| 1 | <html> |
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| 2 | <head> |
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| 3 | <META NAME="Author" CONTENT="Brian H. Toby"> |
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| 4 | <title>EXPGUI Wish List</title> |
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| 5 | </head> |
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| 6 | <BODY BGCOLOR="#FFFFFF"> |
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| 7 | |
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| 8 | <A HREF=http://www.ncnr.nist.gov> |
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| 9 | <IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" |
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| 10 | alt="Link to NIST Center for Neutron Research home page" |
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| 11 | ALIGN=RIGHT></A> |
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| 12 | <A HREF=http://www.nist.gov> |
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| 13 | <IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" |
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| 14 | alt="Link to National Institute of Standards & Technology home page" |
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| 15 | ALIGN=LEFT></A> |
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| 16 | <CENTER> |
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| 17 | <A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html"> |
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| 18 | <IMG SRC="tcltklogo100.gif" |
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| 19 | alt="Link to Tcl/Tk information"> |
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| 20 | </CENTER></A> |
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| 21 | <br clear=all><hr> |
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| 22 | |
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| 23 | <center><h1> |
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| 24 | EXPGUI Wish List<BR> |
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| 25 | New Features In Progress, Planned, or Requested |
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| 26 | </h1></center> |
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| 27 | <P> |
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| 28 | See the |
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| 29 | <A HREF="expgui.html">EXPGUI documentation</A> for a description of |
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| 30 | the current features. |
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| 31 | |
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| 32 | <H2>In Progress</H2><DL> |
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| 33 | <DT> |
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| 34 | finalplot |
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| 35 | <DD> |
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| 36 | Produces publication-quality "Rietveld plot" graphics. |
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| 37 | Not yet ready for "prime time" -- fixup for distribution. |
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| 38 | |
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| 39 | </DL><H2>Perhaps someday</H2><DL> |
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| 40 | <DT> |
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| 41 | Excluded region editor |
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| 42 | <DD> |
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| 43 | This would make most sense to do graphically, somehow |
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| 44 | involving liveplot. |
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| 45 | |
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| 46 | <DT> |
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| 47 | Set default maximum 2theta/TOF, when reading a data file |
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| 48 | <DD> |
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| 49 | When reading the bank lines in the "add histogram" submenu, |
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| 50 | pick up the max 2theta (etc.) & set the maximum in the box as banks |
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| 51 | are selected. |
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| 52 | |
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| 53 | <DT> |
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| 54 | Sort atoms to be added |
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| 55 | <DD> |
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| 56 | A convenient way to sort the atom list |
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| 57 | |
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| 58 | <DT> |
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| 59 | Import coordinates from a different .EXP file |
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| 60 | <DD> |
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| 61 | This can be done using GSAS2CIF and then import from CIF, but |
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| 62 | perhaps I can create a more simple way to do this. |
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| 63 | |
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| 64 | <DT> |
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| 65 | Redo screen font selection and customization |
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| 66 | <DD> |
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| 67 | Larger fonts improve the appearance with only a minor |
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| 68 | cost in size. The customization discussion in expgui_cfg.html |
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| 69 | now shows how to do this, but it could be quite a bit cleaner. |
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| 70 | |
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| 71 | <DT> |
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| 72 | Add Marquardt damping parameter |
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| 73 | <DD> |
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| 74 | Under "LS Controls" would be a logical place for this. |
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| 75 | Also, I think there is now a damping factor for Le Bail shifts, too. |
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| 76 | |
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| 77 | <DT> |
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| 78 | A CIF data import filter |
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| 79 | <DD> |
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| 80 | This will require some attention to creating/editing |
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| 81 | instrument parameter files, |
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| 82 | as well as choosing data from the "right" loop_. |
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| 83 | |
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| 84 | |
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| 85 | <DT> |
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| 86 | Fixed background |
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| 87 | <DD> |
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| 88 | I do not like fixed background use, but agree that fixed points are useful |
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| 89 | for starting a fit. I would like to have a routine that fits a |
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| 90 | Chebeshev polynomial to a set of fixed points input by a user. |
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| 91 | |
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| 92 | <DT> |
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| 93 | Export to Platon |
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| 94 | <DD> |
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| 95 | The platon viewer runs in UNIX and Windows |
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| 96 | (http://www.ccp14.ac.uk/tutorial/platon/). It would be nice to be able to |
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| 97 | export in the correct format and perhaps even fork the viewer. |
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| 98 | Recommended by Lachlan Cranswick. |
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| 99 | Original URL: http://www.cryst.chem.uu.nl/platon/ & |
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| 100 | source: ftp://xraysoft.chem.uu.nl/pub/ |
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| 101 | |
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| 102 | <DT> |
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| 103 | Interface for Fourier routines |
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| 104 | <DD> |
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| 105 | Perhaps with two parts: map compute set up options and viewing options. |
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| 106 | |
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| 107 | <DT> |
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| 108 | Guide for new users |
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| 109 | <DD> |
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| 110 | Lachlan suggests a "Wizard" but perhaps a set of introductory |
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| 111 | web pages might be more tractable. |
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| 112 | |
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| 113 | </DL><H2>Brand New</H2><DL> |
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| 114 | |
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| 115 | <DT> |
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| 116 | WWW links |
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| 117 | <DD> |
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| 118 | Implemented context-sensitive help that brings up web pages |
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| 119 | from local storage. |
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| 120 | |
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| 121 | <DT> |
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| 122 | Error reporting |
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| 123 | <DD> |
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| 124 | When an invalid entry is specified, (for example 1..0 is typed, instead |
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| 125 | of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to |
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| 126 | flag the error. This only happens for entries on the main panes. For |
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| 127 | entries on modal dialogs (where there a "done" or "keep" button), these |
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| 128 | errors will be reported only when the button is pressed. |
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| 129 | |
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| 130 | <DT> |
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| 131 | Import Atoms/Import Phase |
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| 132 | <DD> |
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| 133 | A CIF import routine is now available |
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| 134 | |
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| 135 | <DT> |
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| 136 | Change phase pane color |
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| 137 | <DD> |
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| 138 | The beige color of the bottom box on the phase pane is too similar to the |
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| 139 | yellow color of the refinement flag. This color is now a variable |
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| 140 | [expgui(bkgcolor1)]. The default value, #fdf, is a light violet that |
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| 141 | will probably drive some folks nuts. It can be customized. |
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| 142 | |
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| 143 | <DT> |
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| 144 | "Non-shell" version of EXPGUI |
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| 145 | <DD> |
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| 146 | EXPGUI has two functions, 1) to act as a "shell" that calls the |
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| 147 | various GSAS programs, and 2) to edit the .EXP file. For use with |
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| 148 | MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible |
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| 149 | to turn off the "shell" features -- by calling EXPGUI with the argument |
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| 150 | -noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1. |
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| 151 | This mode has not yet been tested. |
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| 152 | |
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| 153 | <DT> |
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| 154 | NIST accessibility requirement |
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| 155 | <DD> |
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| 156 | NIST requires that all images in WWW pages have an ALT= tag included. |
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| 157 | This has been done on all the documentation HTML pages, despite the |
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| 158 | fact that (in this case) it adds no new content for anyone. |
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| 159 | |
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| 160 | <DT> |
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| 161 | Change space group |
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| 162 | <DD> |
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| 163 | A mechanism where one can specify a new space group, cell, |
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| 164 | and reinput all atoms for the phase (to get site syms correct). One can |
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| 165 | keep the old atoms for the phase or replace them. It is possible |
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| 166 | to do this manually or with a file import capability. |
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| 167 | At present the only file type accepted is |
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| 168 | the .CEL format from PowderCell. New format filters can be "dropped" in |
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| 169 | place. |
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| 170 | |
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| 171 | <DT> |
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| 172 | Import Atoms/Import Phase |
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| 173 | <DD> |
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| 174 | This appears on the add atoms & add phase dialogs and draws on the above. |
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| 175 | |
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| 176 | <DT> |
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| 177 | Transform Atoms |
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| 178 | <DD> |
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| 179 | There is now a "xform atom(s)" button on the phase pane that |
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| 180 | can be used to transform coordinates, |
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| 181 | globally set the occupancy & Uiso and switch atoms between |
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| 182 | iso/aniso and erase selected groups of atoms |
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| 183 | |
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| 184 | <DT> |
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| 185 | Spherical Harmonic (ODF) Preferred Orientation |
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| 186 | <DD> |
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| 187 | done |
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| 188 | |
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| 189 | <DT> |
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| 190 | Delete phases |
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| 191 | <DD> |
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| 192 | Instead -- change phase flags on the histogram page (appears when 2+ phases |
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| 193 | present). |
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| 194 | |
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| 195 | <DT> |
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| 196 | Define background types |
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| 197 | <DD> |
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| 198 | The pull-down background selection menu now shows the names of the |
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| 199 | background functions |
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| 200 | |
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| 201 | |
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| 202 | </DL> |
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| 203 | <p><a href="http://www.ncnr.nist.gov/staff/toby/">Brian Toby</a> (<a href="mailto:brian.toby@nist.gov">Brian.Toby@NIST.GOV</a>) |
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| 204 | <br> |
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| 205 | $Revision: 348 $ $Date: 2009-12-04 23:04:33 +0000 (Fri, 04 Dec 2009) $ |
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| 206 | </body> |
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| 207 | </html> |
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