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stge4code
by stge4code

solve

Run structure solution on SHELX .ins and .hkl files using direct methods (SHELXS) or dual-space (shelxt) to determine crystallographic structures from diffraction data.

Instructions

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.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
hklNo
insYes
programNoshelxs
timeoutNo
basenameNosolve

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault
resultYes
Behavior2/5

Does the description disclose side effects, auth requirements, rate limits, or destructive behavior?

No annotations are provided, so the description carries the full burden of behavioral disclosure. It states the tool runs a structure solution and requires specific setup files, but does not disclose what happens on failure (e.g., what if shelxs fails and shelxt fallback is needed), timeouts, whether it modifies files, or what results may be produced. The program parameter and defaults are mentioned implicitly but behavior during execution is not disclosed.

Agents need to know what a tool does to the world before calling it. Descriptions should go beyond structured annotations to explain consequences.

Conciseness4/5

Is the description appropriately sized, front-loaded, and free of redundancy?

The description is compact and front-loaded with the core purpose in the first sentence. The second sentence adds the prerequisite file setup details in a structured list-like format. There is minimal waste. It could potentially be shorter, but the prerequisite detail is valuable for correct usage.

Shorter descriptions cost fewer tokens and are easier for agents to parse. Every sentence should earn its place.

Completeness4/5

Given the tool's complexity, does the description cover enough for an agent to succeed on first attempt?

The tool has an output schema (which reduces the need to explain return values) and the description covers the key prerequisites and method selection. The complexity is moderate (crystallographic structure solution with multiple program options), and the description addresses the main usage concerns. Minor gaps exist in clarifying program parameter values and error/failure behavior, but the core completion is adequate.

Complex tools with many parameters or behaviors need more documentation. Simple tools need less. This dimension scales expectations accordingly.

Parameters3/5

Does the description clarify parameter syntax, constraints, interactions, or defaults beyond what the schema provides?

Schema description coverage is 0%, so the description must compensate. It explains what the .ins and .hkl files are and their content requirements, which adds meaning beyond the bare schema. However, it doesn't clarify the 'program' (beyond mentioning shelxs/shelxt as solution methods), 'timeout', or 'basename' parameters. The description adds value for the two file parameters but leaves three parameters undocumented.

Input schemas describe structure but not intent. Descriptions should explain non-obvious parameter relationships and valid value ranges.

Purpose4/5

Does the description clearly state what the tool does and how it differs from similar tools?

The description clearly identifies the action ('Run structure solution') with a specific resource (the structure solution step of crystallographic data processing). It names the default method (SHELXS direct methods) and the alternative (shelxt for dual-space), which helps distinguish capabilities. However, it doesn't explicitly distinguish itself from the sibling 'refine' tool beyond the implied context, though the difference is reasonably clear from context.

Agents choose between tools based on descriptions. A clear purpose with a specific verb and resource helps agents select the right tool.

Usage Guidelines4/5

Does the description explain when to use this tool, when not to, or what alternatives exist?

The description provides clear prerequisites: an .ins file set up for solution with specific required instructions (TITL, CELL, ZERR, LATT, SYMM, SFAC, UNIT, plus TREF/FMAP and HKLF/END) and corresponding .hkl data. It also explains when to use shelxt vs shelxs (default vs dual-space). It doesn't explicitly name alternative tools or state 'when not to use', but the prerequisite specification is substantial practical guidance.

Agents often have multiple tools that could apply. Explicit usage guidance like "use X instead of Y when Z" prevents misuse.

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