| 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 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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| 24 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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| 25 | </TH></TR></TABLE><BR CLEAR=ALL> |
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| 26 | |
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| 27 | <center><h1> |
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| 28 | EXPGUI Wish List<BR> |
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| 29 | New Features Completed, In Progress, Planned, or Requested |
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| 30 | </h1></center> |
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| 31 | <P> |
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| 32 | This page describes recent features added to EXPGUI or that are being |
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| 33 | considered for addition. |
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| 34 | See the <A HREF="expgui.html">EXPGUI documentation</A> for a description of |
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| 35 | the current features and see <A HREF="revlog.html">the EXPGUI Revision log</A> |
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| 36 | for a complete list of all changes for the source files. |
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| 37 | |
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| 38 | <H2>Requested EXPGUI improvements 2001-</H2><DL> |
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| 39 | The suggested improvements obtained from EXPGUI users are listed here. |
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| 40 | Prioritization is mine, with input from users. |
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| 41 | Additional suggestions and input on priorities are welcome; send them to |
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| 42 | <a href="mailto:brian.toby@nist.gov?subject=EXPGUI suggestions">Brian.Toby@NIST.GOV</a> |
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| 43 | <H4> |
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| 44 | Highest |
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| 45 | Priority</h4><UL> |
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| 46 | |
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| 47 | <LI> graphical excluded region editing |
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| 48 | <font color=red>(done)</font> |
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| 49 | |
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| 50 | <LI> Fixed background editor; fit a Chebeschev polynomial to |
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| 51 | selected background points |
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| 52 | <font color=red>(done)</font> |
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| 53 | |
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| 54 | <LI> import coordinates from EXP files |
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| 55 | <font color=red>(done)</font> |
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| 56 | |
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| 57 | <LI> import coordinates from .xtl files |
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| 58 | |
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| 59 | <LI> support the new archived .EXP files (.Oxx) |
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| 60 | |
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| 61 | <LI> Liveplot: look for a valid histogram on startup |
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| 62 | <font color=red>(done)</font> |
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| 63 | |
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| 64 | <LI> support new refinement control options (convergence...) |
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| 65 | <font color=red>(done)</font> |
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| 66 | |
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| 67 | <LI> support histogram flags |
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| 68 | <font color=red>(done)</font> |
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| 69 | |
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| 70 | </UL><h4> |
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| 71 | Medium |
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| 72 | Priority</h4><UL> |
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| 73 | |
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| 74 | <LI> Add GUI support for bond-distance soft constraints |
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| 75 | [a major project] |
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| 76 | |
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| 77 | <LI> Support dummy histograms for powder simulations |
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| 78 | <font color=red>(done)</font> |
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| 79 | |
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| 80 | <LI> "finalplot" program for publication-quality output |
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| 81 | |
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| 82 | <LI> Import diffraction data from CIFs (& revisit CIF exporting) |
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| 83 | [a major project] |
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| 84 | |
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| 85 | <LI> Fourier Transform interface, |
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| 86 | perhaps with two parts: set up options for map computing and at some |
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| 87 | point later think about map viewing options. |
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| 88 | |
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| 89 | |
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| 90 | <LI> Rework coordinate export interface, support more formats |
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| 91 | [examples: Platon (http://www.ccp14.ac.uk/tutorial/platon, |
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| 92 | http://www.cryst.chem.uu.nl/platon/, |
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| 93 | ftp://xraysoft.chem.uu.nl/pub/), |
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| 94 | CrystalMaker) |
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| 95 | |
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| 96 | <LI> Support dummy histograms in EXCLEDT |
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| 97 | |
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| 98 | </UL><h4> |
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| 99 | Low |
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| 100 | Priority</h4><UL> |
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| 101 | |
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| 102 | <LI> "save as" for DISAGL output |
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| 103 | |
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| 104 | <LI> instrument parameter file editor |
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| 105 | |
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| 106 | <LI> import all histogram parameters (e.g. bkg, profile, scale, ...) |
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| 107 | from another .EXP file |
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| 108 | |
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| 109 | <LI> import from other .EXP: Preferred orientation, Restraints, Constraints |
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| 110 | |
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| 111 | <LI> log/graph parameters vs cycle |
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| 112 | |
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| 113 | <LI> "wizard" that would lead new users through the steps of |
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| 114 | setting up a refinement. This may be hard to do well, but ideas |
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| 115 | are solicited. |
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| 116 | |
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| 117 | |
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| 118 | </UL><h4> |
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| 119 | Not Planned |
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| 120 | </h4><UL> |
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| 121 | |
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| 122 | <LI> Shelx style disagl output |
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| 123 | |
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| 124 | <LI> point & click GUI-Forplot |
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| 125 | |
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| 126 | <LI> save plot as metafile |
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| 127 | |
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| 128 | </UL> |
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| 129 | <hr> |
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| 130 | </DL> |
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| 131 | |
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| 132 | <H2>RECENT ADDITIONS TO EXPGUI</H2><DL> |
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| 133 | Additional features added to EXPGUI since mid-2000 are listed here, |
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| 134 | with an approximate date the features were added and the EXPGUI version |
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| 135 | where the feature was added. This list includes only the major changes. |
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| 136 | For a complete list of all changes for the source files |
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| 137 | see <A HREF="revlog.html">the EXPGUI Revision log</A> |
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| 138 | <P> |
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| 139 | |
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| 140 | <DT>Import coordinates from EXP files<DD> |
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| 141 | A .EXP or .Oxx file is selected (as well as a phase, |
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| 142 | if more than one is present) and the coordinates are imported into |
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| 143 | the current experiment file. |
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| 144 | (10/2001, 1.48) |
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| 145 | |
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| 146 | <DT>Dummy Histograms<DD> |
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| 147 | Dummy histograms are used to simulate powder diffraction patterns. |
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| 148 | It is now possible to set them up in EXPEDT using the "add histogram" |
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| 149 | button. |
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| 150 | (9/2001, 1.47) |
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| 151 | |
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| 152 | <DT> |
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| 153 | Histogram flags |
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| 154 | <DD> |
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| 155 | The use/do not use flag for histograms can now be set using a button |
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| 156 | on the histogram pane. |
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| 157 | (9/2001, 1.47) |
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| 158 | |
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| 159 | <DT> |
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| 160 | Excluded region/Data limits editor |
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| 161 | <DD> |
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| 162 | This allows the range of data to be included in the refinement |
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| 163 | to be selected graphically. |
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| 164 | (9/2001, 1.46) |
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| 165 | |
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| 166 | <DT> |
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| 167 | Adjustable screen font selection |
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| 168 | <DD> |
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| 169 | Font size can now be selected from a menu. Convenient, as well as |
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| 170 | perhaps improving on utility for folks with visual disabilities. |
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| 171 | The customization discussion in expgui_cfg.html |
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| 172 | now tells how to do override the default families & relative sizes. |
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| 173 | (9/2001, 1.46) |
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| 174 | |
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| 175 | <DT> |
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| 176 | Add Marquardt damping, LeBail damping to GUI |
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| 177 | <DD> |
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| 178 | These parameters are on "LS Controls" pane, along with |
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| 179 | the convergence parameter. The <a HREF="expgui1.html">documentation for this |
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| 180 | pane</A> |
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| 181 | has also been expanded |
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| 182 | to better explain what these options do. (7/2001, 1.44) |
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| 183 | |
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| 184 | <DT> |
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| 185 | Fixed background points (BKGEDIT) |
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| 186 | <DD> |
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| 187 | Fits a Chebeshev polynomial to a set of fixed points input by a user. |
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| 188 | If need be (not recommended, though) the background points |
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| 189 | can be input to GSAS as fixed background values. (7/2001, 1.44) |
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| 190 | <DT> |
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| 191 | "doc-less" install |
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| 192 | <DD> |
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| 193 | Allow doc web pages to be read from www.ncnr.nist.gov, if not present on |
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| 194 | local system (6/2001, 1.43) |
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| 195 | |
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| 196 | <DT> |
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| 197 | Load archived files (Unix only) |
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| 198 | <DD> |
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| 199 | A convenient way to load archived versions of the .EXP file has been |
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| 200 | added to the EXPNAM command (4/2001, 1.42). |
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| 201 | |
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| 202 | <DT> |
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| 203 | Sort atoms to be added |
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| 204 | <DD> |
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| 205 | A convenient way to sort the atom list (4/2001, 1.42). |
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| 206 | |
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| 207 | <DT> |
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| 208 | WWW links |
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| 209 | <DD> |
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| 210 | Implemented context-sensitive help that brings up web pages |
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| 211 | from local storage. (10/2000, 1.38) |
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| 212 | |
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| 213 | <DT> |
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| 214 | Error reporting |
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| 215 | <DD> |
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| 216 | When an invalid entry is specified, (for example 1..0 is typed, instead |
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| 217 | of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to |
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| 218 | flag the error. This only happens for entries on the main panes. For |
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| 219 | entries on modal dialogs (where there a "done" or "keep" button), these |
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| 220 | errors will be reported only when the button is pressed. (10/2000, 1.38) |
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| 221 | |
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| 222 | <DT> |
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| 223 | Import Atoms/Import Phase |
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| 224 | <DD> |
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| 225 | A CIF import routine is now available. (10/2000, 1.38) |
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| 226 | |
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| 227 | <DT> |
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| 228 | "Non-shell" version of EXPGUI |
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| 229 | <DD> |
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| 230 | EXPGUI has two functions, 1) to act as a "shell" that calls the |
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| 231 | various GSAS programs, and 2) to edit the .EXP file. For use with |
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| 232 | MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible |
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| 233 | to turn off the "shell" features -- by calling EXPGUI with the argument |
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| 234 | -noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1. |
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| 235 | This mode has not yet been tested. (10/2000, 1.36) |
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| 236 | |
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| 237 | <DT> |
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| 238 | NIST accessibility requirement |
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| 239 | <DD> |
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| 240 | NIST requires that all images in WWW pages have an ALT= tag included. |
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| 241 | This has been done on all the documentation HTML pages, despite the |
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| 242 | fact that (in this case) it adds no new content for anyone. |
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| 243 | |
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| 244 | <DT> |
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| 245 | Change space group/Import from file |
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| 246 | <DD> |
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| 247 | A mechanism where one can specify a new space group, cell, |
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| 248 | and reinput all atoms for the phase (to get site syms correct). One can |
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| 249 | keep the old atoms for the phase or replace them. It is possible |
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| 250 | to do this manually or with a file import capability. |
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| 251 | At present the only file type accepted is |
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| 252 | the .CEL format from PowderCell. New format filters can be "dropped" in |
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| 253 | place. (8/2000, 1.33) |
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| 254 | |
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| 255 | <DT> |
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| 256 | Import Atoms/Import Phase |
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| 257 | <DD> |
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| 258 | This appears on the add atoms & add phase dialogs and draws on the above. |
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| 259 | (8/2000, 1.33) |
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| 260 | |
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| 261 | <DT> |
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| 262 | Transform Atoms |
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| 263 | <DD> |
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| 264 | There is now a "xform atom(s)" button on the phase pane that |
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| 265 | can be used to transform coordinates, |
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| 266 | globally set the occupancy & Uiso and switch atoms between |
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| 267 | iso/aniso and erase selected groups of atoms |
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| 268 | (8/2000, 1.31) |
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| 269 | |
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| 270 | <DT> |
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| 271 | Delete phases |
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| 272 | <DD> |
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| 273 | Work around -- change phase flags on the histogram page (appears when 2+ phases |
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| 274 | present). |
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| 275 | (8/2000, 1.31) |
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| 276 | |
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| 277 | <DT> |
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| 278 | Spherical Harmonic (ODF) Preferred Orientation |
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| 279 | <DD> |
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| 280 | done |
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| 281 | (7/2000, 1.29) |
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| 282 | |
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| 283 | <DT> |
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| 284 | Define background types |
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| 285 | <DD> |
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| 286 | The pull-down background selection menu now shows the names of the |
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| 287 | background functions (7/2000, 1.29) |
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| 288 | |
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| 289 | |
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| 290 | </DL> |
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| 291 | <hr> |
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| 292 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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| 293 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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| 294 | </TH></TR></TABLE> |
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| 295 | <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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| 296 | <br> |
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| 297 | $Revision: 455 $ $Date: 2009-12-04 23:06:27 +0000 (Fri, 04 Dec 2009) $ |
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| 298 | </body> |
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| 299 | </html> |
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