breogan
Hello,
Is there any command to get the error of every unn parameter?
I know that it can be defined one parameter for each ADP and each atom and then something like: Out(u11C1, "\t%11.5f", "\t%11.5f") (for the u11 of the C1 atom) would give me the value and its erro.
However I was looking for something which could work for any atom, something like: Out(Get(current_atom), u11)
but to get to the error.
Cheers,
Breogan
alancoelho
atom_out can be used to get at all atoms, see Out_CIF_ADPs for example.
To get at a particular unn parameter, for site O2 say, then use the following:
prm = Get(Find_Child(Get(site_recs), O2), u11); : 0.25604`_0.00122
To output the u11 then from within a str:
out SOME_FILE
Out(Get(Find_Child(Get(site_recs), O2), u11), " u11 and error for O2 %.9g", " %.9g")
SOME_FILE will then contain:
u11 and error for O2 0.256044808 0.00121912753
It works in Version 5 as that's where the above came from.
cheers
alan