| 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 | <meta name="keywords" content="crystallography, Rietveld, diffraction, |
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| 6 | GSAS, EXPGUI"> |
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| 7 | </HEAD> |
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| 9 | A:link {text-decoration:none} |
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| 18 | include("/var/www/include/navigation.inc"); |
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| 19 | include("/var/www/include/utility.inc"); |
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| 20 | ?> |
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| 21 | <blockquote><font face="arial, helvetica, sans-serif"> |
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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><TH><A Href="revlog.html">Full change log</A> |
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| 26 | </TH></TR></TABLE><BR CLEAR=ALL> |
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| 27 | |
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| 28 | <center><h1> |
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| 29 | <HR noshade width="75%" size="2" align="center"> |
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| 30 | EXPGUI Wish List<BR> |
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| 31 | New Features Completed, In Progress, Planned, or Requested |
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| 32 | <HR noshade width="75%" size="2" align="center"> |
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| 33 | </h1></center> |
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| 34 | <P> |
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| 35 | This page describes recent features added to EXPGUI or that are being |
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| 36 | considered for addition. |
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| 37 | See the <A HREF="expgui.html">EXPGUI documentation</A> for a description of |
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| 38 | the current features and see <A HREF="revlog.html">the EXPGUI Revision log</A> |
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| 39 | for a complete list of all changes for the source files. |
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| 40 | |
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| 41 | <H2>Requested EXPGUI improvements 2001-</H2><DL> |
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| 42 | The suggested improvements obtained from EXPGUI users are listed here. |
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| 43 | Prioritization is mine, with input from users. |
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| 44 | Additional suggestions and input on priorities are welcome; send them to |
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| 45 | <a href="mailto:brian.toby@nist.gov?subject=EXPGUI suggestions">Brian.Toby@NIST.GOV</a> |
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| 46 | <H4> |
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| 47 | Highest |
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| 48 | Priority</h4><UL> |
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| 49 | |
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| 50 | <LI> graphical excluded region editing |
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| 51 | <font color=red>(done)</font> |
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| 52 | |
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| 53 | <LI> Fixed background editor; fit a Chebeschev polynomial to |
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| 54 | selected background points |
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| 55 | <font color=red>(done)</font> |
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| 56 | |
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| 57 | <LI> import coordinates from EXP files |
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| 58 | <font color=red>(done)</font> |
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| 59 | |
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| 60 | <LI> import coordinates from .xtl files |
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| 61 | <font color=red>(done)</font> |
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| 62 | |
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| 63 | <LI> import coordinates from Platon (.spf) files |
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| 64 | <font color=red>(done)</font> |
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| 65 | |
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| 66 | <LI> support the new archived .EXP files (.Oxx) |
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| 67 | <font color=red>(done)</font> |
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| 68 | |
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| 69 | <LI> Liveplot: look for a valid histogram on startup |
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| 70 | <font color=red>(done)</font> |
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| 71 | |
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| 72 | <LI> support new refinement control options (convergence...) |
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| 73 | <font color=red>(done)</font> |
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| 74 | |
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| 75 | <LI> support histogram flags |
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| 76 | <font color=red>(done)</font> |
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| 77 | |
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| 78 | <LI> Support macromolecular phases |
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| 79 | <font color=red>(done)</font> |
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| 80 | |
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| 81 | </UL><h4> |
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| 82 | Medium |
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| 83 | Priority</h4><UL> |
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| 84 | |
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| 85 | <LI> support histogram flags for non-powder |
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| 86 | (single xtal & soft-constraint) histograms. |
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| 87 | <font color=red>(done)</font> |
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| 88 | |
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| 89 | <LI> Add GUI support for bond-distance soft constraints |
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| 90 | [a major project] |
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| 91 | |
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| 92 | <LI> Support dummy histograms for powder simulations |
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| 93 | <font color=red>(done)</font> |
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| 94 | |
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| 95 | <LI> "finalplot" program for publication-quality output |
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| 96 | |
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| 97 | <LI> Import diffraction data from CIFs (& revisit CIF exporting) |
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| 98 | [a major project] |
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| 99 | |
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| 100 | <LI> Show status information (R-factors & dates) from selected .EXP files & |
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| 101 | .Oxx files |
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| 102 | <font color=red>(done)</font> |
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| 103 | |
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| 104 | <LI> Fourier Transform interface, |
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| 105 | perhaps with two parts: set up options for map computing and at some |
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| 106 | point later think about map viewing options. |
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| 107 | |
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| 108 | |
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| 109 | <LI> Rework coordinate export interface |
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| 110 | <font color=red>(done)</font> |
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| 111 | |
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| 112 | <LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker) |
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| 113 | <font color=red>(done)</font> |
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| 114 | |
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| 115 | <LI> Support dummy histograms in EXCLEDT |
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| 116 | <font color=red>(done)</font> |
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| 117 | |
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| 118 | |
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| 119 | <LI> Delete .LST flags in lstview (req. Dec 2001) |
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| 120 | <font color=red>(done)</font> |
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| 121 | |
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| 122 | <LI> Plot absorption corrections (req. Nov 2001) |
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| 123 | <font color=red>(done)</font> |
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| 124 | |
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| 125 | </UL><h4> |
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| 126 | Low |
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| 127 | Priority</h4><UL> |
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| 128 | |
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| 129 | <LI> "save as" for DISAGL output |
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| 130 | <font color=red>(done)</font> |
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| 131 | |
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| 132 | <LI> instrument parameter file editor |
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| 133 | |
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| 134 | <LI> import all histogram parameters (e.g. bkg, profile, scale, ...) |
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| 135 | from another .EXP file |
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| 136 | |
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| 137 | <LI> import from other .EXP: Preferred orientation, Restraints, Constraints... |
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| 138 | |
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| 139 | <LI> export Le Bail reflection intensities to SHELX & EXPO formats |
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| 140 | |
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| 141 | <LI> log/graph parameter shifts vs cycle |
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| 142 | <font color=red>(done)</font> |
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| 143 | |
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| 144 | <LI> "wizard" that would lead new users through the steps of |
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| 145 | setting up a refinement. This may be hard to do well, but ideas |
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| 146 | are solicited. |
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| 147 | |
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| 148 | |
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| 149 | </UL><h4> |
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| 150 | Not Planned |
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| 151 | </h4><UL> |
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| 152 | |
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| 153 | <LI> Shelx style disagl output |
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| 154 | |
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| 155 | <LI> point & click GUI-Forplot |
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| 156 | |
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| 157 | <LI> save plot as metafile |
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| 158 | |
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| 159 | </UL> |
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| 160 | <hr> |
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| 161 | </DL> |
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| 162 | |
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| 163 | <H2>RECENT ADDITIONS TO EXPGUI</H2><DL> |
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| 164 | Additional features added to EXPGUI since mid-2000 are listed here, |
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| 165 | with an approximate date the features were added and the EXPGUI version |
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| 166 | where the feature was added. This list includes only the major changes. |
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| 167 | For a complete list of all changes for the source files |
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| 168 | see <A HREF="revlog.html">the EXPGUI Revision log</A> |
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| 169 | <P> |
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| 170 | |
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| 171 | <DT>Coordinate Import/Export |
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| 172 | <DD>Export formats can now be added at run-time by writing |
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| 173 | export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files |
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| 174 | is now supported. |
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| 175 | (1/2002, 1.54) |
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| 176 | |
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| 177 | <DT>Support macromolecular phases. |
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| 178 | <DD>mm phases can be edited on phase panel & a mm constraints |
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| 179 | sub-panel has been added. |
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| 180 | (1/2002, 1.54) |
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| 181 | |
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| 182 | <DT>ABSPLT |
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| 183 | <DD>Display absorption/reflectivity correction |
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| 184 | (new program). |
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| 185 | (1/2002, 1.54) |
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| 186 | |
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| 187 | <DT>BKGEDIT |
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| 188 | <DD>fit terms using linear least squares. Background |
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| 189 | functions 1-6 now are implemented. |
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| 190 | (1/2002, 1.54) |
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| 191 | |
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| 192 | <DT>LIVEPLOT |
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| 193 | <DD>Cycle through histograms with the "N" keyboard key. |
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| 194 | <P> |
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| 195 | Plots can now be exported to GRACE (aka xmgr) to |
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| 196 | produce publication-quality graphics. A similar |
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| 197 | feature for a Windows program, |
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| 198 | preferably a common and not overly expensive (at least for academic users), |
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| 199 | if one can be found that accepts ASCII command files. |
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| 200 | (1/2002, 1.54) |
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| 201 | |
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| 202 | <DT>LSTVIEW enhancements<DD> |
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| 203 | LSTVIEW can now be used to plot R-factors as a function of the |
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| 204 | cycle number. If the summary of shifts output option is on, |
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| 205 | the ratio of shifts to standard uncertainty can also be plotted. |
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| 206 | LSTVIEW can also delete some or all of the .LST file contents. |
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| 207 | Minor bugs were also corrected. |
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| 208 | (1/2002, 1.54) |
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| 209 | |
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| 210 | <DT>Bug fixes<DD> |
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| 211 | Put Edit Excluded Regions button back; Allow D as an element type; bkgedit |
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| 212 | with old BLT versions; manual zoom reset; saveas error; |
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| 213 | (12/2001, 1.53) |
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| 214 | |
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| 215 | <DT>EXP info<DD> |
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| 216 | Display R-factors, etc. in .EXP file open dialog. |
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| 217 | (12/2001, 1.52) |
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| 218 | |
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| 219 | <DT>Histogram Flags<DD> |
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| 220 | Histogram flags can be set for all types of histograms. |
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| 221 | (11/2001, 1.51) |
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| 222 | |
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| 223 | <DT>Dummy Histograms<DD> |
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| 224 | Dummy histogram ranges can now be changed in the EXCLEDT routine. |
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| 225 | (11/2001, 1.50) |
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| 226 | |
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| 227 | <DT> |
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| 228 | Excluded region/Data limits editor |
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| 229 | <DD> |
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| 230 | Major rewrite to make compatible with Win-9x & add dummy histogram support |
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| 231 | (11/2001, 1.50) |
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| 232 | |
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| 233 | <DT>LIVEPLOT, BKGEDIT & EXCLEDT |
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| 234 | <DD>new features: manual zoom (z key) and cycle between histograms |
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| 235 | (n key) |
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| 236 | (11/2001, 1.50) |
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| 237 | |
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| 238 | <DT>Update archived file treatment<DD> |
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| 239 | Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair |
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| 240 | of hexidecimal digits, as is now done in EXPEDT, GENLES,... |
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| 241 | Archived files can now be read directly in Windows & Unix. |
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| 242 | (10/2001, 1.49) |
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| 243 | |
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| 244 | <DT>Import coordinates from EXP files<DD> |
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| 245 | A .EXP or .Oxx file is selected (as well as a phase, |
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| 246 | if more than one is present) and the coordinates are imported into |
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| 247 | the current experiment file. |
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| 248 | (10/2001, 1.48) |
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| 249 | |
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| 250 | <DT>Web help<DD> |
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| 251 | Fix -NT & -2000 bug in bringing up web pages |
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| 252 | |
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| 253 | <DT>Dummy Histograms<DD> |
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| 254 | Dummy histograms are used to simulate powder diffraction patterns. |
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| 255 | It is now possible to set them up in EXPEDT using the "add histogram" |
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| 256 | button. |
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| 257 | (9/2001, 1.47) |
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| 258 | |
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| 259 | <DT> |
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| 260 | Histogram flags |
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| 261 | <DD> |
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| 262 | The use/do not use flag for histograms can now be set using a button |
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| 263 | on the histogram pane. |
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| 264 | (9/2001, 1.47) |
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| 265 | |
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| 266 | <DT> |
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| 267 | Excluded region/Data limits editor |
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| 268 | <DD> |
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| 269 | This allows the range of data to be included in the refinement |
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| 270 | to be selected graphically. |
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| 271 | (9/2001, 1.46) |
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| 272 | |
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| 273 | <DT> |
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| 274 | Adjustable screen font selection |
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| 275 | <DD> |
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| 276 | Font size can now be selected from a menu. Convenient, as well as |
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| 277 | perhaps improving on utility for folks with visual disabilities. |
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| 278 | The customization discussion in expgui_cfg.html |
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| 279 | now tells how to do override the default families & relative sizes. |
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| 280 | (9/2001, 1.46) |
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| 281 | |
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| 282 | <DT> |
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| 283 | Add Marquardt damping, LeBail damping to GUI |
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| 284 | <DD> |
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| 285 | These parameters are on "LS Controls" pane, along with |
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| 286 | the convergence parameter. The <a HREF="expgui1.html">documentation for this |
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| 287 | pane</A> |
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| 288 | has also been expanded |
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| 289 | to better explain what these options do. (7/2001, 1.44) |
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| 290 | |
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| 291 | <DT> |
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| 292 | Fixed background points (BKGEDIT) |
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| 293 | <DD> |
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| 294 | Fits a Chebeshev polynomial to a set of fixed points input by a user. |
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| 295 | If need be (not recommended, though) the background points |
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| 296 | can be input to GSAS as fixed background values. (7/2001, 1.44) |
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| 297 | <DT> |
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| 298 | "doc-less" install |
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| 299 | <DD> |
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| 300 | Allow doc web pages to be read from www.ncnr.nist.gov, if not present on |
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| 301 | local system (6/2001, 1.43) |
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| 302 | |
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| 303 | <DT> |
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| 304 | Load archived files (Unix only) |
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| 305 | <DD> |
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| 306 | A convenient way to load archived versions of the .EXP file has been |
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| 307 | added to the EXPNAM command (4/2001, 1.42). |
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| 308 | |
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| 309 | <DT> |
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| 310 | Sort atoms to be added |
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| 311 | <DD> |
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| 312 | A convenient way to sort the atom list (4/2001, 1.42). |
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| 313 | |
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| 314 | <DT> |
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| 315 | WWW links |
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| 316 | <DD> |
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| 317 | Implemented context-sensitive help that brings up web pages |
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| 318 | from local storage. (10/2000, 1.38) |
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| 319 | |
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| 320 | <DT> |
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| 321 | Error reporting |
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| 322 | <DD> |
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| 323 | When an invalid entry is specified, (for example 1..0 is typed, instead |
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| 324 | of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to |
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| 325 | flag the error. This only happens for entries on the main panes. For |
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| 326 | entries on modal dialogs (where there a "done" or "keep" button), these |
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| 327 | errors will be reported only when the button is pressed. (10/2000, 1.38) |
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| 328 | |
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| 329 | <DT> |
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| 330 | Import Atoms/Import Phase |
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| 331 | <DD> |
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| 332 | A CIF import routine is now available. (10/2000, 1.38) |
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| 333 | |
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| 334 | <DT> |
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| 335 | "Non-shell" version of EXPGUI |
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| 336 | <DD> |
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| 337 | EXPGUI has two functions, 1) to act as a "shell" that calls the |
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| 338 | various GSAS programs, and 2) to edit the .EXP file. For use with |
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| 339 | MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible |
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| 340 | to turn off the "shell" features -- by calling EXPGUI with the argument |
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| 341 | -noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1. |
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| 342 | This mode has not yet been tested. (10/2000, 1.36) |
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| 343 | |
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| 344 | <DT> |
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| 345 | NIST accessibility requirement |
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| 346 | <DD> |
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| 347 | NIST requires that all images in WWW pages have an ALT= tag included. |
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| 348 | This has been done on all the documentation HTML pages, despite the |
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| 349 | fact that (in this case) it adds no new content for anyone. |
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| 350 | |
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| 351 | <DT> |
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| 352 | Change space group/Import from file |
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| 353 | <DD> |
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| 354 | A mechanism where one can specify a new space group, cell, |
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| 355 | and reinput all atoms for the phase (to get site syms correct). One can |
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| 356 | keep the old atoms for the phase or replace them. It is possible |
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| 357 | to do this manually or with a file import capability. |
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| 358 | At present the only file type accepted is |
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| 359 | the .CEL format from PowderCell. New format filters can be "dropped" in |
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| 360 | place. (8/2000, 1.33) |
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| 361 | |
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| 362 | <DT> |
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| 363 | Import Atoms/Import Phase |
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| 364 | <DD> |
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| 365 | This appears on the add atoms & add phase dialogs and draws on the above. |
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| 366 | (8/2000, 1.33) |
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| 367 | |
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| 368 | <DT> |
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| 369 | Transform Atoms |
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| 370 | <DD> |
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| 371 | There is now a "xform atom(s)" button on the phase pane that |
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| 372 | can be used to transform coordinates, |
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| 373 | globally set the occupancy & Uiso and switch atoms between |
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| 374 | iso/aniso and erase selected groups of atoms |
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| 375 | (8/2000, 1.31) |
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| 376 | |
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| 377 | <DT> |
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| 378 | Delete phases |
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| 379 | <DD> |
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| 380 | Work around -- change phase flags on the histogram page (appears when 2+ phases |
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| 381 | present). |
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| 382 | (8/2000, 1.31) |
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| 383 | |
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| 384 | <DT> |
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| 385 | Spherical Harmonic (ODF) Preferred Orientation |
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| 386 | <DD> |
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| 387 | done |
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| 388 | (7/2000, 1.29) |
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| 389 | |
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| 390 | <DT> |
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| 391 | Define background types |
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| 392 | <DD> |
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| 393 | The pull-down background selection menu now shows the names of the |
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| 394 | background functions (7/2000, 1.29) |
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| 395 | |
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| 396 | |
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| 397 | </DL> |
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| 398 | <hr> |
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| 399 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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| 400 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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| 401 | </TH><TH><A Href="revlog.html">Full change log</A> |
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| 402 | </TH></TR></TABLE> |
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| 403 | <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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| 404 | <br> |
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| 405 | $Revision: 525 $ $Date: 2009-12-04 23:07:37 +0000 (Fri, 04 Dec 2009) $ |
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| 406 | </blockquote> |
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| 407 | </body> |
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| 408 | </html> |
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