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 Messages</title> |
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5 | </head> |
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6 | <BODY BGCOLOR="#FFFFFF"> |
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7 | |
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20 | </CENTER></A> |
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21 | <hr> |
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22 | |
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23 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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24 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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25 | </TH></TR></TABLE><BR CLEAR=ALL> |
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26 | |
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27 | <center><h1> |
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28 | EXPGUI Dialogs, Warnings and Error Messages |
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29 | </h1></center> |
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30 | This page contains additional information about various warning |
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31 | and error screens that may occur in EXPGUI as well as descriptions |
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32 | for a number of utility functions. |
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33 | |
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34 | <a name="Overwrite"></a> |
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35 | <h3>File has been modified...</h3> |
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36 | <DL><DL> |
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37 | This message occurs when EXPGUI detects that the experiment file has |
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38 | been changed by another program. (EXPGUI only tracks the file |
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39 | modification date, so that the file could have been opened for writing, |
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40 | but no actual changes were made.) This can be normal behavior -- for example |
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41 | after a refinement cycle has been run, |
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42 | or this can signal a problem, such as two people |
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43 | or sessions trying to edit the same .EXP file. |
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44 | This warning is made because a choice must be made: to keep the version |
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45 | currently displayed in EXPGUI, or to use the new version |
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46 | written by the other program. |
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47 | On UNIX, this message can be avoided by setting the |
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48 | <a href="expguic.html#Autoupdate">Autoupdate EXP</a> flag |
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49 | to "on" causes .EXP files to be loaded automatically after GSAS |
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50 | programs are run, eliminating most occurances where this message is |
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51 | displayed, but with the disadvantage that a bad refinement run can not |
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52 | be reversed easily. |
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53 | <UL> |
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54 | <LI> |
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55 | If you choose to keep the |
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56 | currently displayed version and make changes and then save the file, either |
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57 | by using the File/Save menu option or by running a GSAS program, |
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58 | the new version just written will be lost. This can be useful to discard the |
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59 | results of a refinement that has gone awry but in other cases can be a setback. |
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60 | <LI> |
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61 | If you opt to load the new .EXP file, by pressing "Load new", |
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62 | the version currently displayed in |
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63 | the EXPGUI window will be lost. This is normally what you will want to do, |
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64 | but if you unsure, you can select "Continue with old", use File/Save As to |
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65 | save the version in EXPGUI and then use "EXPNAM" to load the new version, |
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66 | so they can be compared. |
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67 | </UL> |
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68 | If unsaved changes have been made to the experiment file in EXPGUI, and |
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69 | the file us changed by an external program, the message "you have made |
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70 | changes to this version" is added and a third button, |
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71 | "Save edited version", is shown. Under this circumstance, the usual action, |
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72 | pressing "Load new" could result in desired changes being lost. Pressing |
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73 | "Save edited version" results brings you to the File/"Save as" menu, |
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74 | where the modified version of the experiment file in EXPGUI can be |
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75 | saved under a new name. |
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76 | <br clear=all> |
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77 | </DL></DL> |
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78 | |
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79 | <br clear=all> |
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80 | <a name="Inputtitle"></a> |
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81 | <h3>Input a value for the title</h3> |
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82 | <DL><DL> |
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83 | A dialog with "Enter a value for the title for experiment..." appears |
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84 | when a new experiment is created. Note that this title can be edited |
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85 | later on the |
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86 | <a href="expgui1.html">Least Squares Control Page</a>. |
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87 | </DL></DL> |
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88 | |
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89 | <br clear=all> |
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90 | <a name="ConvertUnix"></a> |
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91 | <h3>Unix File Conversions</h3> |
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92 | <DL><DL> |
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93 | In UNIX, GSAS data, experiment and instrument parameter files are expected to |
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94 | have a format with exactly 80 characters per line and no line |
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95 | separators (no carriage returns or linefeeds). Files in this format |
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96 | are called "Direct Access". Normal UNIX files may have any number |
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97 | of characters per line and every line is terminated by a line feed character. |
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98 | These files are called "sequential". |
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99 | EXPGUI uses the convention that all uppercase is used for Direct Access files |
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100 | while all lowercase is used for sequential files. |
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101 | <P> |
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102 | The Unix File Conversion menu is used to convert sequential files to |
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103 | direct access for use in GSAS or to convert direct access files to |
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104 | sequential, for use in standard UNIX programs, such as editors or e-mail. |
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105 | </DL></DL> |
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106 | |
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107 | <br clear=all> |
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108 | <a name="ConvertWin"></a> |
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109 | <h3>Windows File Conversions</h3> |
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110 | <DL><DL> |
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111 | In Windows, GSAS data, experiment and instrument parameter files are |
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112 | expected to have a format with exactly 80 characters per line followed |
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113 | by a carriage returns and a linefeed (82 characters total per line). |
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114 | Files in this format can be read in "Direct Access" mode. The Convert menu |
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115 | in windows can be used to convert files into this format (it can also |
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116 | convert UNIX direct access files correctly). The original version of the |
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117 | file is retained and renamed. |
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118 | <P> |
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119 | </DL></DL> |
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120 | |
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121 | <br clear=all> |
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122 | <a name="Composition"></a> |
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123 | <h3>Compute Composition</h3> |
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124 | <DL><DL> |
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125 | The composition box shows the unit cell and asymmetric unit composition |
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126 | for all phases in a material. Site multiplicities and occupancies are |
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127 | taken into account. |
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128 | </DL></DL> |
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129 | |
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130 | <br clear=all> |
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131 | <a name="ExportMSI"></a> |
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132 | <h3>Export coordinates in MSI .xtl format</h3> |
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133 | <DL><DL> |
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134 | The Export/exp2xtl routine writes a .xtl file, as is used in Insight-II and |
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135 | Cerius2 (Molecular Simulations, Inc.). Note that spacegroups are not named |
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136 | exactly the same in the two programs and the origin may need to be specified |
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137 | as "origin 2", for spacegroups where the center of symmetry is not at the |
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138 | origin. It is up to the user to get things right. |
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139 | </DL></DL> |
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140 | |
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141 | <br clear=all> |
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142 | <a name="DeleteHistoryRecords"></a> |
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143 | <h3>Delete History Records</h3> |
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144 | <DL><DL> |
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145 | Every time a GSAS program (including EXPGUI) is run, an entry is added to |
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146 | the "history records" in the .EXP file. After 999 entries have been written, |
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147 | no more can be added to the file. Further, reading large numbers of history |
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148 | records can slow the GSAS programs |
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149 | (this is less of a problem on faster computers). For these reasons, it may be |
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150 | a good idea to prune the older history records from the file. If more than 100 |
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151 | history records are found in an experiment file, EXPGUI suggests that the |
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152 | older history entries be deleted. Alternately the File/EraseHistory command |
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153 | can be used to invoke the this option. |
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154 | <P> |
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155 | On the dialog the number of history records to be retained is specified. |
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156 | Also, after records have been deleted, the remaining records can be renumbered |
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157 | starting with 1, so that the 999 record limit is not reached. |
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158 | </DL></DL> |
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159 | |
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160 | <br clear=all> |
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161 | <a name="AbandonAtomConstraints"></a> |
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162 | <h3>Abandoning Constraint Editing</h3> |
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163 | <DL><DL> |
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164 | If the "Cancel Changes" button is pressed when |
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165 | a profile or atom contraint is being edited or created, a message saying |
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166 | "Do you want to lose any changes made to this constraint?" is displayed, even |
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167 | if no changes have been made to the constraint. Changes are recorded only when the |
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168 | "Save" button is pressed. |
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169 | </DL></DL> |
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170 | |
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171 | <br clear=all> |
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172 | <a name="ChooseCIF"></a> |
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173 | <h3>Choose CIF Block</h3> |
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174 | <DL><DL> |
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175 | When coordinates/cell parameters are read from a CIF, all blocks in the file |
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176 | are read. If more than block containing coordinates is found, a message |
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177 | saying "More than one block in CIF contains coordinates. Select the block to use." |
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178 | One must then select one of these blocks from the list of blocks. |
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179 | The blocks with coordinates are listed, both numbered and with the |
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180 | block (data_) name. The "CIF Browser" |
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181 | button can be pressed to view the data names and their values for each block. |
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182 | </DL></DL> |
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183 | |
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184 | <br clear=all> |
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185 | <a name=""></a> |
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186 | <h3></h3> |
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187 | <DL><DL> |
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188 | </DL></DL> |
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189 | |
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190 | <hr> |
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191 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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192 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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193 | </TH></TR></TABLE> |
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194 | |
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195 | <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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196 | <br> |
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197 | $Revision: 316 $ $Date: 2009-12-04 23:04:01 +0000 (Fri, 04 Dec 2009) $ |
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198 | </body> |
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199 | </html> |
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