@cyanheads/protein-mcp-server 0.4.2 → 0.5.0
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/AGENTS.md +1 -1
- package/CLAUDE.md +1 -1
- package/README.md +4 -3
- package/changelog/0.5.x/0.5.0.md +19 -0
- package/dist/mcp-server/tools/definitions/_schemas.d.ts +25 -7
- package/dist/mcp-server/tools/definitions/_schemas.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/_schemas.js +42 -40
- package/dist/mcp-server/tools/definitions/_schemas.js.map +1 -1
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.d.ts +9 -4
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.js +15 -5
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/compare-structures.tool.d.ts +5 -0
- package/dist/mcp-server/tools/definitions/compare-structures.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/compare-structures.tool.js +53 -7
- package/dist/mcp-server/tools/definitions/compare-structures.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/search-structures.tool.d.ts +5 -11
- package/dist/mcp-server/tools/definitions/search-structures.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/search-structures.tool.js +16 -4
- package/dist/mcp-server/tools/definitions/search-structures.tool.js.map +1 -1
- package/dist/services/rcsb/rcsb-service.d.ts.map +1 -1
- package/dist/services/rcsb/rcsb-service.js +12 -8
- package/dist/services/rcsb/rcsb-service.js.map +1 -1
- package/dist/services/rcsb/types.d.ts +10 -3
- package/dist/services/rcsb/types.d.ts.map +1 -1
- package/package.json +1 -1
- package/server.json +3 -3
package/AGENTS.md
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@@ -1,7 +1,7 @@
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# Developer Protocol
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**Server:** protein-mcp-server
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**Version:** 0.
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**Version:** 0.5.0
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**Framework:** [@cyanheads/mcp-ts-core](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) `^0.11.5`
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**Engines:** Bun ≥1.3.0, Node ≥24.0.0
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**MCP SDK:** `@modelcontextprotocol/sdk` ^1.30.0
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package/CLAUDE.md
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# Developer Protocol
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**Server:** protein-mcp-server
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**Version:** 0.
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**Version:** 0.5.0
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**Framework:** [@cyanheads/mcp-ts-core](https://www.npmjs.com/package/@cyanheads/mcp-ts-core) `^0.11.5`
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**Engines:** Bun ≥1.3.0, Node ≥24.0.0
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**MCP SDK:** `@modelcontextprotocol/sdk` ^1.30.0
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package/README.md
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<div align="center">
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[](./CHANGELOG.md) [](./LICENSE) [](https://github.com/users/cyanheads/packages/container/package/protein-mcp-server) [](https://modelcontextprotocol.io/) [](https://www.npmjs.com/package/@cyanheads/protein-mcp-server) [](https://www.typescriptlang.org/) [](https://bun.sh/)
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</div>
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@@ -48,7 +48,7 @@ Federated search across experimental (PDB) and predicted (computed-model) struct
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- Free-text, protein-sequence (triggers an mmseqs2 similarity search), and organism / method / resolution filters
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- `content_type` scopes the search to `experimental`, `predicted`, or `all` — the default `all` is a genuine union of both universes, so computed models appear alongside PDB entries
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- Every hit names its `source`; experimental hits are enriched with title, method, resolution, and organism, while computed models carry the UniProt accession parsed from their ID
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- Optional `facets` return a method / organism / release-year breakdown alongside the hits at no extra call, each reporting how many matches carry no value for that dimension
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- Optional `facets` return a method / organism / release-year breakdown alongside the hits at no extra call, each reporting how many matches carry no value for that dimension; each dimension may be listed once
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- Chain hit IDs straight into `protein_get_structure`
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---
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@@ -96,6 +96,7 @@ Structural alignment of multiple structures (up to the configured `PROTEIN_MAX_C
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- Methods: `tm-align`, `fatcat-rigid`, `fatcat-flexible`
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- `reference: first` aligns every structure to the first; `reference: all_pairs` computes the full pairwise matrix
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- Optional per-structure `chain` restricts the alignment to a single chain
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- A structure repeated in `structures[]` is compared once — the repeat would only add a self-alignment and a mirrored pair, which the resume mechanism cannot tell apart from the original
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- Each pair is an independent async job, fanned out with a concurrency cap and per-pair partial success — a pair still computing when the budget elapses returns `status: computing` with its job `uuid`, and a failed pair degrades its row without sinking the others
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- Re-call with a matching `{ a, b, uuid }` entry in `resume[]` (copied from a prior response's `pairs[]`) to poll a computing pair's job instead of resubmitting
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- Returns TM-score, RMSD, and aligned-residue count per pair, plus `modeledResidues` and `coverage` — each a `[a, b]` tuple, with coverage a 0–100 percentage of that structure's own modeled-residue count
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Profile the PDB into distributions and trends over an optional scoping query — backed by RCSB's server-side facet engine (one call, compact buckets, no row pull).
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- Group by `method`, `organism`, `polymer_type`, `resolution`, `release_year`, or `molecular_weight`
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- One `group_by` dimension for a breakdown, or two for a cross-tab (the first nests the second)
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- One `group_by` dimension for a breakdown, or two distinct dimensions for a cross-tab (the first nests the second); a repeated dimension is rejected
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- `interval` sets the bin width for value histograms or the period for date histograms (`year` / `month` / `quarter`)
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- Scope with a free-text `query`, `organism`, `method`, or `max_resolution`; `content_type` selects the structure universe
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- `bucket_limit` caps buckets per dimension; truncation is flagged in the response
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---
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summary: "protein_analyze_collection's nested facet child is now a single optional field instead of an array, and all three collection/comparison tools reject duplicate or ambiguous inputs with typed errors."
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breaking: true
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---
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# 0.5.0 — 2026-08-16
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## Changed
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- **`protein_analyze_collection` facet output**: a bucket's nested cross-tab is now a single optional `child` object, replacing the `children[]` array that was always at most one element ([#28](https://github.com/cyanheads/protein-mcp-server/issues/28)). Breaking change to the tool's output schema.
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- **`child` projection**: an empty `child` (empty `buckets[]`) is now emitted when the requested cross-tab dimension carries no upstream facet, so `child` present means a cross-tab was requested and `buckets: []` means it aggregated to nothing — previously both cases omitted `child` ([#31](https://github.com/cyanheads/protein-mcp-server/issues/31)).
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- **`protein_search_structures` facet output**: switched to a flat facet schema, dropping the nested-child field the tool could never populate ([#34](https://github.com/cyanheads/protein-mcp-server/issues/34)). Breaking change to the tool's output schema.
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## Fixed
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- **`protein_analyze_collection`**: `group_by` now rejects a repeated dimension with a new `duplicate_dimension` error instead of silently deduping the cross-tab request ([#30](https://github.com/cyanheads/protein-mcp-server/issues/30)).
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- **`protein_search_structures`**: `facets` now rejects a repeated dimension with the same `duplicate_dimension` error instead of returning the breakdown twice ([#35](https://github.com/cyanheads/protein-mcp-server/issues/35)).
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- **`protein_compare_structures`**: repeated structures in `structures[]` are now de-duplicated before pairing, with a new `no_distinct_pair` error when fewer than two distinct structures remain — previously two pairs generated from a duplicate collapsed onto one resume key and one job's UUID was applied to both ([#33](https://github.com/cyanheads/protein-mcp-server/issues/33)).
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- **`protein_compare_structures` `pairKey`**: now case-folds only the entry-ID portion of a structure label and preserves the chain suffix's case, since mmCIF `label_asym_id` is case-sensitive and chains `A` and `a` are different chains.
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* breakdown and a `content_type` scope — `protein_analyze_collection` and
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* `protein_search_structures`. Facet nesting is bounded to two levels (a
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* dimension's buckets may each carry one child dimension), matching the deepest
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* cross-tab the facet engine produces
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*
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* cross-tab the facet engine produces; the flat variant drops the child position
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* for the tool that requests single-dimension breakdowns only. Every dimension
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* position also reports its coverage gap, so buckets that sum to less than the
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* stated total say so.
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* @module mcp-server/tools/definitions/_schemas
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*/
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import { z } from '@cyanheads/mcp-ts-core';
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predicted: "computational"[];
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all: ("computational" | "experimental")[];
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};
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/**
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/**
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* A facet dimension whose buckets are flat — the shape for a tool that requests
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* single-dimension breakdowns only, so no bucket can ever carry a cross-tab.
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*/
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export declare const flatFacetDimensionSchema: z.ZodObject<{
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dimension: z.ZodString;
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buckets: z.ZodArray<z.ZodObject<{
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label: z.ZodString;
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count: z.ZodNumber;
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rangeFrom: z.ZodOptional<z.ZodNumber>;
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rangeTo: z.ZodOptional<z.ZodNumber>;
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}, z.core.$strip>>;
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truncated: z.ZodOptional<z.ZodBoolean>;
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missingValueCount: z.ZodNumber;
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}, z.core.$strip>;
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/** A facet dimension whose buckets may each carry one nested cross-tab dimension. */
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export declare const facetDimensionSchema: z.ZodObject<{
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dimension: z.ZodString;
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truncated: z.ZodOptional<z.ZodBoolean>;
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missingValueCount: z.ZodNumber;
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buckets: z.ZodArray<z.ZodObject<{
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label: z.ZodString;
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count: z.ZodNumber;
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rangeFrom: z.ZodOptional<z.ZodNumber>;
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rangeTo: z.ZodOptional<z.ZodNumber>;
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-
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child: z.ZodOptional<z.ZodObject<{
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dimension: z.ZodString;
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buckets: z.ZodArray<z.ZodObject<{
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label: z.ZodString;
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}, z.core.$strip>>;
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truncated: z.ZodOptional<z.ZodBoolean>;
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missingValueCount: z.ZodNumber;
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}, z.core.$strip
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}, z.core.$strip>>;
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}, z.core.$strip>>;
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truncated: z.ZodOptional<z.ZodBoolean>;
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missingValueCount: z.ZodNumber;
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}, z.core.$strip>;
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export type FacetDimensionOutput = z.infer<typeof facetDimensionSchema>;
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export type FlatFacetDimensionOutput = z.infer<typeof flatFacetDimensionSchema>;
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/**
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* Project a domain {@link FacetDimension} to the output shape, capping buckets.
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* `total` is the population the buckets describe — the response total for a
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{"version":3,"file":"_schemas.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/_schemas.ts"],"names":[],"mappings":"AAAA
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{"version":3,"file":"_schemas.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/_schemas.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;GAUG;AAEH,OAAO,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAC3C,OAAO,KAAK,EAAe,cAAc,EAAE,MAAM,0BAA0B,CAAC;AAE5E;;;;;GAKG;AACH,eAAO,MAAM,mBAAmB;;;;CAIuC,CAAC;AAkDxE;;;GAGG;AACH,eAAO,MAAM,wBAAwB;;;;;;;;;;iBAgBwB,CAAC;AAE9D,qFAAqF;AACrF,eAAO,MAAM,oBAAoB;;;;;;;;;;;;;;;;;;;;;iBAI0D,CAAC;AAE5F,MAAM,MAAM,oBAAoB,GAAG,CAAC,CAAC,KAAK,CAAC,OAAO,oBAAoB,CAAC,CAAC;AAExE,MAAM,MAAM,wBAAwB,GAAG,CAAC,CAAC,KAAK,CAAC,OAAO,wBAAwB,CAAC,CAAC;AAgChF;;;;GAIG;AACH,wBAAgB,aAAa,CAC3B,KAAK,EAAE,cAAc,EACrB,GAAG,EAAE,MAAM,EACX,KAAK,EAAE,MAAM,GACZ,oBAAoB,CAwBtB;AA0CD,iFAAiF;AACjF,wBAAgB,YAAY,CAAC,MAAM,EAAE,oBAAoB,EAAE,GAAG,MAAM,EAAE,CAoBrE;AAuDD;;;;;;;GAOG;AACH,wBAAgB,eAAe,CAAC,MAAM,EAAE,oBAAoB,EAAE,EAAE,KAAK,EAAE,MAAM,GAAG,MAAM,EAAE,CAcvF;AAED,sFAAsF;AACtF,eAAO,MAAM,iBAAiB;;;;;iBAWmD,CAAC;AAElF,MAAM,MAAM,iBAAiB,GAAG,CAAC,CAAC,KAAK,CAAC,OAAO,iBAAiB,CAAC,CAAC;AAElE,gGAAgG;AAChG,wBAAgB,iBAAiB,CAAC,YAAY,EAAE,iBAAiB,EAAE,GAAG,MAAM,EAAE,CAM7E"}
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* dimension's buckets may each carry one child dimension), matching the deepest
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* cross-tab the facet engine produces
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*
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* cross-tab the facet engine produces; the flat variant drops the child position
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* for the tool that requests single-dimension breakdowns only. Every dimension
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* position also reports its coverage gap, so buckets that sum to less than the
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* stated total say so.
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* @module mcp-server/tools/definitions/_schemas
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*/
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})
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.describe('A nested cross-tab dimension within a parent bucket.');
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/** A top-level facet bucket, optionally carrying a nested cross-tab dimension. */
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const bucketSchema =
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count: z.number().describe('Number of entries in the bucket.'),
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rangeFrom: z
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.number()
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.optional()
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.describe('Inclusive lower bound of a numeric histogram bin (= label). Present only for numeric facets (resolution, molecular_weight); absent for term/period facets.'),
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rangeTo: z
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.describe('Exclusive upper bound of a numeric histogram bin (rangeFrom + bin interval), so the bin covers [rangeFrom, rangeTo). Present only for numeric facets.'),
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children: z
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.array(childDimensionSchema)
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const bucketSchema = leafBucketSchema
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.extend({
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child: childDimensionSchema
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.optional()
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.describe('Nested dimension breakdown for cross-
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.describe('Nested dimension breakdown for a cross-tab. Present whenever a second dimension was requested — with an empty bucket list when nothing in this bucket carries a value for it — so its absence means no cross-tab was asked for. At most one: a bucket is never cross-tabbed by more than one dimension.'),
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/**
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/**
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*/
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export const flatFacetDimensionSchema = z
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.object({
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dimension: z
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.string()
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.describe('Friendly dimension name (e.g. method, organism, release_year).'),
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buckets: z.array(
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buckets: z.array(leafBucketSchema).describe('Aggregation buckets, count-descending for terms.'),
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truncated: z
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.boolean()
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.describe('Matches in scope that carry no value for this attribute, so they count toward the response total but fall in no bucket (e.g. computed models have no experimental method; solution-NMR entries have no diffraction resolution). Independent of truncation — measured before the bucket cap is applied. 0 means no shortfall was detectable: a multi-valued attribute such as organism can place one match in several buckets, which offsets the shortfall rather than adding to it.'),
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.describe('A facet dimension and its aggregation buckets.');
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/** A facet dimension whose buckets may each carry one nested cross-tab dimension. */
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export const facetDimensionSchema = flatFacetDimensionSchema
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.extend({
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buckets: z.array(bucketSchema).describe('Aggregation buckets, count-descending for terms.'),
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})
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.describe('A facet dimension and its aggregation buckets, each optionally cross-tabbed.');
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/** Copy the numeric-histogram range onto an output bucket when present. */
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function withRange(b) {
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label: b.label,
|
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count: b.count,
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...withRange(b),
|
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-
...(b.
|
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+
...(b.child
|
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|
? {
|
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|
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dimension:
|
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-
buckets:
|
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+
child: {
|
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dimension: b.child.dimension,
|
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|
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buckets: b.child.buckets
|
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.slice(0, cap)
|
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|
.map((cb) => ({ label: cb.label, count: cb.count, ...withRange(cb) })),
|
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...(
|
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|
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missingValueCount: missingValueCount(
|
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|
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}
|
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|
+
...(b.child.buckets.length > cap ? { truncated: true } : {}),
|
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|
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missingValueCount: missingValueCount(b.child.buckets, b.count),
|
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|
+
},
|
|
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|
}
|
|
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136
|
: {}),
|
|
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137
|
})),
|
|
@@ -180,12 +180,13 @@ export function renderFacets(facets) {
|
|
|
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|
}
|
|
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181
|
for (const b of f.buckets) {
|
|
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182
|
lines.push(`- ${renderBucket(b)}`);
|
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|
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|
|
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|
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|
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|
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|
|
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|
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|
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|
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|
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|
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|
|
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|
+
const c = b.child;
|
|
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|
+
if (!c)
|
|
185
|
+
continue;
|
|
186
|
+
const inner = c.buckets.length === 0
|
|
187
|
+
? EMPTY_CHILD_DIMENSION_TEXT
|
|
188
|
+
: c.buckets.map(renderBucket).join(', ');
|
|
189
|
+
lines.push(` - ${c.dimension} → ${inner}${dimensionFlags(c)}`);
|
|
189
190
|
}
|
|
190
191
|
}
|
|
191
192
|
return lines;
|
|
@@ -221,13 +222,14 @@ function coveragePositions(facets, total) {
|
|
|
221
222
|
});
|
|
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223
|
const children = new Map();
|
|
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|
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|
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|
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|
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|
|
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|
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const c = b.child;
|
|
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|
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if (!c)
|
|
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|
+
continue;
|
|
228
|
+
const acc = children.get(c.dimension) ?? { missing: 0, scope: 0, bucketCount: 0 };
|
|
229
|
+
acc.missing += c.missingValueCount;
|
|
230
|
+
acc.scope += b.count;
|
|
231
|
+
acc.bucketCount += c.buckets.length;
|
|
232
|
+
children.set(c.dimension, acc);
|
|
231
233
|
}
|
|
232
234
|
for (const [dimension, acc] of children)
|
|
233
235
|
positions.push({ dimension, ...acc });
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"_schemas.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/_schemas.ts"],"names":[],"mappings":"AAAA
|
|
1
|
+
{"version":3,"file":"_schemas.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/_schemas.ts"],"names":[],"mappings":"AAAA;;;;;;;;;;GAUG;AAEH,OAAO,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AAG3C;;;;;GAKG;AACH,MAAM,CAAC,MAAM,mBAAmB,GAAG;IACjC,YAAY,EAAE,CAAC,cAAc,CAAC;IAC9B,SAAS,EAAE,CAAC,eAAe,CAAC;IAC5B,GAAG,EAAE,CAAC,cAAc,EAAE,eAAe,CAAC;CAC+B,CAAC;AAExE,kCAAkC;AAClC,MAAM,gBAAgB,GAAG,CAAC;KACvB,MAAM,CAAC;IACN,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wDAAwD,CAAC;IACpF,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,kCAAkC,CAAC;IAC9D,SAAS,EAAE,CAAC;SACT,MAAM,EAAE;SACR,QAAQ,EAAE;SACV,QAAQ,CACP,4JAA4J,CAC7J;IACH,OAAO,EAAE,CAAC;SACP,MAAM,EAAE;SACR,QAAQ,EAAE;SACV,QAAQ,CACP,uJAAuJ,CACxJ;CACJ,CAAC;KACD,QAAQ,CAAC,yDAAyD,CAAC,CAAC;AAEvE,kEAAkE;AAClE,MAAM,oBAAoB,GAAG,CAAC;KAC3B,MAAM,CAAC;IACN,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wBAAwB,CAAC;IACxD,OAAO,EAAE,CAAC,CAAC,KAAK,CAAC,gBAAgB,CAAC,CAAC,QAAQ,CAAC,0CAA0C,CAAC;IACvF,SAAS,EAAE,CAAC;SACT,OAAO,EAAE;SACT,QAAQ,EAAE;SACV,QAAQ,CAAC,iFAAiF,CAAC;IAC9F,iBAAiB,EAAE,CAAC;SACjB,MAAM,EAAE;SACR,QAAQ,CACP,kLAAkL,CACnL;CACJ,CAAC;KACD,QAAQ,CAAC,sDAAsD,CAAC,CAAC;AAEpE,kFAAkF;AAClF,MAAM,YAAY,GAAG,gBAAgB;KAClC,MAAM,CAAC;IACN,KAAK,EAAE,oBAAoB;SACxB,QAAQ,EAAE;SACV,QAAQ,CACP,ySAAyS,CAC1S;CACJ,CAAC;KACD,QAAQ,CAAC,gFAAgF,CAAC,CAAC;AAE9F;;;GAGG;AACH,MAAM,CAAC,MAAM,wBAAwB,GAAG,CAAC;KACtC,MAAM,CAAC;IACN,SAAS,EAAE,CAAC;SACT,MAAM,EAAE;SACR,QAAQ,CAAC,gEAAgE,CAAC;IAC7E,OAAO,EAAE,CAAC,CAAC,KAAK,CAAC,gBAAgB,CAAC,CAAC,QAAQ,CAAC,kDAAkD,CAAC;IAC/F,SAAS,EAAE,CAAC;SACT,OAAO,EAAE;SACT,QAAQ,EAAE;SACV,QAAQ,CAAC,kEAAkE,CAAC;IAC/E,iBAAiB,EAAE,CAAC;SACjB,MAAM,EAAE;SACR,QAAQ,CACP,qdAAqd,CACtd;CACJ,CAAC;KACD,QAAQ,CAAC,gDAAgD,CAAC,CAAC;AAE9D,qFAAqF;AACrF,MAAM,CAAC,MAAM,oBAAoB,GAAG,wBAAwB;KACzD,MAAM,CAAC;IACN,OAAO,EAAE,CAAC,CAAC,KAAK,CAAC,YAAY,CAAC,CAAC,QAAQ,CAAC,kDAAkD,CAAC;CAC5F,CAAC;KACD,QAAQ,CAAC,8EAA8E,CAAC,CAAC;AAM5F,2EAA2E;AAC3E,SAAS,SAAS,CAChB,CAAI;IAEJ,OAAO,CAAC,CAAC,SAAS,KAAK,SAAS,IAAI,CAAC,CAAC,OAAO,KAAK,SAAS;QACzD,CAAC,CAAC,EAAE,SAAS,EAAE,CAAC,CAAC,SAAS,EAAE,OAAO,EAAE,CAAC,CAAC,OAAO,EAAE;QAChD,CAAC,CAAC,EAAE,CAAC;AACT,CAAC;AAED;;;;;;;;;;;;;;;;GAgBG;AACH,SAAS,iBAAiB,CAAC,OAAqC,EAAE,KAAa;IAC7E,OAAO,IAAI,CAAC,GAAG,CAAC,CAAC,EAAE,KAAK,GAAG,OAAO,CAAC,MAAM,CAAC,CAAC,GAAG,EAAE,CAAC,EAAE,EAAE,CAAC,GAAG,GAAG,CAAC,CAAC,KAAK,EAAE,CAAC,CAAC,CAAC,CAAC;AAC3E,CAAC;AAED;;;;GAIG;AACH,MAAM,UAAU,aAAa,CAC3B,KAAqB,EACrB,GAAW,EACX,KAAa;IAEb,MAAM,SAAS,GAAG,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,GAAG,CAAC;IAC7C,OAAO;QACL,SAAS,EAAE,KAAK,CAAC,SAAS;QAC1B,OAAO,EAAE,KAAK,CAAC,OAAO,CAAC,KAAK,CAAC,CAAC,EAAE,GAAG,CAAC,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC;YAC/C,KAAK,EAAE,CAAC,CAAC,KAAK;YACd,KAAK,EAAE,CAAC,CAAC,KAAK;YACd,GAAG,SAAS,CAAC,CAAC,CAAC;YACf,GAAG,CAAC,CAAC,CAAC,KAAK;gBACT,CAAC,CAAC;oBACE,KAAK,EAAE;wBACL,SAAS,EAAE,CAAC,CAAC,KAAK,CAAC,SAAS;wBAC5B,OAAO,EAAE,CAAC,CAAC,KAAK,CAAC,OAAO;6BACrB,KAAK,CAAC,CAAC,EAAE,GAAG,CAAC;6BACb,GAAG,CAAC,CAAC,EAAE,EAAE,EAAE,CAAC,CAAC,EAAE,KAAK,EAAE,EAAE,CAAC,KAAK,EAAE,KAAK,EAAE,EAAE,CAAC,KAAK,EAAE,GAAG,SAAS,CAAC,EAAE,CAAC,EAAE,CAAC,CAAC;wBACxE,GAAG,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,CAAC,MAAM,GAAG,GAAG,CAAC,CAAC,CAAC,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC;wBAC5D,iBAAiB,EAAE,iBAAiB,CAAC,CAAC,CAAC,KAAK,CAAC,OAAO,EAAE,CAAC,CAAC,KAAK,CAAC;qBAC/D;iBACF;gBACH,CAAC,CAAC,EAAE,CAAC;SACR,CAAC,CAAC;QACH,GAAG,CAAC,SAAS,CAAC,CAAC,CAAC,EAAE,SAAS,EAAE,IAAI,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC;QACzC,iBAAiB,EAAE,iBAAiB,CAAC,KAAK,CAAC,OAAO,EAAE,KAAK,CAAC;KAC3D,CAAC;AACJ,CAAC;AAED;;;;GAIG;AACH,SAAS,YAAY,CAAC,CAKrB;IACC,MAAM,KAAK,GACT,CAAC,CAAC,SAAS,KAAK,SAAS,IAAI,CAAC,CAAC,OAAO,KAAK,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,SAAS,IAAI,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;IAC/F,OAAO,GAAG,CAAC,CAAC,KAAK,GAAG,KAAK,KAAK,CAAC,CAAC,KAAK,EAAE,CAAC;AAC1C,CAAC;AAED;;;;;GAKG;AACH,MAAM,oBAAoB,GAAG,oDAAoD,CAAC;AAElF,2GAA2G;AAC3G,MAAM,0BAA0B,GAAG,yBAAyB,CAAC;AAE7D;;;;GAIG;AACH,SAAS,cAAc,CAAC,CAAiE;IACvF,MAAM,KAAK,GAAG;QACZ,CAAC,CAAC,SAAS,CAAC,CAAC,CAAC,WAAW,CAAC,CAAC,CAAC,EAAE;QAC9B,CAAC,CAAC,iBAAiB,GAAG,CAAC,CAAC,CAAC,CAAC,GAAG,CAAC,CAAC,iBAAiB,gBAAgB,CAAC,CAAC,CAAC,EAAE;KACtE,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC;IAClB,OAAO,KAAK,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,KAAK,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,CAAC;AAC1D,CAAC;AAED,iFAAiF;AACjF,MAAM,UAAU,YAAY,CAAC,MAA8B;IACzD,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,CAAC,IAAI,MAAM,EAAE,CAAC;QACvB,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,SAAS,KAAK,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC;QACvD,IAAI,CAAC,CAAC,OAAO,CAAC,MAAM,KAAK,CAAC,EAAE,CAAC;YAC3B,KAAK,CAAC,IAAI,CAAC,oBAAoB,CAAC,CAAC;YACjC,SAAS;QACX,CAAC;QACD,KAAK,MAAM,CAAC,IAAI,CAAC,CAAC,OAAO,EAAE,CAAC;YAC1B,KAAK,CAAC,IAAI,CAAC,KAAK,YAAY,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC;YACnC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,CAAC;YAClB,IAAI,CAAC,CAAC;gBAAE,SAAS;YACjB,MAAM,KAAK,GACT,CAAC,CAAC,OAAO,CAAC,MAAM,KAAK,CAAC;gBACpB,CAAC,CAAC,0BAA0B;gBAC5B,CAAC,CAAC,CAAC,CAAC,OAAO,CAAC,GAAG,CAAC,YAAY,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,CAAC;YAC7C,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,SAAS,MAAM,KAAK,GAAG,cAAc,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC;QAClE,CAAC;IACH,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC;AAED;;;;;;;;;;;GAWG;AACH,MAAM,qBAAqB,GAAG,IAAI,CAAC;AAUnC;;;;;;GAMG;AACH,SAAS,iBAAiB,CAAC,MAA8B,EAAE,KAAa;IACtE,MAAM,SAAS,GAAuB,EAAE,CAAC;IACzC,KAAK,MAAM,CAAC,IAAI,MAAM,EAAE,CAAC;QACvB,SAAS,CAAC,IAAI,CAAC;YACb,SAAS,EAAE,CAAC,CAAC,SAAS;YACtB,OAAO,EAAE,CAAC,CAAC,iBAAiB;YAC5B,KAAK,EAAE,KAAK;YACZ,WAAW,EAAE,CAAC,CAAC,OAAO,CAAC,MAAM;SAC9B,CAAC,CAAC;QACH,MAAM,QAAQ,GAAG,IAAI,GAAG,EAA+C,CAAC;QACxE,KAAK,MAAM,CAAC,IAAI,CAAC,CAAC,OAAO,EAAE,CAAC;YAC1B,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,CAAC;YAClB,IAAI,CAAC,CAAC;gBAAE,SAAS;YACjB,MAAM,GAAG,GAAG,QAAQ,CAAC,GAAG,CAAC,CAAC,CAAC,SAAS,CAAC,IAAI,EAAE,OAAO,EAAE,CAAC,EAAE,KAAK,EAAE,CAAC,EAAE,WAAW,EAAE,CAAC,EAAE,CAAC;YAClF,GAAG,CAAC,OAAO,IAAI,CAAC,CAAC,iBAAiB,CAAC;YACnC,GAAG,CAAC,KAAK,IAAI,CAAC,CAAC,KAAK,CAAC;YACrB,GAAG,CAAC,WAAW,IAAI,CAAC,CAAC,OAAO,CAAC,MAAM,CAAC;YACpC,QAAQ,CAAC,GAAG,CAAC,CAAC,CAAC,SAAS,EAAE,GAAG,CAAC,CAAC;QACjC,CAAC;QACD,KAAK,MAAM,CAAC,SAAS,EAAE,GAAG,CAAC,IAAI,QAAQ;YAAE,SAAS,CAAC,IAAI,CAAC,EAAE,SAAS,EAAE,GAAG,GAAG,EAAE,CAAC,CAAC;IACjF,CAAC;IACD,OAAO,SAAS,CAAC;AACnB,CAAC;AAED;;;;;;;GAOG;AACH,MAAM,UAAU,eAAe,CAAC,MAA8B,EAAE,KAAa;IAC3E,MAAM,IAAI,GAAG,IAAI,GAAG,EAAU,CAAC;IAC/B,MAAM,OAAO,GAAa,EAAE,CAAC;IAC7B,KAAK,MAAM,CAAC,IAAI,iBAAiB,CAAC,MAAM,EAAE,KAAK,CAAC,EAAE,CAAC;QACjD,IAAI,CAAC,CAAC,KAAK,IAAI,CAAC,IAAI,CAAC,CAAC,WAAW,KAAK,CAAC;YAAE,SAAS;QAClD,IAAI,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,KAAK,GAAG,qBAAqB;YAAE,SAAS;QAC1D,IAAI,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,SAAS,CAAC;YAAE,SAAS;QACpC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC;QACtB,MAAM,GAAG,GAAG,CAAC,CAAC,CAAC,CAAC,OAAO,GAAG,CAAC,CAAC,KAAK,CAAC,GAAG,GAAG,CAAC,CAAC,OAAO,CAAC,CAAC,CAAC,CAAC;QACrD,OAAO,CAAC,IAAI,CACV,GAAG,CAAC,CAAC,SAAS,kBAAkB,CAAC,CAAC,KAAK,GAAG,CAAC,CAAC,OAAO,OAAO,CAAC,CAAC,KAAK,uBAAuB,CAAC,CAAC,OAAO,KAAK,GAAG,eAAe,CAAC,CAAC,SAAS,+BAA+B,CACnK,CAAC;IACJ,CAAC;IACD,OAAO,OAAO,CAAC;AACjB,CAAC;AAED,sFAAsF;AACtF,MAAM,CAAC,MAAM,iBAAiB,GAAG,CAAC;KAC/B,MAAM,CAAC;IACN,MAAM,EAAE,CAAC;SACN,MAAM,EAAE;SACR,QAAQ,CACP,uLAAuL,CACxL;IACH,OAAO,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,+DAA+D,CAAC;IAC7F,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,mDAAmD,CAAC;IAClF,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,iCAAiC,CAAC;CACjE,CAAC;KACD,QAAQ,CAAC,oEAAoE,CAAC,CAAC;AAIlF,gGAAgG;AAChG,MAAM,UAAU,iBAAiB,CAAC,YAAiC;IACjE,MAAM,KAAK,GAAa,EAAE,CAAC;IAC3B,KAAK,MAAM,CAAC,IAAI,YAAY,EAAE,CAAC;QAC7B,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,CAAC,MAAM,OAAO,CAAC,CAAC,OAAO,OAAO,CAAC,CAAC,QAAQ,MAAM,CAAC,CAAC,QAAQ,EAAE,CAAC,CAAC;IACjF,CAAC;IACD,OAAO,KAAK,CAAC;AACf,CAAC"}
|
|
@@ -36,12 +36,14 @@ export declare const analyzeCollection: import("@cyanheads/mcp-ts-core").ToolDef
|
|
|
36
36
|
total: z.ZodNumber;
|
|
37
37
|
facets: z.ZodArray<z.ZodObject<{
|
|
38
38
|
dimension: z.ZodString;
|
|
39
|
+
truncated: z.ZodOptional<z.ZodBoolean>;
|
|
40
|
+
missingValueCount: z.ZodNumber;
|
|
39
41
|
buckets: z.ZodArray<z.ZodObject<{
|
|
40
42
|
label: z.ZodString;
|
|
41
43
|
count: z.ZodNumber;
|
|
42
44
|
rangeFrom: z.ZodOptional<z.ZodNumber>;
|
|
43
45
|
rangeTo: z.ZodOptional<z.ZodNumber>;
|
|
44
|
-
|
|
46
|
+
child: z.ZodOptional<z.ZodObject<{
|
|
45
47
|
dimension: z.ZodString;
|
|
46
48
|
buckets: z.ZodArray<z.ZodObject<{
|
|
47
49
|
label: z.ZodString;
|
|
@@ -51,16 +53,19 @@ export declare const analyzeCollection: import("@cyanheads/mcp-ts-core").ToolDef
|
|
|
51
53
|
}, z.core.$strip>>;
|
|
52
54
|
truncated: z.ZodOptional<z.ZodBoolean>;
|
|
53
55
|
missingValueCount: z.ZodNumber;
|
|
54
|
-
}, z.core.$strip
|
|
56
|
+
}, z.core.$strip>>;
|
|
55
57
|
}, z.core.$strip>>;
|
|
56
|
-
truncated: z.ZodOptional<z.ZodBoolean>;
|
|
57
|
-
missingValueCount: z.ZodNumber;
|
|
58
58
|
}, z.core.$strip>>;
|
|
59
59
|
}, z.core.$strip>, readonly [{
|
|
60
60
|
readonly reason: "unknown_dimension";
|
|
61
61
|
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
62
62
|
readonly when: "A group_by value is outside the supported dimension set.";
|
|
63
63
|
readonly recovery: "Use a supported dimension: method, organism, polymer_type, resolution, release_year, or molecular_weight.";
|
|
64
|
+
}, {
|
|
65
|
+
readonly reason: "duplicate_dimension";
|
|
66
|
+
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
67
|
+
readonly when: "group_by lists the same dimension twice, which would cross a dimension with itself.";
|
|
68
|
+
readonly recovery: "List each dimension at most once: one dimension for a breakdown, or two distinct dimensions for a cross-tab.";
|
|
64
69
|
}], {
|
|
65
70
|
readonly scope: z.ZodOptional<z.ZodString>;
|
|
66
71
|
readonly notice: z.ZodOptional<z.ZodString>;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"analyze-collection.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/analyze-collection.tool.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAwBjE,eAAO,MAAM,iBAAiB
|
|
1
|
+
{"version":3,"file":"analyze-collection.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/analyze-collection.tool.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAwBjE,eAAO,MAAM,iBAAiB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAwK5B,CAAC"}
|
|
@@ -25,7 +25,7 @@ export const analyzeCollection = tool('protein_analyze_collection', {
|
|
|
25
25
|
'organism, or polymer composition; resolution and molecular-weight histograms; release-year timelines; ' +
|
|
26
26
|
'and multidimensional cross-tabs (e.g. method × release_year). Aggregation runs server-side at RCSB — ' +
|
|
27
27
|
'one call returns compact buckets, no row pull. Pass one group_by dimension for a single breakdown, or ' +
|
|
28
|
-
'two for a cross-tab (the first nests the second).',
|
|
28
|
+
'two distinct dimensions for a cross-tab (the first nests the second).',
|
|
29
29
|
annotations: { readOnlyHint: true, openWorldHint: true },
|
|
30
30
|
errors: [
|
|
31
31
|
{
|
|
@@ -34,13 +34,19 @@ export const analyzeCollection = tool('protein_analyze_collection', {
|
|
|
34
34
|
when: 'A group_by value is outside the supported dimension set.',
|
|
35
35
|
recovery: 'Use a supported dimension: method, organism, polymer_type, resolution, release_year, or molecular_weight.',
|
|
36
36
|
},
|
|
37
|
+
{
|
|
38
|
+
reason: 'duplicate_dimension',
|
|
39
|
+
code: JsonRpcErrorCode.InvalidParams,
|
|
40
|
+
when: 'group_by lists the same dimension twice, which would cross a dimension with itself.',
|
|
41
|
+
recovery: 'List each dimension at most once: one dimension for a breakdown, or two distinct dimensions for a cross-tab.',
|
|
42
|
+
},
|
|
37
43
|
],
|
|
38
44
|
input: z.object({
|
|
39
45
|
group_by: z
|
|
40
46
|
.array(z.enum(FACET_DIMENSION_NAMES))
|
|
41
47
|
.min(1)
|
|
42
48
|
.max(2)
|
|
43
|
-
.describe('1 dimension for a breakdown, or 2 for a cross-tab (the first nests the second).'),
|
|
49
|
+
.describe('1 dimension for a breakdown, or 2 distinct dimensions for a cross-tab (the first nests the second). Repeating a dimension is rejected.'),
|
|
44
50
|
query: z
|
|
45
51
|
.string()
|
|
46
52
|
.optional()
|
|
@@ -104,6 +110,12 @@ export const analyzeCollection = tool('protein_analyze_collection', {
|
|
|
104
110
|
throw ctx.fail('unknown_dimension', 'group_by requires at least one dimension.', {
|
|
105
111
|
...ctx.recoveryFor('unknown_dimension'),
|
|
106
112
|
});
|
|
113
|
+
// A repeated dimension would nest a facet inside itself upstream. RCSB answers
|
|
114
|
+
// that with same-attribute overlap, not a cross-tab between two dimensions —
|
|
115
|
+
// an undocumented shape no caller can read, so reject before the call.
|
|
116
|
+
const duplicate = input.group_by.find((d, i, all) => all.indexOf(d) !== i);
|
|
117
|
+
if (duplicate)
|
|
118
|
+
throw ctx.fail('duplicate_dimension', `group_by lists "${duplicate}" twice; a cross-tab needs two distinct dimensions.`, { ...ctx.recoveryFor('duplicate_dimension') });
|
|
107
119
|
const spec = buildFacetSpec(primary, input.interval, secondary);
|
|
108
120
|
const { total, facets } = await rcsb.analyzeFacets({
|
|
109
121
|
...(input.query ? { text: input.query } : {}),
|
|
@@ -125,9 +137,7 @@ export const analyzeCollection = tool('protein_analyze_collection', {
|
|
|
125
137
|
notices.push(`One or more dimensions exceeded ${cap} buckets and were capped; scope the query tighter for the long tail.`);
|
|
126
138
|
}
|
|
127
139
|
if (input.content_type === 'predicted') {
|
|
128
|
-
|
|
129
|
-
// method" would read as two findings.
|
|
130
|
-
const blind = [...new Set(input.group_by.filter((d) => EXPERIMENTAL_ONLY_DIMENSIONS.has(d)))];
|
|
140
|
+
const blind = input.group_by.filter((d) => EXPERIMENTAL_ONLY_DIMENSIONS.has(d));
|
|
131
141
|
if (blind.length > 0) {
|
|
132
142
|
notices.push(`${blind.join(' and ')} ${blind.length > 1 ? 'are' : 'is'} empty under content_type "predicted": computed models carry no experimental method or resolution metadata. Use content_type "experimental" or "all", or group by organism, polymer_type, release_year, or molecular_weight.`);
|
|
133
143
|
}
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"analyze-collection.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/analyze-collection.tool.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,2BAA2B,CAAC;AAC5D,OAAO,EACL,cAAc,EACd,qBAAqB,GAEtB,MAAM,2BAA2B,CAAC;AACnC,OAAO,EAAE,cAAc,EAAE,MAAM,iCAAiC,CAAC;AACjE,OAAO,EACL,mBAAmB,EACnB,eAAe,EACf,oBAAoB,EACpB,YAAY,EACZ,aAAa,GACd,MAAM,eAAe,CAAC;AAEvB;;;;;GAKG;AACH,MAAM,4BAA4B,GAAG,IAAI,GAAG,CAAqB,CAAC,QAAQ,EAAE,YAAY,CAAC,CAAC,CAAC;AAE3F,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IAClE,KAAK,EAAE,wCAAwC;IAC/C,WAAW,EACT,kGAAkG;QAClG,wGAAwG;QACxG,uGAAuG;QACvG,wGAAwG;QACxG,
|
|
1
|
+
{"version":3,"file":"analyze-collection.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/analyze-collection.tool.ts"],"names":[],"mappings":"AAAA;;;;;;;GAOG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,2BAA2B,CAAC;AAC5D,OAAO,EACL,cAAc,EACd,qBAAqB,GAEtB,MAAM,2BAA2B,CAAC;AACnC,OAAO,EAAE,cAAc,EAAE,MAAM,iCAAiC,CAAC;AACjE,OAAO,EACL,mBAAmB,EACnB,eAAe,EACf,oBAAoB,EACpB,YAAY,EACZ,aAAa,GACd,MAAM,eAAe,CAAC;AAEvB;;;;;GAKG;AACH,MAAM,4BAA4B,GAAG,IAAI,GAAG,CAAqB,CAAC,QAAQ,EAAE,YAAY,CAAC,CAAC,CAAC;AAE3F,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IAClE,KAAK,EAAE,wCAAwC;IAC/C,WAAW,EACT,kGAAkG;QAClG,wGAAwG;QACxG,uGAAuG;QACvG,wGAAwG;QACxG,uEAAuE;IACzE,WAAW,EAAE,EAAE,YAAY,EAAE,IAAI,EAAE,aAAa,EAAE,IAAI,EAAE;IAExD,MAAM,EAAE;QACN;YACE,MAAM,EAAE,mBAAmB;YAC3B,IAAI,EAAE,gBAAgB,CAAC,aAAa;YACpC,IAAI,EAAE,0DAA0D;YAChE,QAAQ,EACN,2GAA2G;SAC9G;QACD;YACE,MAAM,EAAE,qBAAqB;YAC7B,IAAI,EAAE,gBAAgB,CAAC,aAAa;YACpC,IAAI,EAAE,qFAAqF;YAC3F,QAAQ,EACN,8GAA8G;SACjH;KACF;IAED,KAAK,EAAE,CAAC,CAAC,MAAM,CAAC;QACd,QAAQ,EAAE,CAAC;aACR,KAAK,CAAC,CAAC,CAAC,IAAI,CAAC,qBAAqB,CAAC,CAAC;aACpC,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,CAAC,CAAC;aACN,QAAQ,CACP,wIAAwI,CACzI;QACH,KAAK,EAAE,CAAC;aACL,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,0EAA0E,CAAC;QACvF,QAAQ,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,iCAAiC,CAAC;QAC3E,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,qCAAqC,CAAC;QAC7E,cAAc,EAAE,CAAC,CAAC,MAAM;aACrB,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,EAAE;aACV,QAAQ,CAAC,wCAAwC,CAAC;QACrD,YAAY,EAAE,CAAC;aACZ,IAAI,CAAC,CAAC,cAAc,EAAE,WAAW,EAAE,KAAK,CAAC,CAAC;aAC1C,OAAO,CAAC,cAAc,CAAC;aACvB,QAAQ,CACP,sFAAsF;YACpF,mFAAmF,CACtF;QACH,QAAQ,EAAE,CAAC;aACR,KAAK,CAAC;YACL,2EAA2E;YAC3E,0EAA0E;YAC1E,+EAA+E;YAC/E,CAAC,CAAC,MAAM;iBACL,MAAM,EAAE;iBACR,QAAQ,EAAE;iBACV,QAAQ,CAAC,8DAA8D,CAAC;YAC3E,CAAC,CAAC,IAAI,CAAC,CAAC,MAAM,EAAE,OAAO,EAAE,SAAS,CAAC,CAAC,CAAC,QAAQ,CAAC,0CAA0C,CAAC;SAC1F,CAAC;aACD,QAAQ,EAAE;aACV,QAAQ,CACP,mGAAmG,CACpG;QACH,YAAY,EAAE,CAAC,CAAC,MAAM;aACnB,MAAM,EAAE;aACR,GAAG,EAAE;aACL,GAAG,CAAC,CAAC,CAAC;aACN,GAAG,CAAC,GAAG,CAAC;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,6EAA6E,CAAC;KAC3F,CAAC;IAEF,MAAM,EAAE,CAAC,CAAC,MAAM,CAAC;QACf,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,yCAAyC,CAAC;QACrE,MAAM,EAAE,CAAC,CAAC,KAAK,CAAC,oBAAoB,CAAC,CAAC,QAAQ,CAAC,6BAA6B,CAAC;KAC9E,CAAC;IAEF,UAAU,EAAE;QACV,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,+CAA+C,CAAC;QACtF,MAAM,EAAE,CAAC;aACN,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,2NAA2N,CAC5N;QACH,SAAS,EAAE,CAAC;aACT,OAAO,EAAE;aACT,QAAQ,EAAE;aACV,QAAQ,CAAC,8DAA8D,CAAC;QAC3E,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,4CAA4C,CAAC;QACnF,GAAG,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,4CAA4C,CAAC;KAClF;IAED,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,GAAG,GAAG,eAAe,EAAE,CAAC;QAC9B,MAAM,IAAI,GAAG,cAAc,EAAE,CAAC;QAC9B,MAAM,GAAG,GAAG,KAAK,CAAC,YAAY,IAAI,GAAG,CAAC,cAAc,CAAC;QACrD,MAAM,CAAC,OAAO,EAAE,SAAS,CAAC,GAAG,KAAK,CAAC,QAAQ,CAAC;QAC5C,IAAI,CAAC,OAAO;YACV,MAAM,GAAG,CAAC,IAAI,CAAC,mBAAmB,EAAE,2CAA2C,EAAE;gBAC/E,GAAG,GAAG,CAAC,WAAW,CAAC,mBAAmB,CAAC;aACxC,CAAC,CAAC;QACL,+EAA+E;QAC/E,6EAA6E;QAC7E,uEAAuE;QACvE,MAAM,SAAS,GAAG,KAAK,CAAC,QAAQ,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,CAAC,EAAE,GAAG,EAAE,EAAE,CAAC,GAAG,CAAC,OAAO,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC;QAC3E,IAAI,SAAS;YACX,MAAM,GAAG,CAAC,IAAI,CACZ,qBAAqB,EACrB,mBAAmB,SAAS,qDAAqD,EACjF,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,qBAAqB,CAAC,EAAE,CAC9C,CAAC;QACJ,MAAM,IAAI,GAAG,cAAc,CAAC,OAAO,EAAE,KAAK,CAAC,QAAQ,EAAE,SAAS,CAAC,CAAC;QAEhE,MAAM,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,MAAM,IAAI,CAAC,aAAa,CAChD;YACE,GAAG,CAAC,KAAK,CAAC,KAAK,CAAC,CAAC,CAAC,EAAE,IAAI,EAAE,KAAK,CAAC,KAAK,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC;YAC7C,GAAG,CAAC,KAAK,CAAC,QAAQ,CAAC,CAAC,CAAC,EAAE,QAAQ,EAAE,KAAK,CAAC,QAAQ,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC;YACvD,GAAG,CAAC,KAAK,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,MAAM,EAAE,KAAK,CAAC,MAAM,EAAE,CAAC,CAAC,CAAC,EAAE,CAAC;YACjD,GAAG,CAAC,OAAO,KAAK,CAAC,cAAc,KAAK,QAAQ;gBAC1C,CAAC,CAAC,EAAE,aAAa,EAAE,KAAK,CAAC,cAAc,EAAE;gBACzC,CAAC,CAAC,EAAE,CAAC;YACP,WAAW,EAAE,mBAAmB,CAAC,KAAK,CAAC,YAAY,CAAC;SACrD,EACD,CAAC,IAAI,CAAC,EACN,GAAG,CACJ,CAAC;QAEF,MAAM,GAAG,GAAG,MAAM,CAAC,GAAG,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,aAAa,CAAC,CAAC,EAAE,GAAG,EAAE,KAAK,CAAC,CAAC,CAAC;QAE5D,6EAA6E;QAC7E,4EAA4E;QAC5E,4EAA4E;QAC5E,MAAM,OAAO,GAAa,EAAE,CAAC;QAC7B,MAAM,MAAM,GAAG,GAAG,CAAC,IAAI,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,CAAC,CAAC,SAAS,CAAC,CAAC;QAC5C,IAAI,MAAM,EAAE,CAAC;YACX,GAAG,CAAC,MAAM,CAAC,EAAE,SAAS,EAAE,IAAI,EAAE,KAAK,EAAE,MAAM,CAAC,OAAO,CAAC,MAAM,EAAE,GAAG,EAAE,CAAC,CAAC;YACnE,OAAO,CAAC,IAAI,CACV,mCAAmC,GAAG,sEAAsE,CAC7G,CAAC;QACJ,CAAC;QACD,IAAI,KAAK,CAAC,YAAY,KAAK,WAAW,EAAE,CAAC;YACvC,MAAM,KAAK,GAAG,KAAK,CAAC,QAAQ,CAAC,MAAM,CAAC,CAAC,CAAC,EAAE,EAAE,CAAC,4BAA4B,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,CAAC;YAChF,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;gBACrB,OAAO,CAAC,IAAI,CACV,GAAG,KAAK,CAAC,IAAI,CAAC,OAAO,CAAC,IAAI,KAAK,CAAC,MAAM,GAAG,CAAC,CAAC,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC,IAAI,8NAA8N,CACxR,CAAC;YACJ,CAAC;QACH,CAAC;QACD,OAAO,CAAC,IAAI,CAAC,GAAG,eAAe,CAAC,GAAG,EAAE,KAAK,CAAC,CAAC,CAAC;QAC7C,IAAI,OAAO,CAAC,MAAM,GAAG,CAAC;YAAE,GAAG,CAAC,MAAM,CAAC,MAAM,CAAC,OAAO,CAAC,IAAI,CAAC,GAAG,CAAC,CAAC,CAAC;QAE7D,MAAM,SAAS,GAAG,CAAC,KAAK,CAAC,KAAK,EAAE,KAAK,CAAC,QAAQ,EAAE,KAAK,CAAC,MAAM,CAAC,CAAC,MAAM,CAAC,OAAO,CAAC,CAAC;QAC9E,IAAI,SAAS,CAAC,MAAM,GAAG,CAAC;YAAE,GAAG,CAAC,MAAM,CAAC,EAAE,KAAK,EAAE,SAAS,CAAC,IAAI,CAAC,KAAK,CAAC,EAAE,CAAC,CAAC;QAEvE,OAAO,EAAE,KAAK,EAAE,MAAM,EAAE,GAAG,EAAE,CAAC;IAChC,CAAC;IAED,MAAM,EAAE,CAAC,MAAM,EAAE,EAAE;QACjB,MAAM,KAAK,GAAa,CAAC,2BAA2B,MAAM,CAAC,KAAK,UAAU,CAAC,CAAC;QAC5E,KAAK,CAAC,IAAI,CAAC,GAAG,YAAY,CAAC,MAAM,CAAC,MAAM,CAAC,CAAC,CAAC;QAC3C,OAAO,CAAC,EAAE,IAAI,EAAE,MAAM,EAAE,IAAI,EAAE,KAAK,CAAC,IAAI,CAAC,IAAI,CAAC,EAAE,CAAC,CAAC;IACpD,CAAC;CACF,CAAC,CAAC"}
|
|
@@ -54,6 +54,11 @@ export declare const compareStructures: import("@cyanheads/mcp-ts-core").ToolDef
|
|
|
54
54
|
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
55
55
|
readonly when: "A resume entry's a/b labels don't match any pair generated from structures + reference.";
|
|
56
56
|
readonly recovery: "Copy each resume entry's a, b, and uuid verbatim from a prior response's pairs[], and keep structures and reference unchanged between calls.";
|
|
57
|
+
}, {
|
|
58
|
+
readonly reason: "no_distinct_pair";
|
|
59
|
+
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
60
|
+
readonly when: "Every entry in structures[] denotes the same structure, leaving no pair to align.";
|
|
61
|
+
readonly recovery: "Pass at least two different structures (entry ID, or entry ID + chain); a structure repeated in the list is compared once.";
|
|
57
62
|
}], {
|
|
58
63
|
readonly pairsTotal: z.ZodNumber;
|
|
59
64
|
readonly computing: z.ZodNumber;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"compare-structures.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/compare-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAsHjE,eAAO,MAAM,iBAAiB
|
|
1
|
+
{"version":3,"file":"compare-structures.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/compare-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAsHjE,eAAO,MAAM,iBAAiB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAmK5B,CAAC"}
|
|
@@ -23,7 +23,7 @@ const inputSchema = z.object({
|
|
|
23
23
|
.describe('A structure to align, by PDB entry ID with optional chain.'))
|
|
24
24
|
.min(2)
|
|
25
25
|
.max(25)
|
|
26
|
-
.describe('The structures to compare, up to the configured batch cap (excess is dropped with a notice).'),
|
|
26
|
+
.describe('The structures to compare, up to the configured batch cap (excess is dropped with a notice). A structure repeated here is compared once.'),
|
|
27
27
|
reference: z
|
|
28
28
|
.enum(['first', 'all_pairs'])
|
|
29
29
|
.default('first')
|
|
@@ -117,6 +117,12 @@ export const compareStructures = tool('protein_compare_structures', {
|
|
|
117
117
|
when: "A resume entry's a/b labels don't match any pair generated from structures + reference.",
|
|
118
118
|
recovery: "Copy each resume entry's a, b, and uuid verbatim from a prior response's pairs[], and keep structures and reference unchanged between calls.",
|
|
119
119
|
},
|
|
120
|
+
{
|
|
121
|
+
reason: 'no_distinct_pair',
|
|
122
|
+
code: JsonRpcErrorCode.InvalidParams,
|
|
123
|
+
when: 'Every entry in structures[] denotes the same structure, leaving no pair to align.',
|
|
124
|
+
recovery: 'Pass at least two different structures (entry ID, or entry ID + chain); a structure repeated in the list is compared once.',
|
|
125
|
+
},
|
|
120
126
|
],
|
|
121
127
|
input: inputSchema,
|
|
122
128
|
output: outputSchema,
|
|
@@ -127,10 +133,18 @@ export const compareStructures = tool('protein_compare_structures', {
|
|
|
127
133
|
},
|
|
128
134
|
async handler(input, ctx) {
|
|
129
135
|
const cfg = getServerConfig();
|
|
130
|
-
const structures = input.structures.slice(0, cfg.maxCompareStructures);
|
|
131
136
|
const notices = [];
|
|
132
|
-
|
|
133
|
-
|
|
137
|
+
const { unique, repeated } = dedupeStructures(input.structures);
|
|
138
|
+
if (repeated.length > 0) {
|
|
139
|
+
notices.push(`Compared ${[...new Set(repeated)].join(', ')} once: a structure repeated in structures[] adds a self-alignment and a mirrored pair, not a new comparison.`);
|
|
140
|
+
}
|
|
141
|
+
if (unique.length < 2) {
|
|
142
|
+
const [only] = unique;
|
|
143
|
+
throw ctx.fail('no_distinct_pair', `Every entry in structures[] denotes ${only ? label(only) : 'one structure'}; there is no second structure to align it against.`, { ...ctx.recoveryFor('no_distinct_pair') });
|
|
144
|
+
}
|
|
145
|
+
const structures = unique.slice(0, cfg.maxCompareStructures);
|
|
146
|
+
if (unique.length > cfg.maxCompareStructures) {
|
|
147
|
+
notices.push(`Capped at ${cfg.maxCompareStructures} structures; ${unique.length - cfg.maxCompareStructures} ignored.`);
|
|
134
148
|
}
|
|
135
149
|
const timeoutMs = input.timeout_s ? input.timeout_s * 1000 : cfg.asyncPollTimeoutMs;
|
|
136
150
|
const method = input.method;
|
|
@@ -215,6 +229,30 @@ export const compareStructures = tool('protein_compare_structures', {
|
|
|
215
229
|
return [{ type: 'text', text: lines.join('\n') }];
|
|
216
230
|
},
|
|
217
231
|
});
|
|
232
|
+
/**
|
|
233
|
+
* Collapse entries that denote the same structure to their first occurrence,
|
|
234
|
+
* keyed exactly as {@link pairKey} normalizes labels. Two entries for one
|
|
235
|
+
* structure yield pairs that are indistinguishable under that key — `(A,B)` and
|
|
236
|
+
* `(B,A)` collapse to one — so a single resume ticket would be applied to two
|
|
237
|
+
* separate alignment jobs, silently discarding one. Case-folding the whole label
|
|
238
|
+
* follows the same normalization: distinguishing chains `A` and `a` here would
|
|
239
|
+
* hand the resume lookup two pairs it cannot tell apart.
|
|
240
|
+
*/
|
|
241
|
+
function dedupeStructures(structures) {
|
|
242
|
+
const seen = new Set();
|
|
243
|
+
const unique = [];
|
|
244
|
+
const repeated = [];
|
|
245
|
+
for (const s of structures) {
|
|
246
|
+
const key = label(s);
|
|
247
|
+
if (seen.has(key)) {
|
|
248
|
+
repeated.push(label(s));
|
|
249
|
+
continue;
|
|
250
|
+
}
|
|
251
|
+
seen.add(key);
|
|
252
|
+
unique.push(s);
|
|
253
|
+
}
|
|
254
|
+
return { unique, repeated };
|
|
255
|
+
}
|
|
218
256
|
function buildPairs(structures, reference) {
|
|
219
257
|
const pairs = [];
|
|
220
258
|
if (reference === 'first') {
|
|
@@ -244,10 +282,18 @@ function label(s) {
|
|
|
244
282
|
return s.chain ? `${s.pdb_id.toUpperCase()}.${s.chain}` : s.pdb_id.toUpperCase();
|
|
245
283
|
}
|
|
246
284
|
/**
|
|
247
|
-
* Canonical, order-
|
|
248
|
-
*
|
|
285
|
+
* Canonical, order-insensitive key for a pair of structure labels, so a resume
|
|
286
|
+
* entry matches its pair regardless of which side the client copied first. The
|
|
287
|
+
* entry ID is case-folded; the chain suffix is NOT — mmCIF `label_asym_id` is
|
|
288
|
+
* case-sensitive, so chains `A` and `a` are different chains and must key apart.
|
|
249
289
|
*/
|
|
290
|
+
function normalizeLabel(value) {
|
|
291
|
+
const dot = value.indexOf('.');
|
|
292
|
+
return dot === -1
|
|
293
|
+
? value.toUpperCase()
|
|
294
|
+
: `${value.slice(0, dot).toUpperCase()}.${value.slice(dot + 1)}`;
|
|
295
|
+
}
|
|
250
296
|
function pairKey(a, b) {
|
|
251
|
-
return [a
|
|
297
|
+
return [normalizeLabel(a), normalizeLabel(b)].sort().join('\u0000');
|
|
252
298
|
}
|
|
253
299
|
//# sourceMappingURL=compare-structures.tool.js.map
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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+
{"version":3,"file":"compare-structures.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/compare-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,2BAA2B,CAAC;AAE5D,OAAO,EAAE,mBAAmB,EAAE,MAAM,2CAA2C,CAAC;AAChF,OAAO,EAAE,kBAAkB,EAAE,MAAM,4BAA4B,CAAC;AAEhE,MAAM,WAAW,GAAG,CAAC,CAAC,MAAM,CAAC;IAC3B,UAAU,EAAE,CAAC;SACV,KAAK,CACJ,CAAC;SACE,MAAM,CAAC;QACN,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,QAAQ,CAAC,eAAe,CAAC;QACnD,KAAK,EAAE,CAAC;aACL,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,oEAAoE,CAAC;KAClF,CAAC;SACD,QAAQ,CAAC,4DAA4D,CAAC,CAC1E;SACA,GAAG,CAAC,CAAC,CAAC;SACN,GAAG,CAAC,EAAE,CAAC;SACP,QAAQ,CACP,0IAA0I,CAC3I;IACH,SAAS,EAAE,CAAC;SACT,IAAI,CAAC,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC;SAC5B,OAAO,CAAC,OAAO,CAAC;SAChB,QAAQ,CAAC,wEAAwE,CAAC;IACrF,MAAM,EAAE,CAAC;SACN,IAAI,CAAC,CAAC,UAAU,EAAE,cAAc,EAAE,iBAAiB,CAAC,CAAC;SACrD,OAAO,CAAC,UAAU,CAAC;SACnB,QAAQ,CAAC,kEAAkE,CAAC;IAC/E,SAAS,EAAE,CAAC;SACT,MAAM,EAAE;SACR,GAAG,EAAE;SACL,GAAG,CAAC,CAAC,CAAC;SACN,GAAG,CAAC,GAAG,CAAC;SACR,QAAQ,EAAE;SACV,QAAQ,CACP,+FAA+F,CAChG;IACH,MAAM,EAAE,CAAC;SACN,KAAK,CACJ,CAAC;SACE,MAAM,CAAC;QACN,CAAC,EAAE,CAAC;aACD,MAAM,EAAE;aACR,GAAG,CAAC,CAAC,CAAC;aACN,QAAQ,CACP,+EAA+E,CAChF;QACH,CAAC,EAAE,CAAC;aACD,MAAM,EAAE;aACR,GAAG,CAAC,CAAC,CAAC;aACN,QAAQ,CACP,gFAAgF,CACjF;QACH,IAAI,EAAE,CAAC;aACJ,MAAM,EAAE;aACR,GAAG,CAAC,CAAC,CAAC;aACN,QAAQ,CAAC,4DAA4D,CAAC;KAC1E,CAAC;SACD,QAAQ,CAAC,yDAAyD,CAAC,CACvE;SACA,QAAQ,EAAE;SACV,QAAQ,CACP,4PAA4P,CAC7P;CACJ,CAAC,CAAC;AAEH,MAAM,YAAY,GAAG,CAAC,CAAC,MAAM,CAAC;IAC5B,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,wBAAwB,CAAC;IACrD,SAAS,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,OAAO,EAAE,WAAW,CAAC,CAAC,CAAC,QAAQ,CAAC,uBAAuB,CAAC;IAC3E,KAAK,EAAE,CAAC;SACL,KAAK,CACJ,CAAC;SACE,MAAM,CAAC;QACN,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,8CAA8C,CAAC;QACtE,CAAC,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,+CAA+C,CAAC;QACvE,MAAM,EAAE,CAAC,CAAC,IAAI,CAAC,CAAC,UAAU,EAAE,WAAW,EAAE,QAAQ,CAAC,CAAC,CAAC,QAAQ,CAAC,wBAAwB,CAAC;QACtF,OAAO,EAAE,CAAC;aACP,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CACP,uFAAuF;YACrF,2FAA2F;YAC3F,+FAA+F;YAC/F,8CAA8C,CACjD;QACH,IAAI,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,kCAAkC,CAAC;QACxE,eAAe,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,kCAAkC,CAAC;QACnF,eAAe,EAAE,CAAC;aACf,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC;aACjB,MAAM,CAAC,CAAC,CAAC;aACT,QAAQ,EAAE;aACV,QAAQ,CACP,gKAAgK,CACjK;QACH,QAAQ,EAAE,CAAC;aACR,KAAK,CAAC,CAAC,CAAC,MAAM,EAAE,CAAC;aACjB,MAAM,CAAC,CAAC,CAAC;aACT,QAAQ,EAAE;aACV,QAAQ,CACP,4SAA4S,CAC7S;QACH,IAAI,EAAE,CAAC;aACJ,MAAM,EAAE;aACR,QAAQ,EAAE;aACV,QAAQ,CAAC,4DAA4D,CAAC;QACzE,KAAK,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,gCAAgC,CAAC;KACxE,CAAC;SACD,QAAQ,CAAC,2CAA2C,CAAC,CACzD;SACA,QAAQ,CAAC,2BAA2B,CAAC;CACzC,CAAC,CAAC;AAIH,MAAM,CAAC,MAAM,iBAAiB,GAAG,IAAI,CAAC,4BAA4B,EAAE;IAClE,KAAK,EAAE,wCAAwC;IAC/C,WAAW,EACT,kGAAkG;QAClG,kGAAkG;QAClG,uGAAuG;QACvG,wGAAwG;QACxG,0GAA0G;QAC1G,wGAAwG;QACxG,qGAAqG;QACrG,4DAA4D;QAC5D,uGAAuG;QACvG,yGAAyG;QACzG,8FAA8F;IAChG,WAAW,EAAE,EAAE,YAAY,EAAE,IAAI,EAAE,aAAa,EAAE,IAAI,EAAE;IAExD,MAAM,EAAE;QACN;YACE,MAAM,EAAE,uBAAuB;YAC/B,IAAI,EAAE,gBAAgB,CAAC,aAAa;YACpC,IAAI,EAAE,yFAAyF;YAC/F,QAAQ,EACN,8IAA8I;SACjJ;QACD;YACE,MAAM,EAAE,kBAAkB;YAC1B,IAAI,EAAE,gBAAgB,CAAC,aAAa;YACpC,IAAI,EAAE,mFAAmF;YACzF,QAAQ,EACN,4HAA4H;SAC/H;KACF;IAED,KAAK,EAAE,WAAW;IAClB,MAAM,EAAE,YAAY;IAEpB,UAAU,EAAE;QACV,UAAU,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,2BAA2B,CAAC;QAC5D,SAAS,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,CAAC,kCAAkC,CAAC;QAClE,MAAM,EAAE,CAAC,CAAC,MAAM,EAAE,CAAC,QAAQ,EAAE,CAAC,QAAQ,CAAC,0CAA0C,CAAC;KACnF;IAED,KAAK,CAAC,OAAO,CAAC,KAAK,EAAE,GAAG;QACtB,MAAM,GAAG,GAAG,eAAe,EAAE,CAAC;QAC9B,MAAM,OAAO,GAAa,EAAE,CAAC;QAC7B,MAAM,EAAE,MAAM,EAAE,QAAQ,EAAE,GAAG,gBAAgB,CAAC,KAAK,CAAC,UAAU,CAAC,CAAC;QAChE,IAAI,QAAQ,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YACxB,OAAO,CAAC,IAAI,CACV,YAAY,CAAC,GAAG,IAAI,GAAG,CAAC,QAAQ,CAAC,CAAC,CAAC,IAAI,CAAC,IAAI,CAAC,8GAA8G,CAC5J,CAAC;QACJ,CAAC;QACD,IAAI,MAAM,CAAC,MAAM,GAAG,CAAC,EAAE,CAAC;YACtB,MAAM,CAAC,IAAI,CAAC,GAAG,MAAM,CAAC;YACtB,MAAM,GAAG,CAAC,IAAI,CACZ,kBAAkB,EAClB,uCAAuC,IAAI,CAAC,CAAC,CAAC,KAAK,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC,eAAe,qDAAqD,EAChI,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,kBAAkB,CAAC,EAAE,CAC3C,CAAC;QACJ,CAAC;QACD,MAAM,UAAU,GAAG,MAAM,CAAC,KAAK,CAAC,CAAC,EAAE,GAAG,CAAC,oBAAoB,CAAC,CAAC;QAC7D,IAAI,MAAM,CAAC,MAAM,GAAG,GAAG,CAAC,oBAAoB,EAAE,CAAC;YAC7C,OAAO,CAAC,IAAI,CACV,aAAa,GAAG,CAAC,oBAAoB,gBAAgB,MAAM,CAAC,MAAM,GAAG,GAAG,CAAC,oBAAoB,WAAW,CACzG,CAAC;QACJ,CAAC;QACD,MAAM,SAAS,GAAG,KAAK,CAAC,SAAS,CAAC,CAAC,CAAC,KAAK,CAAC,SAAS,GAAG,IAAI,CAAC,CAAC,CAAC,GAAG,CAAC,kBAAkB,CAAC;QACpF,MAAM,MAAM,GAAG,KAAK,CAAC,MAAyB,CAAC;QAE/C,MAAM,KAAK,GAAG,UAAU,CAAC,UAAU,EAAE,KAAK,CAAC,SAAS,CAAC,CAAC;QAEtD,8EAA8E;QAC9E,8EAA8E;QAC9E,yDAAyD;QACzD,MAAM,YAAY,GAAG,IAAI,GAAG,EAAkB,CAAC;QAC/C,IAAI,KAAK,CAAC,MAAM,EAAE,MAAM,EAAE,CAAC;YACzB,MAAM,SAAS,GAAG,IAAI,GAAG,CAAC,KAAK,CAAC,GAAG,CAAC,CAAC,CAAC,CAAC,EAAE,CAAC,CAAC,EAAE,EAAE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@@ -50,17 +50,6 @@ export declare const searchStructures: import("@cyanheads/mcp-ts-core").ToolDefi
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50
50
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count: z.ZodNumber;
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51
51
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rangeFrom: z.ZodOptional<z.ZodNumber>;
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52
52
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rangeTo: z.ZodOptional<z.ZodNumber>;
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53
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-
children: z.ZodOptional<z.ZodArray<z.ZodObject<{
|
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54
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-
dimension: z.ZodString;
|
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55
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-
buckets: z.ZodArray<z.ZodObject<{
|
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56
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-
label: z.ZodString;
|
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57
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-
count: z.ZodNumber;
|
|
58
|
-
rangeFrom: z.ZodOptional<z.ZodNumber>;
|
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59
|
-
rangeTo: z.ZodOptional<z.ZodNumber>;
|
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60
|
-
}, z.core.$strip>>;
|
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61
|
-
truncated: z.ZodOptional<z.ZodBoolean>;
|
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62
|
-
missingValueCount: z.ZodNumber;
|
|
63
|
-
}, z.core.$strip>>>;
|
|
64
53
|
}, z.core.$strip>>;
|
|
65
54
|
truncated: z.ZodOptional<z.ZodBoolean>;
|
|
66
55
|
missingValueCount: z.ZodNumber;
|
|
@@ -70,6 +59,11 @@ export declare const searchStructures: import("@cyanheads/mcp-ts-core").ToolDefi
|
|
|
70
59
|
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
71
60
|
readonly when: "No query, sequence, or organism was provided — nothing to search on.";
|
|
72
61
|
readonly recovery: "Provide a free-text query, a protein sequence, or an organism name (filters alone are not enough).";
|
|
62
|
+
}, {
|
|
63
|
+
readonly reason: "duplicate_dimension";
|
|
64
|
+
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
65
|
+
readonly when: "facets lists the same dimension twice, which would return that breakdown twice.";
|
|
66
|
+
readonly recovery: "List each facet dimension at most once; drop the repeated value and re-call.";
|
|
73
67
|
}], {
|
|
74
68
|
readonly totalCount: z.ZodNumber;
|
|
75
69
|
readonly effectiveQuery: z.ZodOptional<z.ZodString>;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"search-structures.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAqCjE,eAAO,MAAM,gBAAgB
|
|
1
|
+
{"version":3,"file":"search-structures.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AAqCjE,eAAO,MAAM,gBAAgB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAoN3B,CAAC"}
|
|
@@ -11,7 +11,7 @@ import { getServerConfig } from '../../../config/server-config.js';
|
|
|
11
11
|
import { buildFacetSpec, FACET_DIMENSION_NAMES } from '../../../services/rcsb/facets.js';
|
|
12
12
|
import { getRcsbService } from '../../../services/rcsb/rcsb-service.js';
|
|
13
13
|
import { entryIdOf } from '../../../services/shared/identifiers.js';
|
|
14
|
-
import { CONTENT_TYPE_SCOPES, coverageNotices,
|
|
14
|
+
import { CONTENT_TYPE_SCOPES, coverageNotices, flatFacetDimensionSchema, renderFacets, toFacetOutput, } from './_schemas.js';
|
|
15
15
|
/**
|
|
16
16
|
* Zero-hit advice, per scope. Only the two single-universe scopes have a wider
|
|
17
17
|
* one to switch to; under `all` both universes were already searched, so telling
|
|
@@ -49,6 +49,12 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
49
49
|
when: 'No query, sequence, or organism was provided — nothing to search on.',
|
|
50
50
|
recovery: 'Provide a free-text query, a protein sequence, or an organism name (filters alone are not enough).',
|
|
51
51
|
},
|
|
52
|
+
{
|
|
53
|
+
reason: 'duplicate_dimension',
|
|
54
|
+
code: JsonRpcErrorCode.InvalidParams,
|
|
55
|
+
when: 'facets lists the same dimension twice, which would return that breakdown twice.',
|
|
56
|
+
recovery: 'List each facet dimension at most once; drop the repeated value and re-call.',
|
|
57
|
+
},
|
|
52
58
|
],
|
|
53
59
|
input: z.object({
|
|
54
60
|
query: z
|
|
@@ -90,7 +96,7 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
90
96
|
facets: z
|
|
91
97
|
.array(z.enum(FACET_DIMENSION_NAMES))
|
|
92
98
|
.optional()
|
|
93
|
-
.describe('Optional dimensions to summarize as a facet breakdown alongside the hits.'),
|
|
99
|
+
.describe('Optional dimensions to summarize as a facet breakdown alongside the hits. Each dimension at most once; repeating one is rejected.'),
|
|
94
100
|
limit: z.number().int().min(1).max(100).default(25).describe('Maximum hits to return (1–100).'),
|
|
95
101
|
}),
|
|
96
102
|
output: z.object({
|
|
@@ -123,9 +129,9 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
123
129
|
.describe('A ranked structure hit with optional enrichment metadata.'))
|
|
124
130
|
.describe('Ranked structure hits.'),
|
|
125
131
|
facets: z
|
|
126
|
-
.array(
|
|
132
|
+
.array(flatFacetDimensionSchema)
|
|
127
133
|
.optional()
|
|
128
|
-
.describe('Optional facet breakdown when requested.'),
|
|
134
|
+
.describe('Optional facet breakdown when requested — one flat dimension per requested facet. Cross-tabs (a dimension nested inside another) are protein_analyze_collection territory.'),
|
|
129
135
|
}),
|
|
130
136
|
enrichment: {
|
|
131
137
|
totalCount: z.number().describe('Total matches upstream before pagination.'),
|
|
@@ -141,6 +147,12 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
141
147
|
...ctx.recoveryFor('no_criteria'),
|
|
142
148
|
});
|
|
143
149
|
}
|
|
150
|
+
// RCSB collapses two identically-named facet requests into one raw facet, and
|
|
151
|
+
// the attribute-keyed lookup maps both specs back onto it — a repeated
|
|
152
|
+
// dimension would return the same breakdown twice and double-count on any sum.
|
|
153
|
+
const duplicate = input.facets?.find((d, i, all) => all.indexOf(d) !== i);
|
|
154
|
+
if (duplicate)
|
|
155
|
+
throw ctx.fail('duplicate_dimension', `facets lists "${duplicate}" more than once; each dimension is summarized once.`, { ...ctx.recoveryFor('duplicate_dimension') });
|
|
144
156
|
const cfg = getServerConfig();
|
|
145
157
|
const rcsb = getRcsbService();
|
|
146
158
|
const facetSpecs = input.facets?.map((d) => buildFacetSpec(d));
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"search-structures.tool.js","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/search-structures.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAE,IAAI,EAAE,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AACjE,OAAO,EAAE,eAAe,EAAE,MAAM,2BAA2B,CAAC;AAC5D,OAAO,EAAE,cAAc,EAAE,qBAAqB,EAAE,MAAM,2BAA2B,CAAC;AAClF,OAAO,EAAE,cAAc,EAAE,MAAM,iCAAiC,CAAC;AAEjE,OAAO,EAAE,SAAS,EAAE,MAAM,kCAAkC,CAAC;AAC7D,OAAO,EACL,mBAAmB,EACnB,eAAe,EACf,
|
|
1
|
+
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-
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1
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@@ -386,14 +386,18 @@ function normalizeBuckets(raw, spec) {
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386
386
|
bucket.rangeTo = from + interval;
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387
387
|
}
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388
388
|
}
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389
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-
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390
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-
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391
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-
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392
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-
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394
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-
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395
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396
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-
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389
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+
// Keyed on the SPEC, not the response: RCSB omits the nested facet key
|
|
390
|
+
// outright when nothing in the parent bucket carries a value for the child
|
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391
|
+
// attribute (computed models have no experimental method). Emitting the child
|
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392
|
+
// with an empty bucket list keeps a two-dimension request two-dimensional, so
|
|
393
|
+
// a present child means "a cross-tab was requested" and empty buckets mean
|
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394
|
+
// "it aggregated to nothing" — conditions an absent child conflated.
|
|
395
|
+
if (child) {
|
|
396
|
+
bucket.child = {
|
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397
|
+
dimension: child.dimension,
|
|
398
|
+
attribute: child.attribute,
|
|
399
|
+
buckets: normalizeBuckets(b.facets?.[0]?.buckets, child),
|
|
400
|
+
};
|
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397
401
|
}
|
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398
402
|
return bucket;
|
|
399
403
|
});
|
|
@@ -1 +1 @@
|
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1
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-
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1
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+
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@@ -11,10 +11,17 @@ export interface SearchHit {
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11
11
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/** RCSB relevance score. */
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12
12
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score: number;
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13
13
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}
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14
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-
/** One facet bucket; `
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14
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+
/** One facet bucket; `child` present only for multidimensional (nested) facets. */
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15
15
|
export interface FacetBucket {
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16
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-
/**
|
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17
|
-
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16
|
+
/**
|
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17
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+
* The single nested sub-facet for a multidimensional cross-tab. A facet spec
|
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18
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+
* carries at most one child and the request builder sends exactly one nested
|
|
19
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+
* facet, so a bucket is never cross-tabbed by more than one dimension. Present
|
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20
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+
* whenever a child dimension was requested — with an empty bucket list when the
|
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21
|
+
* scope carries no value for it (computed models have no experimental method),
|
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22
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+
* so the shape reflects what was asked for rather than dropping the dimension.
|
|
23
|
+
*/
|
|
24
|
+
child?: FacetDimension;
|
|
18
25
|
/** Count of entries in the bucket. */
|
|
19
26
|
count: number;
|
|
20
27
|
/** Bucket label (category value, numeric bin start, or period). */
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"types.d.ts","sourceRoot":"","sources":["../../../src/services/rcsb/types.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AAEH,sDAAsD;AACtD,MAAM,WAAW,SAAS;IACxB,qFAAqF;IACrF,EAAE,EAAE,MAAM,CAAC;IACX,4BAA4B;IAC5B,KAAK,EAAE,MAAM,CAAC;CACf;AAED,
|
|
1
|
+
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|
package/package.json
CHANGED
|
@@ -1,6 +1,6 @@
|
|
|
1
1
|
{
|
|
2
2
|
"name": "@cyanheads/protein-mcp-server",
|
|
3
|
-
"version": "0.
|
|
3
|
+
"version": "0.5.0",
|
|
4
4
|
"mcpName": "io.github.cyanheads/protein-mcp-server",
|
|
5
5
|
"description": "Federated protein structure & annotation across experimental (PDB) and predicted (AlphaFold) models via MCP. STDIO or Streamable HTTP.",
|
|
6
6
|
"type": "module",
|
package/server.json
CHANGED
|
@@ -6,7 +6,7 @@
|
|
|
6
6
|
"url": "https://github.com/cyanheads/protein-mcp-server",
|
|
7
7
|
"source": "github"
|
|
8
8
|
},
|
|
9
|
-
"version": "0.
|
|
9
|
+
"version": "0.5.0",
|
|
10
10
|
"remotes": [
|
|
11
11
|
{
|
|
12
12
|
"type": "streamable-http",
|
|
@@ -19,7 +19,7 @@
|
|
|
19
19
|
"registryBaseUrl": "https://registry.npmjs.org",
|
|
20
20
|
"identifier": "@cyanheads/protein-mcp-server",
|
|
21
21
|
"runtimeHint": "node",
|
|
22
|
-
"version": "0.
|
|
22
|
+
"version": "0.5.0",
|
|
23
23
|
"packageArguments": [
|
|
24
24
|
{
|
|
25
25
|
"type": "positional",
|
|
@@ -48,7 +48,7 @@
|
|
|
48
48
|
"registryBaseUrl": "https://registry.npmjs.org",
|
|
49
49
|
"identifier": "@cyanheads/protein-mcp-server",
|
|
50
50
|
"runtimeHint": "node",
|
|
51
|
-
"version": "0.
|
|
51
|
+
"version": "0.5.0",
|
|
52
52
|
"packageArguments": [
|
|
53
53
|
{
|
|
54
54
|
"type": "positional",
|