GSAS: lessen the tedium: batch file control of the refinement :(Create a Batch File to follow your desired command sequence)

• File titled: refine.bat

• 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

genles model

echo step 3 completed >> autolog.txt

expedt model < batchjob\ref_flm.txt

genles model

echo step 4 completed >> autolog.txt

expedt model < batchjob\neuonly.txt

echo step 5 NEUTRON ONLY >> autolog.txt

expedt model < batchjob\refoxy.txt

genles model

echo step 6 completed >> autolog.txt

expedt model < batchjob\refuiso.txt

genles model

echo step 7 completed >> autolog.txt

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