Dear Arka Chakraborty, such a task is best done with shell tools. Assuming you have a template input file shelxc.inp with a line "DCSA 0.98", you can create the new ones with
#> for i in $(seq -w 90 99); do
dsca=$(echo "scale = 3; $i / 100" | bc);
sed "s/DSCA 0.98/DSCA $dsca/" shelxc.inp > shelxc_${i}.inp;
done
and run shelxc with
for i in shelxc_*.inp; do
shelxc ${i%.inp} < $i | tee ${i%.inp}.log
done
and shelxd with
for i in shelxc_*_fa.ins; do
shelxd ${i%.ins}
done
If you have access to several machines, you can wrap the last,
time-consuming step into a shell script that changes into your working
directory to start shelxd. Then you can add the script to ssh in order
to remotely execute shelxd.
I did not explicitly test the scripts, but except for typos which should
be easy to correct, they should work.
Regards,
Tim
On 07/28/2014 01:10 PM, Arka Chakraborty wrote:
> Dear CCPers,
>
> I am running multiple runs of shelx c d e for a RIP dataset. Does anyone
> happen to have a script for doing 100s of runs varying the DSCA parameter
> for downscaling the 'after' dataset?. It will be of great help to me if you
> could kindly share it.
> Also if you have past experience solving structures with RIP in low
> symmetry sg, eg. P1211 at ~2.9 ang resolution (according to I/sigmaI =1.9
> in the highest shell, CC half around 0.85) and would kindly share it that
> will be great.
>
> Thanks a lot,
>
> Best Regards,
>
> Arka Chakraborty
>
--
Dr Tim Gruene
Institut fuer anorganische Chemie
Tammannstr. 4
D-37077 Goettingen
GPG Key ID = A46BEE1A
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