source: trunk/doc/expguierr.html @ 316

Last change on this file since 316 was 316, checked in by toby, 11 years ago

# on 2000/10/12 21:15:58, toby did:
A listing of informational, warning & error messages
  • Property rcs:author set to toby
  • Property rcs:date set to 2000/10/12 21:15:58
  • Property rcs:rev set to 1.1
  • Property rcs:state set to Exp
  • Property svn:keywords set to Author Date Revision Id
File size: 7.7 KB
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1<html>
2<head>
3   <META NAME="Author" CONTENT="Brian H. Toby">
4   <title>EXPGUI Messages</title>
5</head>
6<BODY BGCOLOR="#FFFFFF">
7
8<A HREF=http://www.ncnr.nist.gov>
9<IMG SRC="http://www.ncnr.nist.gov/images/ncnrtrans.gif" 
10alt="Link to NIST Center for Neutron Research home page"
11ALIGN=RIGHT></A>
12<A HREF=http://www.nist.gov>
13<IMG SRC="http://www.ncnr.nist.gov/images/webidblue_2lineright.gif" 
14alt="Link to National Institute of Standards & Technology home page"
15ALIGN=LEFT></A>
16<CENTER>
17<A Href="http://www.ncnr.nist.gov/programs/crystallography/software/tclpkgs.html">
18<IMG SRC="tcltklogo100.gif" 
19alt="Link to Tcl/Tk information">
20</CENTER></A>
21<hr>
22
23<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
24<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
25</TH></TR></TABLE><BR CLEAR=ALL>
26
27<center><h1>
28EXPGUI Dialogs, Warnings and Error Messages
29</h1></center>
30This page contains additional information about various warning
31and error screens that may occur in EXPGUI as well as descriptions
32for a number of utility functions.
33
34<a name="Overwrite"></a>
35<h3>File has been modified...</h3> 
36<DL><DL>
37This message occurs when EXPGUI detects that the experiment file has
38been changed by another program. (EXPGUI only tracks the file
39modification date, so that the file could have been opened for writing,
40but no actual changes were made.) This can be normal behavior -- for example
41after a refinement cycle has been run,
42or this can signal a problem, such as two people
43or sessions trying to edit the same .EXP file.
44This warning is made because a choice must be made: to keep the version
45currently displayed in EXPGUI, or to use the new version
46written by the other program.
47On UNIX, this message can be avoided by setting the
48<a href="expguic.html#Autoupdate">Autoupdate EXP</a> flag
49to "on" causes .EXP files to be loaded automatically after GSAS
50programs are run, eliminating most occurances where this message is
51displayed, but with the disadvantage that a bad refinement run can not
52be reversed easily.
53<UL>
54<LI>
55If you choose to keep the
56currently displayed version and make changes and then save the file, either
57by using the File/Save menu option or by running a GSAS program,
58the new version just written will be lost. This can be useful to discard the
59results of a refinement that has gone awry but in other cases can be a setback.
60<LI>
61If you opt to load the new .EXP file, by pressing "Load new",
62the version currently displayed in
63the EXPGUI window will be lost. This is normally what you will want to do,
64but if you unsure, you can select "Continue with old", use File/Save As to
65save the version in EXPGUI and then use "EXPNAM" to load the new version,
66so they can be compared.
67</UL>
68If unsaved changes have been made to the experiment file in EXPGUI, and
69the file us changed by an external program, the message "you have made
70changes to this version" is added and a third button,
71"Save edited version", is shown. Under this circumstance, the usual action,
72pressing "Load new" could result in desired changes being lost. Pressing
73"Save edited version" results brings you to the File/"Save as" menu,
74where the modified version of the experiment file in EXPGUI can be
75saved under a new name.
76<br clear=all>
77</DL></DL>
78
79<br clear=all>
80<a name="Inputtitle"></a>
81<h3>Input a value for the title</h3> 
82<DL><DL>
83A dialog with "Enter a value for the title for experiment..."  appears
84when a new experiment is created. Note that this title can be edited
85later on the
86<a href="expgui1.html">Least Squares Control Page</a>.
87</DL></DL>
88
89<br clear=all>
90<a name="ConvertUnix"></a>
91<h3>Unix File Conversions</h3> 
92<DL><DL>
93In UNIX, GSAS data, experiment and instrument parameter files are expected to
94have a format with exactly 80 characters per line and no line
95separators (no carriage returns or linefeeds). Files in this format
96are called "Direct Access". Normal UNIX files may have any number
97of characters per line and every line is terminated by a line feed character.
98These files are called "sequential".
99EXPGUI uses the convention that all uppercase is used for Direct Access files
100while all lowercase is used for sequential files.
101<P>
102The Unix File Conversion menu is used to convert sequential files to
103direct access for use in GSAS or to convert direct access files to
104sequential, for use in standard UNIX programs, such as editors or e-mail.
105</DL></DL>
106
107<br clear=all>
108<a name="ConvertWin"></a>
109<h3>Windows File Conversions</h3> 
110<DL><DL>
111In Windows, GSAS data, experiment and instrument parameter files are
112expected to have a format with exactly 80 characters per line followed
113by a carriage returns and a linefeed (82 characters total per line).
114Files in this format can be read in "Direct Access" mode. The Convert menu
115in windows can be used to convert files into this format (it can also
116convert UNIX direct access files correctly). The original version of the
117file is retained and renamed.
118<P>
119</DL></DL>
120
121<br clear=all>
122<a name="Composition"></a>
123<h3>Compute Composition</h3> 
124<DL><DL>
125The composition box shows the unit cell and asymmetric unit composition
126for all phases in a material. Site multiplicities and occupancies are
127taken into account.
128</DL></DL>
129
130<br clear=all>
131<a name="ExportMSI"></a>
132<h3>Export coordinates in MSI .xtl format</h3> 
133<DL><DL>
134The Export/exp2xtl routine writes a .xtl file, as is used in Insight-II and
135Cerius2 (Molecular Simulations, Inc.). Note that spacegroups are not named
136exactly the same in the two programs and the origin may need to be specified
137as "origin 2", for spacegroups where the center of symmetry is not at the
138origin. It is up to the user to get things right.
139</DL></DL>
140
141<br clear=all>
142<a name="DeleteHistoryRecords"></a>
143<h3>Delete History Records</h3> 
144<DL><DL>
145Every time a GSAS program (including EXPGUI) is run, an entry is added to
146the "history records" in the .EXP file. After 999 entries have been written,
147no more can be added to the file. Further, reading large numbers of history
148records can slow the GSAS programs
149(this is less of a problem on faster computers). For these reasons, it may be
150a good idea to prune the older history records from the file. If more than 100
151history records are found in an experiment file, EXPGUI suggests that the
152older history entries be deleted. Alternately the File/EraseHistory command
153can be used to invoke the this option.
154<P>
155On the dialog the number of history records to be retained is specified.
156Also, after records have been deleted, the remaining records can be renumbered
157starting with 1, so that the 999 record limit is not reached.
158</DL></DL>
159
160<br clear=all>
161<a name="AbandonAtomConstraints"></a>
162<h3>Abandoning Constraint Editing</h3> 
163<DL><DL>
164If the "Cancel Changes" button is pressed when
165a profile or atom contraint is being edited or created, a message saying
166"Do you want to lose any changes made to this constraint?" is displayed, even
167if no changes have been made to the constraint. Changes are recorded only when the
168"Save" button is pressed.
169</DL></DL>
170
171<br clear=all>
172<a name="ChooseCIF"></a>
173<h3>Choose CIF Block</h3> 
174<DL><DL>
175When coordinates/cell parameters are read from a CIF, all blocks in the file
176are read. If more than block containing coordinates is found, a message
177saying "More than one block in CIF contains coordinates. Select the block to use."
178One must then select one of these blocks from the list of blocks.
179The blocks with coordinates are listed, both numbered and with the
180block (data_) name. The "CIF Browser"
181button can be pressed to view the data names and their values for each block.
182</DL></DL>
183
184<br clear=all>
185<a name=""></a>
186<h3></h3> 
187<DL><DL>
188</DL></DL>
189
190<hr>
191<TABLE BORDER BGCOLOR="#FFFF40" ALIGN=RIGHT>
192<TR><TH><A  Href="expgui.html">EXPGUI top</A> 
193</TH></TR></TABLE>
194
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>)
196<br>
197$Revision: 316 $ $Date: 2009-12-04 23:04:01 +0000 (Fri, 04 Dec 2009) $
198</body>
199</html>
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