run_shelx
Execute SHELX crystallography programs on supplied instruction and reflection files, returning program output, exit codes, and generated result files for structure solution and refinement.
Instructions
Run a SHELX console program on supplied input files and return its output.
Args:
program: one of shelxs, shelxl, shelxt, shelxc, shelxd, shelxe, ciftab.
ins: full text of the .ins instruction file.
hkl: optional text of the .hkl reflection file (needed for refinement).
basename: base file name (no extension) used for inputs/outputs.
workdir: directory to run in; a throw-away temp dir is used when omitted.
timeout: seconds before the run is aborted.
return_output: include the produced .res/.lst/.cif content in the reply.
Returns the program output, return code, and (if requested) the generated files.
Input Schema
| Name | Required | Description | Default |
|---|---|---|---|
| hkl | No | ||
| ins | Yes | ||
| program | Yes | ||
| timeout | No | ||
| workdir | No | ||
| basename | No | shelx_job | |
| return_output | No |
Output Schema
| Name | Required | Description | Default |
|---|---|---|---|
| result | Yes |