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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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6 | GSAS, EXPGUI"> |
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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 | <LI> Label LIVEPLOT phase by phase name (req. Jan 2002) |
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149 | <font color=red>(done)</font> |
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150 | |
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151 | |
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152 | </UL><h4> |
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153 | Not Planned |
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154 | </h4><UL> |
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155 | |
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156 | <LI> Shelx style disagl output |
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157 | |
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158 | <LI> point & click GUI-Forplot |
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159 | |
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160 | <LI> save plot as metafile |
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161 | |
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162 | </UL> |
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163 | <hr> |
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164 | </DL> |
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165 | |
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166 | <H2>RECENT ADDITIONS TO EXPGUI</H2><DL> |
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167 | Additional features added to EXPGUI since mid-2000 are listed here, |
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168 | with an approximate date the features were added and the EXPGUI version |
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169 | where the feature was added. This list includes only the major changes. |
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170 | For a complete list of all changes for the source files |
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171 | see <A HREF="revlog.html">the EXPGUI Revision log</A> |
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172 | <P> |
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173 | |
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174 | <DT>Absorption/Reflection Correction |
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175 | <DD>A new box has been added to the histogram pane to control |
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176 | the absorption parameters. |
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177 | (1/2002, 1.55) |
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178 | |
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179 | <DT>Coordinate Import/Export |
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180 | <DD>Export formats can now be added at run-time by writing |
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181 | export_*.tcl files. Export to MSI .xtl, SHELX & Platon .spf files |
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182 | is now supported. |
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183 | <BR> |
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184 | Import from .xtl & .spf (PLATON) files. For |
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185 | .xtl import, automatically shift Origin 1 to origin 2. |
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186 | <BR> |
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187 | Better translation/checking of space group names on import. Space groups are |
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188 | better checked against spacegroup.ref in import_cif.tcl as was added |
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189 | to import_spf.tcl & import_xtl.tcl. |
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190 | (1/2002, 1.54) |
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191 | |
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192 | <DT>Support macromolecular phases. |
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193 | <DD>mm phases can be edited on phase panel & a mm constraints |
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194 | sub-panel has been added. Also add programs ramafit & gsas2pdb to menus. |
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195 | (1/2002, 1.54) |
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196 | |
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197 | <DT>ABSPLT |
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198 | <DD>Display absorption/reflectivity correction |
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199 | (new program). |
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200 | (1/2002, 1.54) |
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201 | |
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202 | <DT>BKGEDIT |
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203 | <DD>fit terms using linear least squares. Background |
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204 | functions 1-6 now are implemented. Colors/symbol size a little nicer. |
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205 | (1/2002, 1.54) |
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206 | |
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207 | <DT>LIVEPLOT |
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208 | <DD>Cycle through histograms with the "N" keyboard key. |
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209 | <BR> |
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210 | Optionally Label tickmarks by phase name & edit phase label on |
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211 | the edit tickmarks menu. |
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212 | <BR> |
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213 | Plots can now be exported to GRACE (aka xmgr) to |
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214 | produce publication-quality graphics. A similar |
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215 | feature for a Windows program, |
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216 | preferably a common and not overly expensive (at least for academic users), |
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217 | if one can be found that accepts ASCII command files. |
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218 | (1/2002, 1.54) |
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219 | |
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220 | <DT>LSTVIEW enhancements<DD> |
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221 | LSTVIEW can now be used to plot R-factors as a function of the |
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222 | cycle number. If the summary of shifts output option is on, |
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223 | the ratio of shifts to standard uncertainty can also be plotted. |
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224 | <BR> |
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225 | LSTVIEW can also delete some or all of the .LST file contents. |
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226 | <BR> |
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227 | Minor bugs were also corrected. |
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228 | (1/2002, 1.54) |
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229 | |
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230 | <DT>Bug fixes<DD> |
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231 | Put Edit Excluded Regions button back; Allow D as an element type; bkgedit |
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232 | with old BLT versions; manual zoom reset; saveas error; |
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233 | (12/2001, 1.53) |
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234 | |
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235 | <DT>EXP info<DD> |
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236 | Display R-factors, etc. in .EXP file open dialog. |
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237 | (12/2001, 1.52) |
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238 | |
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239 | <DT>Histogram Flags<DD> |
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240 | Histogram flags can be set for all types of histograms. |
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241 | (11/2001, 1.51) |
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242 | |
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243 | <DT>Dummy Histograms<DD> |
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244 | Dummy histogram ranges can now be changed in the EXCLEDT routine. |
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245 | (11/2001, 1.50) |
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246 | |
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247 | <DT> |
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248 | Excluded region/Data limits editor |
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249 | <DD> |
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250 | Major rewrite to make compatible with Win-9x & add dummy histogram support |
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251 | (11/2001, 1.50) |
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252 | |
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253 | <DT>LIVEPLOT, BKGEDIT & EXCLEDT |
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254 | <DD>new features: manual zoom (z key) and cycle between histograms |
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255 | (n key) |
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256 | (11/2001, 1.50) |
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257 | |
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258 | <DT>Update archived file treatment<DD> |
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259 | Archived files are now saved as <I>EXPNAM</I>.Oxx where xx is a pair |
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260 | of hexidecimal digits, as is now done in EXPEDT, GENLES,... |
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261 | Archived files can now be read directly in Windows & Unix. |
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262 | (10/2001, 1.49) |
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263 | |
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264 | <DT>Import coordinates from EXP files<DD> |
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265 | A .EXP or .Oxx file is selected (as well as a phase, |
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266 | if more than one is present) and the coordinates are imported into |
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267 | the current experiment file. |
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268 | (10/2001, 1.48) |
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269 | |
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270 | <DT>Web help<DD> |
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271 | Fix -NT & -2000 bug in bringing up web pages |
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272 | |
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273 | <DT>Dummy Histograms<DD> |
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274 | Dummy histograms are used to simulate powder diffraction patterns. |
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275 | It is now possible to set them up in EXPEDT using the "add histogram" |
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276 | button. |
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277 | (9/2001, 1.47) |
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278 | |
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279 | <DT> |
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280 | Histogram flags |
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281 | <DD> |
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282 | The use/do not use flag for histograms can now be set using a button |
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283 | on the histogram pane. |
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284 | (9/2001, 1.47) |
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285 | |
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286 | <DT> |
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287 | Excluded region/Data limits editor |
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288 | <DD> |
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289 | This allows the range of data to be included in the refinement |
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290 | to be selected graphically. |
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291 | (9/2001, 1.46) |
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292 | |
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293 | <DT> |
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294 | Adjustable screen font selection |
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295 | <DD> |
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296 | Font size can now be selected from a menu. Convenient, as well as |
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297 | perhaps improving on utility for folks with visual disabilities. |
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298 | The customization discussion in expgui_cfg.html |
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299 | now tells how to do override the default families & relative sizes. |
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300 | (9/2001, 1.46) |
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301 | |
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302 | <DT> |
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303 | Add Marquardt damping, LeBail damping to GUI |
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304 | <DD> |
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305 | These parameters are on "LS Controls" pane, along with |
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306 | the convergence parameter. The <a HREF="expgui1.html">documentation for this |
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307 | pane</A> |
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308 | has also been expanded |
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309 | to better explain what these options do. (7/2001, 1.44) |
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310 | |
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311 | <DT> |
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312 | Fixed background points (BKGEDIT) |
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313 | <DD> |
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314 | Fits a Chebeshev polynomial to a set of fixed points input by a user. |
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315 | If need be (not recommended, though) the background points |
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316 | can be input to GSAS as fixed background values. (7/2001, 1.44) |
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317 | <DT> |
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318 | "doc-less" install |
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319 | <DD> |
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320 | Allow doc web pages to be read from www.ncnr.nist.gov, if not present on |
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321 | local system (6/2001, 1.43) |
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322 | |
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323 | <DT> |
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324 | Load archived files (Unix only) |
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325 | <DD> |
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326 | A convenient way to load archived versions of the .EXP file has been |
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327 | added to the EXPNAM command (4/2001, 1.42). |
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328 | |
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329 | <DT> |
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330 | Sort atoms to be added |
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331 | <DD> |
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332 | A convenient way to sort the atom list (4/2001, 1.42). |
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333 | |
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334 | <DT> |
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335 | WWW links |
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336 | <DD> |
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337 | Implemented context-sensitive help that brings up web pages |
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338 | from local storage. (10/2000, 1.38) |
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339 | |
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340 | <DT> |
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341 | Error reporting |
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342 | <DD> |
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343 | When an invalid entry is specified, (for example 1..0 is typed, instead |
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344 | of 1.0) EXPGUI ignores the entry and (now) it is also displayed in red, to |
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345 | flag the error. This only happens for entries on the main panes. For |
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346 | entries on modal dialogs (where there a "done" or "keep" button), these |
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347 | errors will be reported only when the button is pressed. (10/2000, 1.38) |
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348 | |
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349 | <DT> |
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350 | Import Atoms/Import Phase |
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351 | <DD> |
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352 | A CIF import routine is now available. (10/2000, 1.38) |
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353 | |
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354 | <DT> |
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355 | "Non-shell" version of EXPGUI |
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356 | <DD> |
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357 | EXPGUI has two functions, 1) to act as a "shell" that calls the |
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358 | various GSAS programs, and 2) to edit the .EXP file. For use with |
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359 | MacGSAS (and possibly the standard Win-95 GSAS shell), it is possible |
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360 | to turn off the "shell" features -- by calling EXPGUI with the argument |
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361 | -noshell or /noshell or by setting environment variable EXPGUI_NOSHELL to 1. |
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362 | This mode has not yet been tested. (10/2000, 1.36) |
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363 | |
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364 | <DT> |
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365 | NIST accessibility requirement |
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366 | <DD> |
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367 | NIST requires that all images in WWW pages have an ALT= tag included. |
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368 | This has been done on all the documentation HTML pages, despite the |
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369 | fact that (in this case) it adds no new content for anyone. |
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370 | |
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371 | <DT> |
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372 | Change space group/Import from file |
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373 | <DD> |
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374 | A mechanism where one can specify a new space group, cell, |
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375 | and reinput all atoms for the phase (to get site syms correct). One can |
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376 | keep the old atoms for the phase or replace them. It is possible |
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377 | to do this manually or with a file import capability. |
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378 | At present the only file type accepted is |
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379 | the .CEL format from PowderCell. New format filters can be "dropped" in |
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380 | place. (8/2000, 1.33) |
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381 | |
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382 | <DT> |
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383 | Import Atoms/Import Phase |
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384 | <DD> |
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385 | This appears on the add atoms & add phase dialogs and draws on the above. |
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386 | (8/2000, 1.33) |
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387 | |
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388 | <DT> |
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389 | Transform Atoms |
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390 | <DD> |
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391 | There is now a "xform atom(s)" button on the phase pane that |
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392 | can be used to transform coordinates, |
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393 | globally set the occupancy & Uiso and switch atoms between |
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394 | iso/aniso and erase selected groups of atoms |
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395 | (8/2000, 1.31) |
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396 | |
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397 | <DT> |
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398 | Delete phases |
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399 | <DD> |
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400 | Work around -- change phase flags on the histogram page (appears when 2+ phases |
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401 | present). |
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402 | (8/2000, 1.31) |
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403 | |
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404 | <DT> |
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405 | Spherical Harmonic (ODF) Preferred Orientation |
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406 | <DD> |
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407 | done |
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408 | (7/2000, 1.29) |
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409 | |
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410 | <DT> |
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411 | Define background types |
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412 | <DD> |
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413 | The pull-down background selection menu now shows the names of the |
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414 | background functions (7/2000, 1.29) |
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415 | |
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416 | |
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417 | </DL> |
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418 | <hr> |
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419 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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420 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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421 | </TH><TH><A Href="revlog.html">Full change log</A> |
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422 | </TH></TR></TABLE> |
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423 | <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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424 | <br> |
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425 | $Revision: 555 $ $Date: 2009-12-04 23:08:08 +0000 (Fri, 04 Dec 2009) $ |
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426 | </blockquote> |
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427 | </body> |
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428 | </html> |
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