Fourier map append positions of maxima

confalon

Dear all,
I am a new user of Topas 7.11, thus I would like to ask you some info about the Fourier map.
1) Is it possible to calculate just a maximum number of maxima (let’s say 10)?
2) Is it possible to append to the output file a list of maxima with the distances from the other atoms and other maxima?
3) Is it possible on the graphical Fourier map to automatically select from the list one of the maxima to be highlighted on the graphical Fourier map?

Thank you in advance for your help

johnsoevans

I don't have a very helpful answer. The Fourier map features in topas aren't as well developed as in single crystal packages (or at least not as far as I know), so I don't think a lot of what you want to do is easy. I also haven't used it much in anger.

From you message I guess you know about the "Temporary Output" window in the map viewer (the text icon). This lists the various eaks.

1. If you click on the "cloud" icon then you can change the "N to pick" to just select the top peaks. If you toggle the "with symmetry" it lists the top 8 peaks with symmetry equivalents either included or not included.

2. The only way I know is to copy the peaks to the INP file and calculate distances there.

There are some other threads on exporting Fourier maps to other software for visualisation. The most recent I know about is the macro on the wiki by Lynne McCusker: http://topas.dur.ac.uk/topaswiki/doku.php?id=fourier_maps&s[]=lynne

alancoelho

The maxima can only be determined graphically using the GUI. Doing so in the INP file is something I will put on the future todo list.

>1) Is it possible to calculate just a maximum number of maxima (let’s say 10)?

As John has said, use the dialog in the GUI and "N to pick"

>3) Is it possible on the graphical Fourier map to
>automatically select from the list one of the
>maxima to be highlighted on the graphical Fourier map

Yes. Open the Temporary Window and then select atoms; the selected atoms are then displayed in Z-matrix format. Select two atoms and the distance is displayed. Select three atoms and the angle is additionally displayed.