| command | comment |
|---|---|
| any read ia/final.y | Read first datafile |
| Note two lattices: a and b. Two orientation matrices a and b. In this dataset b is interfering to a. | |
| forbid overlapsum | single(=non-overlapping)reflections only |
| msa 0.02 | correct sigma |
| sigma 2.5 | set WEAK and NEGATIVE flag |
| reject 5.0 | reject bad intensities |
| hklf4batch expnr | batch number per experiment |
| cosines on | include direction cosines |
| hklf4 | write reflections. Create shelx.par |
| hklclose | end of hklf4 file |
| Now the creation of the hklf5 file | |
| allow overlap | single and overlapping reflections |
| omitsum on | If single available, use it |
| hklf5batch 1 2 | set batch number 1 for lattice a and 2 for lattice b |
| hklf5 | write reflections. |
| read ib/final.y | read second datafile |
| Note two lattices: b and a. two orientation matrices b and a. In this dataset a is interfering to b. | |
| msa 0.02 | same corrections |
| sigma 2.5 | |
| reject 5 | |
| forbid overlapsum | overlapsum reflections already in file |
| hklf5batch 2 1 | set batch number 2 for lattice b and 1 for lattice a |
| coscell 2 | direction cosines relative to lattice a because crystal description is based on lattice a |
| hklf5 | write reflections. |
| hklclose | done |
| exit | finished |