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| 3 | <title>EXPGUI Wish List</title> |
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| 4 | <meta name="keywords" content="crystallography, Rietveld, diffraction, |
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| 5 | GSAS, EXPGUI"> |
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| 20 | <blockquote><font face="arial, helvetica, sans-serif"> |
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| 21 | |
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| 22 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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| 23 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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| 24 | </TH><TH><A Href="revlog.html">Full change log</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 | <HR noshade width="75%" size="2" align="center"> |
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| 29 | EXPGUI Wish List<BR> |
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| 30 | New Features Completed, In Progress, Planned, or Requested |
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| 31 | <HR noshade width="75%" size="2" align="center"> |
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| 32 | </h1></center> |
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| 33 | <P> |
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| 34 | This page describes recent features added to EXPGUI or that are being |
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| 35 | considered for addition. |
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| 36 | See the <A HREF="expgui.html">EXPGUI documentation</A> for a description of |
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| 37 | the current features and see <A HREF="revlog.html">the EXPGUI Revision log</A> |
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| 38 | for a complete list of all changes for the source files. |
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| 39 | |
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| 40 | <H2>Requested EXPGUI improvements</H2><DL> |
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| 41 | The suggested improvements obtained from EXPGUI users are listed here. |
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| 42 | Prioritization is based in part on input from users, from back when |
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| 43 | EXPGUI development was supported by NIST via ATP intramural program. |
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| 44 | At present EXPGUI development is progressing slowly, since the work |
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| 45 | is not funded. |
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| 46 | <P> |
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| 47 | In the list below, dates for requests are noted in parenthesis when known. |
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| 48 | Additional suggestions and input on priorities are welcome; send them to |
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| 49 | the author of EXPGUI, |
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| 50 | <a href="mailto:brian.toby@nist.gov?subject=EXPGUI suggestions">Brian.Toby@NIST.GOV</a> |
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| 51 | <H3>Requests, 2002-</H3><DL> |
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| 52 | <UL> |
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| 53 | <LI> Set up simple magnetic refinements (5/03) |
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| 54 | <LI> Save window sizes & placement information (4/03) |
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| 55 | <LI> Fix a coordinate for origin definition (4/03) |
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| 56 | <LI> Change .gsas_config to gsas.config for Windows (3/03) |
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| 57 | <font color=red>(done, 5/03)</font> |
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| 58 | <LI> Warn to run POWPREF after adding phases, histograms, |
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| 59 | changing phase or histogram flags (profile?) (2/03) |
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| 60 | <font color=red>(done, 4/03)</font> |
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| 61 | |
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| 62 | <LI> Improve ability to add multibank histograms in one swell foop (2/03) |
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| 63 | <font color=red>(done, 8/03)</font> |
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| 64 | |
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| 65 | <LI> Export diffraction data to FOX (2/03) |
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| 66 | <font color=red>(done, 4/03)</font> |
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| 67 | |
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| 68 | <LI> Mac OSX support (1/03) |
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| 69 | <font color=red>(testing in progress, 11/03)</font> |
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| 70 | |
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| 71 | <LI> Support Fourier map export for FOX (1/03) |
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| 72 | <font color=red>(to appear as export option in FORPLOT)</font> |
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| 73 | |
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| 74 | <LI> Add support for WINUTILS |
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| 75 | (see http://prdownloads.sourceforge.net/tomasoft/ and |
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| 76 | http://sourceforge.net/project/showfiles.php?group_id=1616) |
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| 77 | as an alternative to WINEXEC |
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| 78 | <LI> Adding Profile constraints -- dummy out profile functions that are not present (7/02) |
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| 79 | |
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| 80 | <LI> Update LSTVIEW plots with latest refinements results (7/02) |
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| 81 | |
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| 82 | <LI> Allow setting the "anisotropic broadening axis" for sfec, ptec,... (7/02) |
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| 83 | |
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| 84 | <LI> Display Rwp in LSTVIEW & EXPGUI (7/02) |
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| 85 | |
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| 86 | <LI> Allow setting up DISAGL controls; in particular flag for inclusion |
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| 87 | of Fourier peaks [EXPEDT: K D D F] (7/02) |
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| 88 | |
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| 89 | <LI> Least Squares options: atom shift limits [enable/disable] (5/02) |
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| 90 | |
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| 91 | <LI> Edit histogram weighting factors (5/02) |
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| 92 | |
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| 93 | <LI> Least Squares options commonly needed for single crystal work (3/02) |
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| 94 | <OL> |
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| 95 | <LI> F - Change minimization function |
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| 96 | <LI> N n - Lower D-spacing limit |
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| 97 | <LI> R - Change the weight modification flag, Robust |
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| 98 | <LI> S n - Set a Lower I/SigI cut-off in RFN-F |
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| 99 | <LI> W n - Refinement weight option "n" |
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| 100 | </OL> |
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| 101 | |
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| 102 | <LI> List single crystal histograms; useful options/parameters are: |
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| 103 | use/ignore flag, scale factor, damping & refinement flag (3/02) |
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| 104 | |
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| 105 | <LI> Show cursor position in Liveplot (1/02) |
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| 106 | <font color=red>(done)</font> |
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| 107 | |
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| 108 | <LI> Label LIVEPLOT phase by phase name (1/02) |
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| 109 | <font color=red>(done)</font> |
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| 110 | </UL> |
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| 111 | </DL> |
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| 112 | <H3>Requests, 2001 and before</H3><DL> |
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| 113 | <H4> |
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| 114 | Highest |
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| 115 | Priority</h4><UL> |
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| 116 | |
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| 117 | <LI> graphical excluded region editing |
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| 118 | <font color=red>(done)</font> |
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| 119 | |
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| 120 | <LI> Fixed background editor; fit a Chebeschev polynomial to |
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| 121 | selected background points |
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| 122 | <font color=red>(done)</font> |
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| 123 | |
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| 124 | <LI> import coordinates from EXP files |
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| 125 | <font color=red>(done)</font> |
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| 126 | |
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| 127 | <LI> import coordinates from .xtl files |
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| 128 | <font color=red>(done)</font> |
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| 129 | |
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| 130 | <LI> import coordinates from Platon (.spf) files |
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| 131 | <font color=red>(done)</font> |
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| 132 | |
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| 133 | <LI> support the new archived .EXP files (.Oxx) |
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| 134 | <font color=red>(done)</font> |
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| 135 | |
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| 136 | <LI> Liveplot: look for a valid histogram on startup |
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| 137 | <font color=red>(done)</font> |
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| 138 | |
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| 139 | <LI> support new refinement control options (convergence...) |
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| 140 | <font color=red>(done)</font> |
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| 141 | |
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| 142 | <LI> support histogram flags |
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| 143 | <font color=red>(done)</font> |
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| 144 | |
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| 145 | <LI> Support macromolecular phases |
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| 146 | <font color=red>(done)</font> |
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| 147 | |
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| 148 | </UL><h4> |
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| 149 | Medium |
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| 150 | Priority</h4><UL> |
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| 151 | |
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| 152 | <LI> support histogram flags for non-powder |
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| 153 | (single xtal & soft-constraint) histograms. |
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| 154 | <font color=red>(done)</font> |
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| 155 | |
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| 156 | <LI> Support dummy histograms for powder simulations |
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| 157 | <font color=red>(done)</font> |
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| 158 | |
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| 159 | <LI> Revisit GSAS2CIF to export results to CIF |
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| 160 | <font color=red>(done)</font> |
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| 161 | |
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| 162 | <LI> Show status information (R-factors & dates) from selected .EXP files & |
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| 163 | .Oxx files |
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| 164 | <font color=red>(done)</font> |
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| 165 | |
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| 166 | <LI> Rework coordinate export interface |
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| 167 | <font color=red>(done)</font> |
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| 168 | |
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| 169 | <LI>Support more coordinate export formats (.SPF & SHELX for Platon & CrystalMaker) |
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| 170 | <font color=red>(done)</font> |
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| 171 | |
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| 172 | <LI> Support dummy histograms in EXCLEDT |
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| 173 | <font color=red>(done)</font> |
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| 174 | |
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| 175 | <LI> Plot absorption corrections (11/01) |
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| 176 | <font color=red>(done)</font> |
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| 177 | |
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| 178 | <LI> Delete .LST flags in lstview (12/01) |
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| 179 | <font color=red>(done)</font> |
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| 180 | |
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| 181 | <LI> Add GUI support for bond-distance soft constraints |
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| 182 | [a major project] |
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| 183 | |
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| 184 | <LI> "finalplot" program for publication-quality output |
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| 185 | |
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| 186 | <LI> Import diffraction data from CIFs |
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| 187 | |
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| 188 | <LI> Fourier Transform interface, |
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| 189 | perhaps with two parts: set up options for map computing and at some |
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| 190 | point later think about map viewing options. |
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| 191 | |
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| 192 | </UL><h4> |
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| 193 | Low |
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| 194 | Priority</h4><UL> |
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| 195 | |
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| 196 | <LI> "save as" for DISAGL output |
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| 197 | <font color=red>(done)</font> |
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| 198 | |
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| 199 | <LI> log/graph parameter shifts vs cycle |
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| 200 | <font color=red>(done)</font> |
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| 201 | |
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| 202 | <LI> instrument parameter file editor |
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| 203 | <font color=red>(done, 5/03)</font> |
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| 204 | |
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| 205 | <LI> import all histogram parameters (e.g. bkg, profile, scale, ...) |
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| 206 | from another .EXP file |
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| 207 | |
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| 208 | <LI> import from other .EXP: Preferred orientation, Restraints, Constraints... |
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| 209 | |
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| 210 | <LI> export Le Bail reflection intensities to SHELX & EXPO formats |
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| 211 | |
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| 212 | <LI> "wizard" that would lead new users through the steps of |
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| 213 | setting up a refinement. This may be hard to do well, but ideas |
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| 214 | are solicited. |
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| 215 | |
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| 216 | </UL><h4> |
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| 217 | Not Planned |
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| 218 | </h4><UL> |
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| 219 | |
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| 220 | <LI> Shelx style disagl output |
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| 221 | <font color=red>(done, <a href="gsas2cif.html#cifselect">see CIFSelect</a>)</font> |
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| 222 | |
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| 223 | <LI> point & click GUI-Forplot |
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| 224 | |
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| 225 | <LI> save plot as metafile |
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| 226 | |
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| 227 | </UL> |
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| 228 | <hr> |
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| 229 | </DL> |
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| 230 | |
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| 231 | <a name="WhatsNew"></a> |
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| 232 | <H2>RECENT ADDITIONS TO EXPGUI</H2><DL> |
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| 233 | Additional features & fixes added to EXPGUI since mid-2000 are listed here, |
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| 234 | with an approximate date the features were added and the EXPGUI version |
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| 235 | where the feature was added. This list includes only the more significant |
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| 236 | changes. |
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| 237 | For a complete list of all changes for the source files |
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| 238 | see <A HREF="revlog.html">the EXPGUI Revision log.</A> |
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| 239 | <P> |
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| 240 | |
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| 241 | <DT>OS X AppleScript generation |
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| 242 | <DD>On OS X, EXPGUI will generate a Applescript (in the File menu) |
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| 243 | (12/2003, 1.66) |
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| 244 | |
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| 245 | <DT>reflection mark bug in excledt |
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| 246 | <DD>Fix edit broken close button for edit reflection marks in excledt; remove |
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| 247 | unneeded phases from option list; implement reflection mark shortcuts [press |
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| 248 | 1 for phase 1,...] |
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| 249 | (12/2003, 1.65) |
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| 250 | |
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| 251 | <DT>Fix "Chinese date bug" |
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| 252 | <DD>Windows computers set to operate with Chinese inserted timezone reference |
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| 253 | into .EXP history record with chinese characters; this made .EXP file invalid |
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| 254 | within GSAS. The time zone is no longer recorded. |
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| 255 | (11/2003, 1.64) |
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| 256 | |
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| 257 | <DT>Change "Use new name" for archived .EXP files |
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| 258 | <DD>If you are reloading an archived .EXP file, you can copy it to be the |
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| 259 | latest version of the current .EXP file, or supply a new name. Previously, |
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| 260 | it saved the current file under a new name -- what was I thinking then? |
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| 261 | (11/2003, 1.64) |
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| 262 | |
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| 263 | <DT>OS X compatible |
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| 264 | <DD>This version of EXPGUI runs under Macintosh OS X(!) |
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| 265 | (11/2003, 1.64) |
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| 266 | |
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| 267 | <DT>Add Multiple Histograms |
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| 268 | <DD>This option allows two or more "banks" of data to be read in a single |
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| 269 | pass for use with multibank diffractometers |
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| 270 | (8/2003, 1.62) |
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| 271 | |
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| 272 | <P> |
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| 273 | <DT>Instrument parameter file editor |
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| 274 | <DD>This is used to modify and create instrument parameter files |
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| 275 | (5/2003, 1.61) |
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| 276 | |
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| 277 | <DT>Absorption correction big fix. |
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| 278 | <DD>The problem where a change made by EXPGUI causes EXPEDT to garble |
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| 279 | the ABSCOR record has been located and fixed, finally. Thanks are due to |
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| 280 | detailed bug reports from 3 different people, so that this bug could be |
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| 281 | tracked down! |
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| 282 | (5/2003, 1.61) |
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| 283 | |
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| 284 | |
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| 285 | <DT>Change .gsas_config to c:\gsas.config on windows |
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| 286 | <DD>The name ~/.gsas_config makes sense in UNIX but is clumsy in Windows |
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| 287 | (5/2003, 1.61) |
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| 288 | |
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| 289 | <DT>LIVEPLOT export |
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| 290 | <DD>Liveplot now exports data to FOX and .CSV files (to produce publication |
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| 291 | quality graphics). |
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| 292 | (4/2003, 1.60) |
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| 293 | |
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| 294 | <DT>Export to FOX |
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| 295 | <DD>EXPGUI can now export coordinates & raw data to FOX |
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| 296 | (Free Objects for Xtallography, objcryst.sourceforge.net) |
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| 297 | via XML. |
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| 298 | (9/2002, 1.58) & |
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| 299 | (4/2003, 1.60) |
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| 300 | |
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| 301 | <DT>TOF bug fixes, POWPREF nagging |
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| 302 | <DD>The "add histogram", EXCLEDT and BKGEDIT sections were reworked to |
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| 303 | correct errors in handling TOF datasets. EXPGUI flags changes that |
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| 304 | would require POWPREF to be run before GENLES and warns if POWPREF is not |
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| 305 | run. |
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| 306 | (4/2003, 1.60) |
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| 307 | |
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| 308 | <DT>GSAS2CIF, FillCIF & CIFSelect |
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| 309 | <DD>The GSAS2CIF program has been rewritten, the FillCIF utility |
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| 310 | has been created to edit the new CIF templates |
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| 311 | and the new CIFSelect utility is provided to edit distance & angle publication |
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| 312 | flags. A new <a href="gsas2cif.html">GSAS2CIF web page</A> has been created to describe the process. |
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| 313 | (9/2002, 1.58) |
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| 314 | |
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| 315 | |
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| 316 | <DT>Fix profile constraint bug |
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| 317 | <DD>Profile constraints now must have a histogram & phase selected; |
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| 318 | defaults are used, where appropriate. |
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| 319 | (9/2002, 1.58) |
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| 320 | |
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| 321 | <DT>Profile Constraint bug fixes |
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| 322 | <DD>The cancel button is fixed & the continue button for new constraints |
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| 323 | works only when 1 or more terms are selected. |
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| 324 | (7/2002, 1.56) |
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| 325 | |
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| 326 | <DT>Show cursor position in LIVEPLOT |
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| 327 | <DD>Cursor position can optionally be displayed in LIVEPLOT/BKGEDIT |
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| 328 | (press "L" for live cursor). |
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| 329 | (2/2002, 1.55) |
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| 330 | |
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| 331 | <DT>Bug fixes |
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| 332 | <DD>Fix bugs: reading of spacegroup in CIFs, large .LST files in LSTVIEW |
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| 333 | (2/2002, 1.55) |
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| 334 | |
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| 335 | <DT>Absorption/Reflection Correction |
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| 336 | <DD>A new box has been added to the histogram pane to control |
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| 337 | the absorption parameters. |
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| 338 | (1/2002, 1.55) |
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| 339 | |
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| 340 | <DT>Coordinate Import/Export |
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| 341 | <DD>Export formats can now be added at run-time by writing |
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| 342 | export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files |
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| 343 | is now supported. |
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| 344 | <BR> |
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| 345 | Import from .xtl & .spf (PLATON) files. For |
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| 346 | .xtl import, automatically shift Origin 1 to origin 2. |
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| 347 | <BR> |
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| 348 | Better translation/checking of space group names on import. Space groups are |
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| 349 | better checked against spacegroup.ref in import_cif.tcl as was added |
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| 350 | to import_spf.tcl & import_xtl.tcl. |
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| 351 | (1/2002, 1.54) |
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| 352 | |
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| 353 | <DT>Support macromolecular phases. |
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| 354 | <DD>mm phases can be edited on phase panel & a mm constraints |
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| 355 | sub-panel has been added. Also add programs ramafit & gsas2pdb to menus. |
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| 356 | (1/2002, 1.54) |
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| 357 | |
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| 358 | <DT>ABSPLT |
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| 359 | <DD>Display absorption/reflectivity correction |
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| 360 | (new program). |
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| 361 | (1/2002, 1.54) |
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| 362 | |
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| 363 | <DT>BKGEDIT |
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| 364 | <DD>fit terms using linear least squares. Background |
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| 365 | functions 1-6 now are implemented. Colors/symbol size a little nicer. |
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| 366 | (1/2002, 1.54) |
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| 367 | |
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| 368 | <DT>LIVEPLOT |
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| 369 | <DD>Cycle through histograms with the "N" keyboard key. |
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| 370 | <BR> |
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| 371 | Optionally Label tickmarks by phase name & edit phase label on |
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| 372 | the edit tickmarks menu. |
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| 373 | <BR> |
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| 374 | Plots can now be exported to GRACE (aka xmgr) to |
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| 375 | produce publication-quality graphics. A similar |
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| 376 | feature for a Windows program, |
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| 377 | preferably a common and not overly expensive (at least for academic users), |
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| 378 | if one can be found that accepts ASCII command files. |
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| 379 | (1/2002, 1.54) |
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| 380 | |
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| 381 | <DT>LSTVIEW enhancements<DD> |
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| 382 | LSTVIEW can now be used to plot R-factors as a function of the |
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| 383 | cycle number. If the summary of shifts output option is on, |
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| 384 | the ratio of shifts to standard uncertainty can also be plotted. |
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| 385 | <BR> |
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| 386 | LSTVIEW can also delete some or all of the .LST file contents. |
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| 387 | <BR> |
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| 388 | Minor bugs were also corrected. |
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| 389 | (1/2002, 1.54) |
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| 390 | |
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| 391 | <DT>Bug fixes<DD> |
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| 392 | Put Edit Excluded Regions button back; Allow D as an element type; bkgedit |
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| 393 | with old BLT versions; manual zoom reset; saveas error; |
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| 394 | (12/2001, 1.53) |
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| 395 | |
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| 396 | <DT>EXP info<DD> |
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| 397 | Display R-factors, etc. in .EXP file open dialog. |
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| 398 | (12/2001, 1.52) |
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| 399 | |
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| 400 | <DT>Histogram Flags<DD> |
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| 401 | Histogram flags can be set for all types of histograms. |
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| 402 | (11/2001, 1.51) |
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| 403 | |
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| 404 | <DT>Dummy Histograms<DD> |
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| 405 | Dummy histogram ranges can now be changed in the EXCLEDT routine. |
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| 406 | (11/2001, 1.50) |
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| 407 | |
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| 408 | <DT> |
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| 409 | Excluded region/Data limits editor |
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| 410 | <DD> |
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| 411 | Major rewrite to make compatible with Win-9x & add dummy histogram support |
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| 412 | (11/2001, 1.50) |
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| 413 | |
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| 414 | <DT>LIVEPLOT, BKGEDIT & EXCLEDT |
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| 415 | <DD>new features: manual zoom (z key) and cycle between histograms |
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| 416 | (n key) |
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| 417 | (11/2001, 1.50) |
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| 418 | |
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| 419 | <DT>Update archived file treatment<DD> |
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| 420 | Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair |
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| 421 | of hexidecimal digits, as is now done in EXPEDT, GENLES,... |
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| 422 | Archived files can now be read directly in Windows & Unix. |
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| 423 | (10/2001, 1.49) |
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| 424 | |
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| 425 | <DT>Import coordinates from EXP files<DD> |
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| 426 | A .EXP or .Oxx file is selected (as well as a phase, |
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| 427 | if more than one is present) and the coordinates are imported into |
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| 428 | the current experiment file. |
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| 429 | (10/2001, 1.48) |
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| 430 | |
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| 431 | <DT>Web help<DD> |
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| 432 | Fix -NT & -2000 bug in bringing up web pages |
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| 433 | |
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| 434 | <DT>Dummy Histograms<DD> |
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| 435 | Dummy histograms are used to simulate powder diffraction patterns. |
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| 436 | It is now possible to set them up in EXPEDT using the "add histogram" |
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| 437 | button. |
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| 438 | (9/2001, 1.47) |
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| 439 | |
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| 440 | <DT> |
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| 441 | Histogram flags |
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| 442 | <DD> |
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| 443 | The use/do not use flag for histograms can now be set using a button |
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| 444 | on the histogram pane. |
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| 445 | (9/2001, 1.47) |
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| 446 | |
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| 447 | <DT> |
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| 448 | Excluded region/Data limits editor |
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| 449 | <DD> |
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| 450 | This allows the range of data to be included in the refinement |
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| 451 | to be selected graphically. |
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| 452 | (9/2001, 1.46) |
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| 453 | |
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| 454 | <DT> |
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| 455 | Adjustable screen font selection |
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| 456 | <DD> |
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| 457 | Font size can now be selected from a menu. Convenient, as well as |
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| 458 | perhaps improving on utility for folks with visual disabilities. |
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| 459 | The customization discussion in expgui_cfg.html |
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| 460 | now tells how to do override the default families & relative sizes. |
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| 461 | (9/2001, 1.46) |
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| 462 | |
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| 463 | <DT> |
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| 464 | Add Marquardt damping, LeBail damping to GUI |
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| 465 | <DD> |
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| 466 | These parameters are on "LS Controls" pane, along with |
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| 467 | the convergence parameter. The <a HREF="expgui1.html">documentation for this |
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| 468 | pane</A> |
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| 469 | has also been expanded |
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| 470 | to better explain what these options do. (7/2001, 1.44) |
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| 471 | |
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| 472 | <DT> |
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| 473 | Fixed background points (BKGEDIT) |
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| 474 | <DD> |
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| 475 | Fits a Chebeshev polynomial to a set of fixed points input by a user. |
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| 476 | If need be (not recommended, though) the background points |
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| 477 | can be input to GSAS as fixed background values. (7/2001, 1.44) |
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| 478 | <DT> |
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| 479 | "doc-less" install |
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| 480 | <DD> |
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| 481 | Allow doc web pages to be read from www.ncnr.nist.gov, if not present on |
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| 482 | local system (6/2001, 1.43) |
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| 483 | |
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| 484 | <DT> |
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| 485 | Load archived files (Unix only) |
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| 486 | <DD> |
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| 487 | A convenient way to load archived versions of the .EXP file has been |
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| 488 | added to the EXPNAM command (4/2001, 1.42). |
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| 489 | |
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| 490 | <DT> |
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| 491 | Sort atoms to be added |
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| 492 | <DD> |
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| 493 | A convenient way to sort the atom list (4/2001, 1.42). |
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| 494 | |
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| 495 | <DT> |
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| 496 | WWW links |
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| 497 | <DD> |
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| 498 | Implemented context-sensitive help that brings up web pages |
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| 499 | from local storage. (10/2000, 1.38) |
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| 500 | |
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| 501 | <DT> |
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| 502 | Error reporting |
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| 503 | <DD> |
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| 504 | When an invalid entry is specified, (for example 1..0 is typed, instead |
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| 505 | of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to |
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| 506 | flag the error. This only happens for entries on the main panes. For |
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| 507 | entries on modal dialogs (where there a "done" or "keep" button), these |
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| 508 | errors will be reported only when the button is pressed. (10/2000, 1.38) |
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| 509 | |
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| 510 | <DT> |
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| 511 | Import Atoms/Import Phase |
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| 512 | <DD> |
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| 513 | A CIF import routine is now available. (10/2000, 1.38) |
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| 514 | |
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| 515 | <DT> |
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| 516 | "Non-shell" version of EXPGUI |
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| 517 | <DD> |
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| 518 | EXPGUI has two functions, 1) to act as a "shell" that calls the |
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| 519 | various GSAS programs, and 2) to edit the .EXP file. For use with |
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| 520 | MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible |
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| 521 | to turn off the "shell" features -- by calling EXPGUI with the argument |
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| 522 | -noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1. |
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| 523 | This mode has not yet been tested. (10/2000, 1.36) |
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| 524 | |
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| 525 | <DT> |
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| 526 | NIST accessibility requirement |
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| 527 | <DD> |
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| 528 | NIST requires that all images in WWW pages have an ALT= tag included. |
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| 529 | This has been done on all the documentation HTML pages, despite the |
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| 530 | fact that (in this case) it adds no new content for anyone. |
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| 531 | |
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| 532 | <DT> |
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| 533 | Change space group/Import from file |
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| 534 | <DD> |
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| 535 | A mechanism where one can specify a new space group, cell, |
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| 536 | and reinput all atoms for the phase (to get site syms correct). One can |
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| 537 | keep the old atoms for the phase or replace them. It is possible |
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| 538 | to do this manually or with a file import capability. |
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| 539 | At present the only file type accepted is |
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| 540 | the .CEL format from PowderCell. New format filters can be "dropped" in |
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| 541 | place. (8/2000, 1.33) |
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| 542 | |
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| 543 | <DT> |
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| 544 | Import Atoms/Import Phase |
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| 545 | <DD> |
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| 546 | This appears on the add atoms & add phase dialogs and draws on the above. |
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| 547 | (8/2000, 1.33) |
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| 548 | |
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| 549 | <DT> |
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| 550 | Transform Atoms |
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| 551 | <DD> |
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| 552 | There is now a "xform atom(s)" button on the phase pane that |
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| 553 | can be used to transform coordinates, |
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| 554 | globally set the occupancy & Uiso and switch atoms between |
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| 555 | iso/aniso and erase selected groups of atoms |
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| 556 | (8/2000, 1.31) |
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| 557 | |
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| 558 | <DT> |
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| 559 | Delete phases |
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| 560 | <DD> |
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| 561 | Work around -- change phase flags on the histogram page (appears when 2+ phases |
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| 562 | present). |
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| 563 | (8/2000, 1.31) |
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| 564 | |
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| 565 | <DT> |
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| 566 | Spherical Harmonic (ODF) Preferred Orientation |
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| 567 | <DD> |
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| 568 | done |
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| 569 | (7/2000, 1.29) |
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| 570 | |
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| 571 | <DT> |
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| 572 | Define background types |
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| 573 | <DD> |
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| 574 | The pull-down background selection menu now shows the names of the |
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| 575 | background functions (7/2000, 1.29) |
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| 576 | |
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| 577 | |
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| 578 | </DL> |
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| 579 | <hr> |
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| 580 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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| 581 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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| 582 | </TH><TH><A Href="revlog.html">Full change log</A> |
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| 583 | </TH></TR></TABLE> |
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| 584 | |
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| 585 | <P><font size=-1><A HREF="MAILTO:crystal@NIST.gov?subject=WWW page <?=$PHP_SELF?>">Comments, corrections or questions: crystal@NIST.gov</A></font><BR> |
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| 586 | <font size=-1><? lastmod(); ?> </font> |
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| 587 | <br> |
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| 588 | $Revision: 765 $ $Date: 2009-12-04 23:11:39 +0000 (Fri, 04 Dec 2009) $ |
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| 589 | </blockquote> |
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| 590 | </body> |
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| 591 | </html> |
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