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.

Run structure solution (default SHELXS direct methods; use shelxt for dual-space).

Requires an .ins file set up for solution (TITL, CELL, ZERR, LATT, SYMM, SFAC, UNIT, plus a solution-specific instruction such as TREF or FMAP, and HKLF/END) and the corresponding .hkl data.

Run least-squares structure refinement with SHELXL (or CGLS via shelxt).

Requires a complete .ins file (with L.S. / CGLS and HKLF instructions) and the .hkl reflection data. Returns the .lst summary and refined .res model.

List every SHELXL instruction the server knows about (alphabetical).

Return the SHELXL instruction signature and full description for name.

Example: command_help("ANIS") or command_help("L.S.").

Search SHELXL instructions by keyword across names and descriptions.

List the keywords (.ins cards, command-line options, or stdin keywords) for a SHELX solution program.

Unlike list_commands (which covers SHELXL refinement), this covers the programs that find or phase a structure: shelxs (direct methods), shelxd (dual-space small molecules), shelxd_mm (macromolecular substructure solution), shelxt (intrinsic phasing command-line switches), shelxc (SAD/MAD data-preparation stdin keywords) and shelxe (phasing command-line options).

Args: program: one of shelxs, shelxd, shelxd_mm, shelxt, shelxc, shelxe.

Returns the sorted keyword list, or a message if the program is unsupported.

Return the signature and description for one SHELX solution keyword.

Covers shelxs / shelxd / shelxd_mm .ins cards (e.g. TREF, FIND, SHEL, DSUL), shelxt command-line switches (e.g. -a, -d, -L), shelxc stdin keywords (e.g. SAD, CELL, SPAG) and shelxe command-line options (e.g. -aN). Use list_solution_keywords first to discover valid names.

Args: program: one of shelxs, shelxd, shelxd_mm, shelxt, shelxc, shelxe. keyword: the instruction card, switch or option name (e.g. TREF, -a, SAD).

Returns the signature and full description, or a not-found message.

Check an .ins file for the SHELXL header cards required before HKLF/END.

Reports which mandatory cards (TITL, CELL, ZERR, LATT, SYMM, SFAC, UNIT, HKLF, END) are present, plus a few common mistakes.

Summarise refinement metrics from SHELXL .lst and/or .res text.

Returns R1, wR2, GooF (S), max shift/esd, atom count and any warning lines.

Summarise a SHELXT structure-solution run from .lxt and/or .res text.

SHELXT writes its console summary to name.lxt and its solution(s) to name_a.res, name_b.res, ... Pass the listing text as lxt and a solution model as res. Returns the R1, alpha (phase error), assigned space group, Flack x parameter and atom count of the reported solution.

Report which SHELX directory is configured and which programs are available.