.120.014.c</A>),
     669  <span style='font-size:14.0pt'>which should be cited using "Mendenhall, Marcus H.;
     670Mullen, Katharine; &amp; Cline, James P.; <B>(2015)</B>. <i>
     671An Implementation of the Fundamental
     672Parameters Approach for Analysis of X-ray Powder Diffraction Line Profiles</i>.<Journal of Research of the National Institute of Standards
     673and Technology.
     674<b style='mso-bidi-font-weight:normal'>120</b> 223-251. <a
    674675href="http://dx.doi.org/10.6028/jres.120.014"
    675 title="Link to Mendenhall et al paper">10.6028/jres.120.014</a>,Ó if this
     676title="Link to Mendenhall et al paper">10.6028/jres.120.014</a>," if this
    676677capability is used within GSAS-II. This code is used to generate a pattern with
    677678isolated peaks. The profile of these peaks is fit using profile parameters U,
     
    685686
    686687<p class=MsoNormal><span style='font-size:14.0pt'>To invoke this capability,
    687 the ÒImport/Powder Data/Fit instr. profile from fundamental <span class=SpellE>parms</span>ÉÓ
     688the "Import/Powder Data/Fit instr. profile from fundamental <span class=SpellE>parms</span>É"
    688689menu command is used. This opens a dialog, as below <o:p></o:p></span></p>
    689690
     
    743744input in one of two ways. They can be read from a file, which can be
    744745hand-edited to access the full range of capabilities in the NIST FPA Python
    745 code (discussed further in Ò7. Supplying NIST FPA input manuallyÓ below) or can
    746 be input from another dialog window. Press the ÒInput FP <span class=SpellE>vals</span>Ó
     746code (discussed further in "7. Supplying NIST FPA input manually" below) or can
     747be input from another dialog window. Press the "Input FP <span class=SpellE>vals</span>"
    747748button, which opens the window shown below:<o:p></o:p></span></p>
    748749
     
    777778<p class=MsoNormal><span style='font-size:14.0pt'><o:p>&nbsp;</o:p></span></p>
    778779
    779 <p class=MsoNormal><span style='font-size:14.0pt'>The ÒPlot peakÓ button at the
     780<p class=MsoNormal><span style='font-size:14.0pt'>The "Plot peak" button at the
    780781bottom of the window can be used to visualize the resulting peak shape at any
    781782position in 2-theta, as well as all the contributions to <span class=GramE>the</span>
     
    800801components in the peak convolution functions plot can be difficult. Clicking on
    801802an entry in the legend changes the display of that component, as shown below
    802 where ÒemissionÓ in the legend was clicked:<o:p></o:p></span></p>
     803where "emission" in the legend was clicked:<o:p></o:p></span></p>
    803804
    804805<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     
    845846
    846847<p class=MsoNormal><span style='font-size:14.0pt'>Also note that after values
    847 have been entered, the ÒSave FPA <span class=SpellE>dict</span>Ó button is now
     848have been entered, the "Save FPA <span class=SpellE>dict</span>" button is now
    848849available. <o:p></o:p></span></p>
    849850
     
    851852
    852853<p class=MsoNormal><span style='font-size:14.0pt'>Press OK to start the
    853 computation. A Òplease waitÓ message is displayed<o:p></o:p></span></p>
     854computation. A "please wait" message is displayed<o:p></o:p></span></p>
    854855
    855856<p class=MsoNormal><span style='font-size:14.0pt;mso-fareast-language:EN-US;
     
    901902broadening terms, the Gamma (Lorentz width) terms refine to negative values for
    902903the first few low angle peaks. This can be addressed by setting X to 0.0 and
    903 refining U, V, W, Y and SH/L but not X in the ÒInstrument ParametersÓ tree item.
    904 Then return to the ÒPeak ListÓ tree item to use the Peak Fitting/<span
    905 class=SpellE>Peakfit</span> menu command. Finally, return to ÒInstrument
    906 ParametersÓ and use Operations/Save Profile to write the improved values to <span
     904refining U, V, W, Y and SH/L but not X in the "Instrument Parameters" tree item.
     905Then return to the "Peak List" tree item to use the Peak Fitting/<span
     906class=SpellE>Peakfit</span> menu command. Finally, return to "Instrument
     907Parameters" and use Operations/Save Profile to write the improved values to <span
    907908class=GramE>an .<span class=SpellE>instparm</span></span> file.<o:p></o:p></span></p>
    908909
     
    933934
    934935<p class=MsoNormal><span style='font-size:14.0pt'>Once FPA values have been
    935 entered, the ÒSave FPA <span class=SpellE>dict</span>Ó button can be pressed. <span
     936entered, the "Save FPA <span class=SpellE>dict</span>" button can be pressed. <span
    936937style="mso-spacerun:yes">&nbsp;</span>The <span class=GramE>contents of this
    937938file, slightly reformatted for more easy reading, is</span> shown below. Note
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