output angles

celinem

Hi,

I am trying to export specific angles/bond distances from a sequential refinement using the macros from:

http://topas.dur.ac.uk/topaswiki/doku.php?id=get_distance.

It works fine for the distances.
However, I am unable to extract several angles. When calling the macro several times in the same file, I get the same output value for all the angles, even by using different variables names.

Any clue about the origin of the problem?

Thanks!
Céline

johnsoevans

I've got a feeling that there might have been a bug in some v5's around this, but don't remember the details and when it was corrected. If you search the forum for "lksbath" username then go back to 2015 you get some info and a workaround?

celinem

I have checked this post already. As stated there, the distance output does not update properly in the inp file, but an external output works fine.
The problem is with the angles output which does not update neither in the inp nor in an external output, except when a single angle value is asked.

johnsoevans

If you're willing to send me the INP and data so I can just run it I'll take a look.

celinem

Attached the inp + data file to run with. I tried to clean up the file, I hope there is not to much irrelevant information in it.
As you will see I try to output two angles and get the same value in the output file.
Thanks!

johnsoevans

I had a quick look but the file is too complex to be able to look at quickly. I can't run it without data, it contains some non-standard macros, etc. I did some quick simplifications but it still crashed.

celinem

Ok. I am very sorry I did something wrong.
Here is the cleaned-up file and the datafile (Of course refinement is completely wrong as I removed a lot of parameters.)

johnsoevans

I get the same problem as you. Sorry. Hopefully somebody else can help......

alancoelho

Hi celinem

Can you e-mail me simplified INP and data files please and I will have a look.

cheers
alan

Just noticed that the data and INP files have been provided; ignore message above

alancoelho

The problem is in the Get_Angle macro:

CHANGE FROM:

macro Get_Angle(sites, c, ang_calc)
{
#m_ifarg c ""
#m_unique_not_refine c
#m_endif
sites_geometry s3
load site_to_restrain { sites }
prm c = Sites_Geometry_Angle(s3); : ang_calc
}

TO:

macro Get_Angle(sites, c, ang_calc)
{
#m_ifarg c ""
#m_unique_not_refine c
#m_endif
sites_geometry c
load site_to_restrain { sites }
prm = Sites_Geometry_Angle(c); : ang_calc
}

cheers
alan

johnsoevans

mea culpa! :-)
I've updated the wiki page to remove the error. Sorry all.

celinem

Thanks to both of you.
It works fine!

Céline