GSAS: lessen the tedium: batch file control of the refinement :(Create a Batch File to follow your desired command sequence)
In early stage of refinement, a “cycle” of refinement involves:
- Set bond restraint weight
- Enable only X-ray data
- refine framework metal atoms
- refine interstitial atoms
- Enable only Neutron data
- refine light oxygen atoms
- refine constrained UISO
Batch files can be made more complicated with respect to logging what is happening
expedt model < batchjob\bondr1.txt
echo step 1 bond weight > autolog.txt
expedt model < batchjob\xrayonly.txt
echo step 2 XRAYS ONLY >> autolog.txt
expedt model < batchjob\ref_fhm.txt
echo step 3 completed >> autolog.txt
expedt model < batchjob\ref_flm.txt
echo step 4 completed >> autolog.txt
expedt model < batchjob\neuonly.txt
echo step 5 NEUTRON ONLY >> autolog.txt
expedt model < batchjob\refoxy.txt
echo step 6 completed >> autolog.txt
expedt model < batchjob\refuiso.txt
echo step 7 completed >> autolog.txt