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order_parameter

Compute F3 or F4 water order parameters to distinguish hydrate, liquid, and ice phases in clathrate-hydrate systems.

Instructions

Compute the F3 or F4 water order parameter for a clathrate-hydrate system.

F4 ~ 0.7-0.95 = hydrate, ~0 = liquid, ~ -0.4 = ice Ih. F3 <= 0.04 = hydrate-like.

Input Schema

TableJSON Schema
NameRequiredDescriptionDefault
boxNoPeriodic box in nm: 3 (orthorhombic), 6 (lx,ly,lz,xy,xz,yz), or 9 (GROMACS). If omitted, read from get_symmetry.
kindNo'f4' (torsional) or 'f3' (three-body angular).f4
selectionNoSelection of the water system.all
object_nameNoObject whose box to use (defaults to the selection's object).

Output Schema

TableJSON Schema
NameRequiredDescriptionDefault

No arguments

Behavior3/5

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

With no annotations, the description carries the full burden of behavioral disclosure. It adds valuable output interpretation data (thresholds for hydrate, liquid, ice), but it does not mention prerequisites like 'requires a selected water system' or how the box parameter is used beyond schema details. This leaves some transparency gaps.

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

Conciseness5/5

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

The description is two short sentences: the first states the tool's primary action, the second gives interpretative thresholds. Every word is purposeful, with no repetition or fluff. Structure is front-loaded and immediately clear.

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 is moderately complex with several parameters, but the schema is rich and an output schema exists, so the description need not explain return values. The thresholds provide essential context for interpreting results. Slight gap is lack of explicit guidance on when to choose F3 vs F4, but the interpretation values imply this, making the description fairly complete.

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?

The input schema has 100% coverage for all four parameters, so the schema already explains them. The description does not add further parameter-level meaning; it focuses on output interpretation instead. This matches the baseline of 3.

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

Purpose5/5

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

The description clearly states the tool computes 'F3 or F4 water order parameter for a clathrate-hydrate system', specifying the exact operation and object. This distinguishes it from sibling tools that focus on other measurements, as no other tool calculates order parameters.

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 context by specifying the target system (clathrate hydrate) and the meaning of F3/F4 thresholds, which implies when it should be used. However, it does not explicitly state alternative tools or exclusions, so it falls short of a 5.

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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