1 | <html> |
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3 | <META NAME="Author" CONTENT="Brian H. Toby"> |
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4 | <title>EXPGUI</title> |
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5 | <meta name="keywords" content="crystallography, Rietveld, diffraction, |
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6 | GSAS, EXPGUI"> |
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16 | |
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17 | <? |
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18 | include("/var/www/include/navigation.inc"); |
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19 | include("/var/www/include/utility.inc"); |
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20 | ?> |
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21 | <blockquote><font face="arial, helvetica, sans-serif"> |
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22 | |
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23 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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24 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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25 | </TH><TH><A Href="expgui4.html">Next page</A> |
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26 | </TH><TH><A Href="expgui2.html">Previous page</A> |
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27 | </TH></TR></TABLE><BR CLEAR=ALL> |
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28 | |
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29 | <center><h1> |
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30 | <HR noshade width="75%" size="2" align="center"> |
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31 | EXPGUI, part 3 |
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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 | <h3>A.3 Histogram pane</h3> |
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35 | <DL><DL> |
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36 | The histogram pane is used to edit background |
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37 | and diffractometer constants for a histogram, as well as |
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38 | set damping and refinement flags for these parameters. |
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39 | <P> |
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40 | If |
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41 | <A href="expgui.html#multiplehistogram"> |
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42 | "Multiple Histogram Selection" mode</A> is set to "All", |
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43 | this pane is disabled. For other settings of this mode, |
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44 | groups of histograms can be selected and modified |
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45 | collectively. |
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46 | <P> |
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47 | If the EXPTOOL program |
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48 | <A href="expgui.html#installation">(see the installation instructions)</A> |
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49 | is installed, a button for adding histograms will |
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50 | appear on the bottom right on this pane, as seen below. If the |
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51 | program is not properly installed, no errors occur, but the button |
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52 | does not appear. |
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53 | <P> |
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54 | Note that the order that histograms appear in this |
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55 | pane is determined by the <a href="expguic.html#sorthist">"Sort histograms by"</a> option in |
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56 | the Options Menu. |
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57 | </DL></DL> |
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58 | <img SRC="3.gif" align=TEXTTOP alt="EXPGUI Screen snapshot"> |
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59 | <P> |
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60 | <DL><DL> |
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61 | If there is more than one phase present in the refinement, |
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62 | an extra box appears at the top of the pane to allow phase flags |
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63 | to be selected. This allows a phase to be used in some histograms |
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64 | but not in others. It also offers a simple way to effectively "delete" a |
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65 | phase by removing it from all histograms. Be sure to rerun POWPREF after |
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66 | changing the phase flags. |
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67 | </DL></DL> |
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68 | <img SRC="3a.gif" align=TEXTTOP alt="EXPGUI Screen snapshot"> |
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69 | <br clear=all> |
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70 | <P> |
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71 | <DL><DL> |
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72 | The pane appears slightly differently when |
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73 | <A href="expgui.html#multiplehistogram"> |
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74 | "Multiple Histogram Selection" mode</A> is set to a single histogram type. |
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75 | In this case diffractometer constants are edited in separate windows (see |
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76 | <a href="#EditParm">Global Editing of Parameters</a>, below). |
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77 | <P> |
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78 | </DL></DL> |
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79 | <img SRC="3c.gif" align=TEXTTOP alt="EXPGUI Screen snapshot"> |
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80 | <br clear=all> |
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81 | |
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82 | <a name="EditBackground"></a> |
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83 | <h3>A.3.1 Editing background</h3> |
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84 | <DL><DL> |
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85 | <img SRC="3b1.gif" align=TEXTOP alt="EXPGUI Screen snapshot"> |
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86 | When the button labeled "Edit Background", (or "Globally Edit Background" |
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87 | or in the case where <A href="expgui.html#multiplehistogram"> |
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88 | "Multiple Histogram Selection" mode</A> is set to a single histogram type) |
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89 | is pressed, a window such as the one |
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90 | to the left is displayed. In the case where background coefficients |
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91 | are being edited for more than one histogram |
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92 | (<A href="expgui.html#multiplehistogram"> |
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93 | "Multiple Histogram Selection" mode</A> must be |
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94 | set to a single histogram type) the entry boxes will appear blank |
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95 | and only those terms that are filled in will be changed when the "Set" |
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96 | button is pressed. |
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97 | This option is mostly useful when changing the background function or the |
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98 | number of terms for several histograms at a single time. |
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99 | Note that no changes are made until the "Set" |
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100 | button is pressed. |
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101 | <P> |
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102 | <IMG SRC="new.gif" HEIGHT=13 WIDTH=36 alt="New!"> |
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103 | The "Fit Background Graphically" button is displayed only when a single |
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104 | histogram is selected for background editing. When this button is |
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105 | pressed, the <A HREF="liveplot.html#bkgedit">BKGEDIT</A> program is |
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106 | called to fit a background function to user-input fixed background points. |
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107 | See the <A HREF="liveplot.html#bkgedit">BKGEDIT documentation</A> for more |
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108 | information. |
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109 | |
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110 | <br clear=all> |
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111 | </DL></DL> |
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112 | |
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113 | <a name="EditParm"></a> |
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114 | <h3>A.3.2 Global Editing of Parameters</h3> |
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115 | <DL><DL> |
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116 | <img SRC="3d.gif" align=LEFT alt="EXPGUI Screen snapshot"> |
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117 | The dialog to the left shows how |
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118 | a diffractometer constant can be |
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119 | edited for more than one histogram |
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120 | (<A href="expgui.html#multiplehistogram"> |
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121 | "Multiple Histogram Selection" mode</A> must be |
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122 | set to a single histogram type). |
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123 | This menu is also used to globally set the |
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124 | <A href="expgui4.html">Phase Fraction</A>. |
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125 | <br clear=all> |
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126 | |
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127 | </DL></DL> |
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128 | |
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129 | <a name="AddHist"></a> |
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130 | <h3>A.3.3 Entering New Diffractograms</h3> |
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131 | <DL><DL> |
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132 | <img SRC="3e.gif" align=RIGHT alt="EXPGUI Screen snapshot"> |
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133 | Pressing the "Add New Histogram" button creates the dialog |
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134 | to the left. This can be used to select diffraction data to be used |
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135 | in the refinement, or if the "dummy histogram" boxed is selected, |
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136 | a set of diffraction data can be simulated. |
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137 | <P> |
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138 | In the case where diffraction data will be input, |
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139 | a data file and an instrument parameter file must be |
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140 | selected using the "Select File" buttons. The limit for reflection |
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141 | generation (maximum energy or two-theta, or minimum d-space or TOF) |
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142 | must be entered, as well as the units. |
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143 | If more than one bank is defined, either in the data file or in the |
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144 | instrument parameter file, the bank must be selected as well. |
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145 | Note that the data range can be edited at a later time using the |
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146 | <a href="excledt.html">EXCLEDT</a> utility. |
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147 | <P> |
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148 | To view a plot of a data file, so that the range of the data |
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149 | may be viewed, the RAWPLOT program may be invoked using the "Run RAWPLOT" |
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150 | button. Note that EXPGUI cannot communicate the names |
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151 | of the data and instrument parameter files to RAWPLOT, so they must be |
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152 | reentered. |
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153 | <P> |
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154 | <br clear=all> |
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155 | <img SRC="3e1.gif" align=RIGHT alt="EXPGUI Screen snapshot"> |
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156 | When the dummy histogram option is selected, diffraction data can |
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157 | be simulated based a set of experimental constants |
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158 | described in an instrument parameter file. |
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159 | Note that most of these instrumental parameters, |
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160 | such as wavelength or DIFC can be edited on this pane or |
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161 | on the <A HREF="expgui5.html">profile</A> pane |
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162 | (the simulated pattern is also affected by constants on the |
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163 | <A HREF="expgui4.html">scaling</A> pane.) |
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164 | The 2-theta/energy/TOF |
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165 | range to be used for the computation, as well as the step size, |
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166 | must be entered before pressing the "Add" button. |
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167 | Note that once the histogram is added, this range and step size |
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168 | cannot be edited within EXPGUI at present. However, |
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169 | EXPEDT can be used to change these values. |
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170 | <br clear=all> |
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171 | <P> |
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172 | <a name="AddHistErr"></a> |
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173 | <img SRC="3e2.gif" align=LEFT alt="EXPGUI Screen snapshot"> |
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174 | If errors are detected in the input, an error message is displayed |
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175 | detailing where the errors are found. Otherwise, the EXPTOOL program is run |
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176 | and the output is optionally displayed |
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177 | (See <a href="expguic.html#exptoolout">Show EXPTOOL output</a>). |
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178 | </DL></DL> |
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179 | <br clear=all> |
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180 | <P> |
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181 | <h3>A.3.4 Editing the Data Range & Excluded Regions</h3> |
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182 | <DL><DL> |
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183 | The button at the bottom of the pane, labeled |
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184 | "Set Data Limits & Excluded Regions" invokes |
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185 | the <a href="excledt.html">EXCLEDT</a> utility, which is used to |
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186 | modify the lower and upper data limits and can be used to add or delete |
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187 | excluded regions. |
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188 | </DL></DL> |
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189 | |
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190 | <h3>A.3.5 Setting Histogram Flags</h3> |
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191 | <DL><DL> |
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192 | <img SRC="3f.gif" align=RIGHT alt="EXPGUI Screen snapshot"> |
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193 | The button at the bottom of the pane, labeled "Set Histogram Use Flags" invokes |
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194 | a menu where the "Use"/"Do not use" flag for powder histogram can be set. |
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195 | When this flag is turned off, the histogram is ignored for |
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196 | subsequent computations, effectively removing from the experiment. |
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197 | <P> |
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198 | When these "Use" flags are changed, it is necessary to run POWPREF, |
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199 | to propogate the changes. After the "Save" button is pressed, a prompt such |
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200 | as the example below, is generated to run POWPREF. Note that GENLES may |
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201 | fail if POWPREF is not run after changing these flags. |
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202 | <br clear=all> |
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203 | <P> |
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204 | <img SRC="3g.gif" align=TEXTTOP alt="EXPGUI Screen snapshot"> |
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205 | <br clear=all> |
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206 | </DL></DL> |
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207 | <hr> |
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208 | <TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT> |
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209 | <TR><TH><A Href="expgui.html">EXPGUI top</A> |
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210 | </TH><TH><A Href="expgui4.html">Next page</A> |
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211 | </TH><TH><A Href="expgui2.html">Previous page</A> |
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212 | </TH></TR></TABLE> |
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213 | |
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214 | <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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215 | <br> |
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216 | $Revision: 507 $ $Date: 2009-12-04 23:07:19 +0000 (Fri, 04 Dec 2009) $ |
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217 | </blockquote> |
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218 | </body> |
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219 | </html> |
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