Changeset 5321


Ignore:
Timestamp:
Aug 22, 2022 1:31:57 PM (16 months ago)
Author:
toby
Message:

add fullrmc tutorial (finally)

Files:
52 added
6 edited

Legend:

Unmodified
Added
Removed

  • Tutorials/PDFfit-I/PDFfit-I.htm

    • Property svn:mime-type set to text/html

  • Tutorials/PDFfit-II/PDFfit-II.htm

    • Property svn:mime-type set to text/html

  • Tutorials/PDFfit-III/PDFfit-III.htm

    • Property svn:mime-type set to text/html

  • Tutorials/PDFfit-IV/PDFfit-IV.htm

    • Property svn:mime-type set to text/html

  • trunk/GSASIIctrlGUI.py

    r5315 r5321  
    72347234     via Monte Carlo/Simulated Annealing (MC/SA).'''],
    72357235     
    7236 ['Reverse Monte-Carlo Modeling'], #######################################################
     7236['PDF 1: RMCProfile Reverse Monte-Carlo PDF & S(Q) Modeling'], #######################################################
    72377237    ['RMCProfile-I', 'RMCProfile-I.htm','RMC Modeling with RMCProfile-I',
    7238      '''Big box modelling for real and reciprocal space diffraction data for SF6'''],
     7238     '''Big box modeling for real and reciprocal space diffraction data for SF6'''],
    72397239    ['RMCProfile-II', 'RMCProfile-II.htm','RMC Modeling with RMCProfile-II',
    7240      '''Big box modelling for real and reciprocal space diffraction data for SrTiO3'''],
     7240     '''Big box modeling for real and reciprocal space diffraction data for SrTiO3'''],
    72417241    ['RMCProfile-III', 'RMCProfile-III.htm','RMC Modeling with RMCProfile-III',
    7242      '''Combined x-ray/neutron big box modelling for real and reciprocal space diffraction data for GaPO4'''],
     7242     '''Combined x-ray/neutron big box modeling for real and reciprocal space diffraction data for GaPO4'''],
    72437243    ['RMCProfile-IV', 'RMCProfile-IV.htm','RMC Modeling with RMCProfile-IV',
    7244      '''x-ray big box modelling with potential energy restraints for real and reciprocal space diffraction data for GaPO4'''],
     7244     '''x-ray big box modeling with potential energy restraints for real and reciprocal space diffraction data for GaPO4'''],
    72457245   
    7246 ['Pair Distribution Function Modeling'], #######################################################
     7246['PDF 2: PDFfit Pair Distribution Function Modeling'], #######################################################
    72477247    ['PDFfit-I','PDFfit-I.htm','Small Box PDF modeling with PDFfit-I',
    7248      '''Small box modelling of G(r); introduction to PDFfit'''],
     7248     '''Small box modeling of G(r); introduction to PDFfit'''],
    72497249    ['PDFfit-II','PDFfit-II.htm','Small Box PDF modeling with PDFfit-II',
    7250      '''Small box modelling of G(r); using ISODISTORT mode analysis'''],
     7250     '''Small box modeling of G(r); using ISODISTORT mode analysis'''],
    72517251    ['PDFfit-III','PDFfit-III.htm','Sequential PDF fitting with PDFfit-III',
    7252      '''Small box modelling of G(r); sequential fitting of a temperature series of G(r)'''],
     7252     '''Small box modeling of G(r); sequential fitting of a temperature series of G(r)'''],
    72537253    ['PDFfit-IV','PDFfit-IV.htm','Nanoparticle PDF fitting with PDFfit-IV',
    7254      '''Small box modelling of G(r); fitting G(r) from nanoparticles'''],
     7254     '''Small box modeling of G(r); fitting G(r) from nanoparticles'''],
     7255
     7256['PDF 3: fullrmc Stochastic PDF & S(Q) Modeling'], #######################################################
     7257    ['fullrmc-SF6', 'fullrmc-SF6.html','RMC & Rigid Body Modeling with fullrmc',
     7258     '''Multiple approaches to big box modeling for real and reciprocal space diffraction data for SF6'''],
    72557259
    72567260['Stacking Fault Modeling'], #######################################################

  • trunk/help/Tutorials.html

    r5228 r5321  
    122122<blockquote><I>Solving the structures of 3-aminoquinoline and α-d-lactose monohydrate from powder diffraction data
    123123     via Monte Carlo/Simulated Annealing (MC/SA).</I></blockquote>
    124 </UL><h4>Reverse Monte-Carlo Modeling</H4><UL>
     124</UL><h4>PDF 1: RMCProfile Reverse Monte-Carlo PDF & S(Q) Modeling</H4><UL>
    125125<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-I/RMCProfile-I.htm">RMC Modeling with RMCProfile-I</A>
    126126 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-I/data">Exercise files</A>].
    127 <blockquote><I>Big box modelling for real and reciprocal space diffraction data for SF6</I></blockquote>
     127<blockquote><I>Big box modeling for real and reciprocal space diffraction data for SF6</I></blockquote>
    128128<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-II/RMCProfile-II.htm">RMC Modeling with RMCProfile-II</A>
    129129 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-II/data">Exercise files</A>].
    130 <blockquote><I>Big box modelling for real and reciprocal space diffraction data for SrTiO3</I></blockquote>
     130<blockquote><I>Big box modeling for real and reciprocal space diffraction data for SrTiO3</I></blockquote>
    131131<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-III/RMCProfile-III.htm">RMC Modeling with RMCProfile-III</A>
    132132 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-III/data">Exercise files</A>].
    133 <blockquote><I>Combined x-ray/neutron big box modelling for real and reciprocal space diffraction data for GaPO4</I></blockquote>
     133<blockquote><I>Combined x-ray/neutron big box modeling for real and reciprocal space diffraction data for GaPO4</I></blockquote>
    134134<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/RMCProfile-IV.htm">RMC Modeling with RMCProfile-IV</A>
    135135 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/RMCProfile-IV/data">Exercise files</A>].
    136 <blockquote><I>x-ray big box modelling with potential energy restraints for real and reciprocal space diffraction data for GaPO4</I></blockquote>
    137 </UL><h4>Pair Distribution Function Modeling</H4><UL>
     136<blockquote><I>x-ray big box modeling with potential energy restraints for real and reciprocal space diffraction data for GaPO4</I></blockquote>
     137</UL><h4>PDF 2: PDFfit Pair Distribution Function Modeling</H4><UL>
    138138<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-I/PDFfit-I.htm">Small Box PDF modeling with PDFfit-I</A>
    139139 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-I/data">Exercise files</A>].
    140 <blockquote><I>Small box modelling of G(r); introduction to PDFfit</I></blockquote>
     140<blockquote><I>Small box modeling of G(r); introduction to PDFfit</I></blockquote>
    141141<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-II/PDFfit-II.htm">Small Box PDF modeling with PDFfit-II</A>
    142142 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-II/data">Exercise files</A>].
    143 <blockquote><I>Small box modelling of G(r); using ISODISTORT mode analysis</I></blockquote>
     143<blockquote><I>Small box modeling of G(r); using ISODISTORT mode analysis</I></blockquote>
    144144<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-III/PDFfit-III.htm">Sequential PDF fitting with PDFfit-III</A>
    145145 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-III/data">Exercise files</A>].
    146 <blockquote><I>Small box modelling of G(r); sequential fitting of a temperature series of G(r)</I></blockquote>
     146<blockquote><I>Small box modeling of G(r); sequential fitting of a temperature series of G(r)</I></blockquote>
    147147<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-IV/PDFfit-IV.htm">Nanoparticle PDF fitting with PDFfit-IV</A>
    148148 [link: <A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/PDFfit-IV/data">Exercise files</A>].
    149 <blockquote><I>Small box modelling of G(r); fitting G(r) from nanoparticles</I></blockquote>
     149<blockquote><I>Small box modeling of G(r); fitting G(r) from nanoparticles</I></blockquote>
     150</UL><h4>PDF 3: fullrmc Stochastic PDF & S(Q) Modeling</H4><UL>
     151<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/fullrmc-SF6/fullrmc-SF6.html">RMC & Rigid Body Modeling with fullrmc</A>
     152 [no example data or video].
     153<blockquote><I>Multiple approaches to big box modeling for real and reciprocal space diffraction data for SF6</I></blockquote>
    150154</UL><h4>Stacking Fault Modeling</H4><UL>
    151155<LI><A href="https://subversion.xray.aps.anl.gov/pyGSAS/Tutorials/StackingFaults-I/Stacking Faults-I.htm">Stacking fault simulations for diamond</A>
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