The following run-through shows how to import a WinFIT DAT peak listing file into Crysfire. However, extra example tutorials for importing data into Crysfire are:
- Inputting a list of peaks / observations into Crysfire
- Importing an XFIT Peak Listing into Crysfire and creating a CDT file (Winfit, Philips and Bruker files can also be imported into Crysfire)
A comment from Robin Shirley about filenames and descriptive text
From: Robin Shirley [R.Shirley@surrey.ac.uk] Organization: Psychology Dept, Surrey Univ. U.K. To: Lachlan Cranswick [l.m.d.cranswick@dl.ac.uk] Date: Mon, 22 Jul 2002 18:43:55 GMT Incidentally, in this context, could you please emphasise in your tutorials the importance of spending the few seconds that it takes to give each new dataset a well-chosen name and some helpful brief descriptive text in its description field, seeing that whatever is used there will remain the default throughout the rest of the analysis? Careful dataset naming really is important for keeping track of progress in any serious study that can involve several dataset variants, and such distinctive names have been assumed throughout Crysfire as the basis of its data organisation. Users shouldn't rely just on having kept each problem separate within its own data directory (folder). While that's important, it's *not* sufficient, because (a) doing that only identifies the directory, not the files within it, and (b) as the study progresses, it's likely that several datasets and dataset variants will be required, for example after recalibration, applying estimated Z2theta or specimen-displacement corrections, rescaling, etc. These will all need to be kept in the same directory so that, for example, their trial cells can easily be loaded and examined (LC, M1, etc), but if they aren't given different names (and preferably also different description fields - see below) then complete confusion will quickly result. Since the description field gets appended to every summary-file solution line, an important opportunity is lost if its contents can't act as an aide memoire of the characteristics of the particular dataset or dataset variant that was used for that trial solution. This becomes particularly relevant when datasets are merged and/or rescaling/unscaling is used, as was discussed above and as is increasingly likely to happen in response to the new volume estimates and rescaling prompts in CF2002. I'm already regretting that I short-sightedly left it far too easy in WF2crys and XF2crys for users to default to an undistinctive and meaningless dataset name like Crys.cdt (I've noticed that you are yourself a frequent offender in this regard!), and I may well look at ways to prevent this in the next revisions of those programs. As things stand, it's too easy for a moment's impatience on the part of the user at this basic choice point to handicap all subsequent work on that sample with a basically null name (and description) - I really should have had the foresight to protect users from this pitfall. (A bit of a rant, perhaps, but I do think the point needs making.) With best wishes Robin
From (in this case) the C:\crysfire\examples\15peak directory, run Crysfire.
Then type IM to go into the IMport area; followed by WF to import a Winfit file, type in the filename (default is winfit.dat), then answer the questions such as the value of the wavelength. When prompted, load the newly created Crysfire CDT file using the LO command. Crysfire will warn that with less than 20 peaks, not all the indexing programs will run - though it does advise the EP Pattern Extension command is available.
Be wary that if you are low on DOS RAM - the last few peaks may not get imported into the CDT file. Check this out after running the importing routine.
