source: tutorials/tutorial1/nickel2.html @ 1147

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1<html>
2<head>
3   <title>EXPGUI Tutorial #2</title>
4</head>
5
6<style>
7A:link {text-decoration:none}
8A:vlink {text-decoration:none}
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11<BODY BGCOLOR="#FFFFFF"
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15<?
16   include("/var/www/include/navigation.inc");
17   include("/var/www/include/utility.inc");
18?>
19<blockquote>
20
21<CENTER>
22<H1>GSAS Nickel example using EXPGUI (part 2)</H1>
23</CENTER>
24<H1>
252. Add a phase to the Experiment
26</H1>
27
28
29The next step is to define a phase. EXPGUI will [now] only allow
30access to the Phase pane until a phase has been added with at least
31one atom.
32Switch to the Phase pane, and press the "Add Phase" button.
33Enter the appropriate information in the
34"add new phase" window and press the Add button.
35<img src="addph1.gif">
36<BR>
37<img src="addph2.gif" ALIGN=LEFT>
38Since a common source of errors is to improperly format
39the space group for GSAS, the generated operators are shown
40in a window.
41These should be checked.
42If you press Redo, you are given a chance to correct
43the space group.
44 
45<BR clear=left><P>
46<img src="addph3.gif" ALIGN=LEFT>
47Since the operators above are correct,
48press the Continue button and the
49phase is added and the output created from adding the
50phase is shown in a window. Press OK to continue.
51Press the "1" button that has just been added to
52the Phase pane to display the phase you have just entered.
53
54<BR clear=left><P>
55<a name="phasepane">
56<img src="addph4.gif">
57</a>
58<BR clear=left>
59<P><BR>(.EXP Snapshot at this point:
60<A HREF="ftp://ftp.ncnr.nist.gov/pub/cryst/gsas/tutorials/nickel2.exp">
61nickel2.exp
62</A>)
63<P>
64 While the GSAS tutorial adds an atom to the phase later, in EXPGUI this
65is done now.
66<img src="addatom1.gif" align=right>
67If there were more than one phase, we would Select a phase by pressing the "1" button in the upper left.
68Then add an atom to the model by pressing the "Add New Atom" button
69in the lower right side of the Phase pane
70After entering the atom type, the
71coordinates added, and changing the Uiso value to match the example,
72press "Add" to add the atom to the .EXP file.
73<BR clear=left><P>
74<img src="addatom2.gif" align=left>
75A box then optionally appears, as shown to the left, to show the results when the atom is read into EXPTOOL.
76<BR clear=left><P>
77<img src="addatom3.gif">
78<BR clear=left>
79Note that the atom now appears on the phase page. Also note that the cell
80will not be refined, since the "Refine Cell" checkbutton in the upper right
81is not checked. Nor are any atomic parameters being refined, since X V and F
82do not appear in the ref./damp column.
83<BR clear=left>
84<HR>
85Previous Step: <A HREF="nickel1.html">
86Create a GSAS Experiment File</A>
87<BR>
88Next step: <A HREF="nickel3.html">
89Add data (histograms) to the Experiment</A>
90
91<HR>
92</blockquote>
93<font size=-1><? lastmod(); ?> </font>
94<BR>$Revision: 1147 $ $Date: 2011-07-06 15:59:49 +0000 (Wed, 06 Jul 2011) $
95</body>
96</html>
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