@cyanheads/protein-mcp-server 0.5.2 → 0.6.0
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 +5 -5
- package/CLAUDE.md +5 -5
- package/README.md +10 -5
- package/changelog/0.5.x/0.5.3.md +20 -0
- package/changelog/0.6.x/0.6.0.md +34 -0
- package/dist/mcp-server/tools/definitions/_schemas.d.ts +15 -0
- package/dist/mcp-server/tools/definitions/_schemas.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/_schemas.js +46 -2
- package/dist/mcp-server/tools/definitions/_schemas.js.map +1 -1
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.d.ts +3 -7
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.js +43 -21
- package/dist/mcp-server/tools/definitions/analyze-collection.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/find-similar.tool.d.ts +3 -0
- package/dist/mcp-server/tools/definitions/find-similar.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/find-similar.tool.js +20 -3
- package/dist/mcp-server/tools/definitions/find-similar.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/search-structures.tool.d.ts +11 -2
- package/dist/mcp-server/tools/definitions/search-structures.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/search-structures.tool.js +81 -13
- package/dist/mcp-server/tools/definitions/search-structures.tool.js.map +1 -1
- package/dist/mcp-server/tools/definitions/track-ligands.tool.d.ts +3 -0
- package/dist/mcp-server/tools/definitions/track-ligands.tool.d.ts.map +1 -1
- package/dist/mcp-server/tools/definitions/track-ligands.tool.js +21 -2
- package/dist/mcp-server/tools/definitions/track-ligands.tool.js.map +1 -1
- package/dist/services/rcsb/facets.d.ts +20 -1
- package/dist/services/rcsb/facets.d.ts.map +1 -1
- package/dist/services/rcsb/facets.js +36 -3
- package/dist/services/rcsb/facets.js.map +1 -1
- package/dist/services/rcsb/rcsb-service.d.ts +2 -0
- package/dist/services/rcsb/rcsb-service.d.ts.map +1 -1
- package/dist/services/rcsb/rcsb-service.js +5 -5
- package/dist/services/rcsb/rcsb-service.js.map +1 -1
- package/package.json +8 -8
- package/server.json +3 -3
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@@ -46,6 +46,12 @@ const inputSchema = z.object({
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.optional()
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.describe('Minimum sequence identity 0–1 (by:sequence). Default 0.'),
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limit: z.number().int().min(1).max(100).default(25).describe('Maximum hits to return (1–100).'),
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+
start: z
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.number()
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.int()
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.min(0)
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.default(0)
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.describe('Zero-based result offset (by:sequence only).'),
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});
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const outputSchema = z.object({
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by: z.enum(['sequence', 'structure']).describe('Echoed similarity axis.'),
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@@ -95,6 +101,11 @@ const enrichmentShape = {
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.number()
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.optional()
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.describe('Total upstream matches before pagination (by:sequence).'),
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start: z.number().optional().describe('Zero-based offset of the sequence-result page.'),
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nextStart: z
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.number()
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.optional()
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.describe('Offset for the next sequence-result page; absent on the final or past-end page.'),
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notice: z.string().optional().describe('Advisory note (still computing, empty results).'),
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};
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export const findSimilar = tool('protein_find_similar', {
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@@ -139,7 +150,7 @@ export const findSimilar = tool('protein_find_similar', {
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handler(input, ctx) {
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const cfg = getServerConfig();
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if (input.by === 'sequence')
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return runSequence(input,
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return runSequence(input, ctx);
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return runStructure(input, cfg.asyncPollTimeoutMs, ctx);
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},
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format: (result) => {
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@@ -165,21 +176,27 @@ export const findSimilar = tool('protein_find_similar', {
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return [{ type: 'text', text: lines.join('\n') }];
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},
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});
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async function runSequence(input,
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async function runSequence(input, ctx) {
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const rcsb = getRcsbService();
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const sequence = await resolveSequence(input, ctx);
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const result = await rcsb.searchSequence(sequence, {
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...(typeof input.max_evalue === 'number' ? { maxEvalue: input.max_evalue } : {}),
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...(typeof input.min_identity === 'number' ? { minIdentity: input.min_identity } : {}),
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limit: input.limit,
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start: input.start,
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}, ctx);
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const entryIds = [...new Set(result.hits.map((h) => entryIdOf(h.id)))]
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const entryIds = [...new Set(result.hits.map((h) => entryIdOf(h.id)))];
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const metaById = new Map();
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if (entryIds.length > 0) {
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for (const meta of await rcsb.getEntries(entryIds, ctx))
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metaById.set(meta.id, meta);
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}
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ctx.enrich.total(result.total);
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const nextStart = input.start + result.hits.length;
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ctx.enrich({
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start: input.start,
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...(nextStart < result.total ? { nextStart } : {}),
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});
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if (result.hits.length === 0)
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ctx.enrich.notice('No sequence-similar entries found. Lower min_identity or raise max_evalue.');
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return {
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@@ -1 +1 @@
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1
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-
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|
|
1
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+
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,CAAC,EAAE,CAAC;SACxE,CAAC,CAAC;KACJ,CAAC;AACJ,CAAC;AAED,qFAAqF;AACrF,KAAK,UAAU,eAAe,CAAC,KAAuB,EAAE,GAAQ;IAC9D,IAAI,KAAK,CAAC,QAAQ;QAAE,OAAO,KAAK,CAAC,QAAQ,CAAC,OAAO,CAAC,MAAM,EAAE,EAAE,CAAC,CAAC;IAC9D,IAAI,KAAK,CAAC,MAAM,EAAE,CAAC;QACjB,MAAM,GAAG,GAAG,MAAM,cAAc,EAAE,CAAC,WAAW,CAAC,KAAK,CAAC,MAAM,EAAE,GAAG,CAAC,CAAC;QAClE,IAAI,CAAC,GAAG;YACN,MAAM,GAAG,CAAC,IAAI,CACZ,aAAa,EACb,2CAA2C,KAAK,CAAC,MAAM,CAAC,WAAW,EAAE,GAAG,EACxE,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,aAAa,CAAC,EAAE,CACtC,CAAC;QACJ,OAAO,GAAG,CAAC,QAAQ,CAAC;IACtB,CAAC;IACD,IAAI,KAAK,CAAC,OAAO,EAAE,CAAC;QAClB,MAAM,GAAG,GAAG,MAAM,iBAAiB,EAAE,CAAC,WAAW,CAAC,KAAK,CAAC,OAAO,EAAE,GAAG,CAAC,CAAC;QACtE,IAAI,CAAC,GAAG;YACN,MAAM,GAAG,CAAC,IAAI,CACZ,aAAa,EACb,2CAA2C,KAAK,CAAC,OAAO,CAAC,WAAW,EAAE,GAAG,EACzE,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,aAAa,CAAC,EAAE,CACtC,CAAC;QACJ,OAAO,GAAG,CAAC;IACb,CAAC;IACD,MAAM,GAAG,CAAC,IAAI,CAAC,eAAe,EAAE,wDAAwD,EAAE;QACxF,GAAG,GAAG,CAAC,WAAW,CAAC,eAAe,CAAC;KACpC,CAAC,CAAC;AACL,CAAC;AAED,4FAA4F;AAC5F,KAAK,UAAU,qBAAqB,CAClC,KAAuB,EACvB,GAAQ;IAER,MAAM,IAAI,GAAG,cAAc,EAAE,CAAC;IAC9B,IAAI,KAAK,CAAC,MAAM,IAAI,OAAO,CAAC,KAAK,CAAC,MAAM,CAAC,EAAE,CAAC;QAC1C,MAAM,EAAE,GAAG,KAAK,CAAC,MAAM,CAAC,WAAW,EAAE,CAAC;QACtC,MAAM,OAAO,GAAG,MAAM,mBAAmB,CAAC,IAAI,CAAC,iBAAiB,CAAC,EAAE,EAAE,KAAK,CAAC,EAAE,GAAG,CAAC,CAAC;QAClF,OAAO,EAAE,OAAO,EAAE,QAAQ,EAAE,GAAG,EAAE,MAAM,EAAE,CAAC;IAC5C,CAAC;IACD,IAAI,KAAK,CAAC,OAAO,IAAI,kBAAkB,CAAC,KAAK,CAAC,OAAO,CAAC,EAAE,CAAC;QACvD,MAAM,KAAK,GAAG,MAAM,mBAAmB,EAAE,CAAC,aAAa,CAAC,KAAK,CAAC,OAAO,EAAE,GAAG,CAAC,CAAC;QAC5E,IAAI,CAAC,KAAK,EAAE,MAAM,EAAE,CAAC;YACnB,MAAM,GAAG,CAAC,IAAI,CACZ,aAAa,EACb,iDAAiD,KAAK,CAAC,OAAO,CAAC,WAAW,EAAE,GAAG,EAC/E,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,aAAa,CAAC,EAAE,CACtC,CAAC;QACJ,CAAC;QACD,OAAO;YACL,OAAO,EAAE,MAAM,mBAAmB,CAAC,KAAK,CAAC,MAAM,EAAE,GAAG,CAAC;YACrD,QAAQ,EAAE,GAAG,KAAK,CAAC,OAAO,CAAC,WAAW,EAAE,MAAM;SAC/C,CAAC;IACJ,CAAC;IACD,MAAM,GAAG,CAAC,IAAI,CACZ,eAAe,EACf,4EAA4E,EAC5E,EAAE,GAAG,GAAG,CAAC,WAAW,CAAC,eAAe,CAAC,EAAE,CACxC,CAAC;AACJ,CAAC;AAED,SAAS,mBAAmB,CAAC,GAAW,EAAE,GAAQ;IAChD,OAAO,SAAS,CAAC,GAAG,EAAE,GAAG,EAAE;QACzB,SAAS,EAAE,8BAA8B;QACzC,KAAK,EAAE,iBAAiB;QACxB,WAAW,EAAE,GAAG;QAChB,UAAU,EAAE,CAAC;KACd,CAAC,CAAC;AACL,CAAC"}
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@@ -29,9 +29,11 @@ export declare const searchStructures: import("@cyanheads/mcp-ts-core").ToolDefi
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resolution: "resolution";
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30
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}>>>;
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31
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limit: z.ZodDefault<z.ZodNumber>;
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32
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+
start: z.ZodDefault<z.ZodNumber>;
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}, z.core.$strip>, z.ZodObject<{
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hits: z.ZodArray<z.ZodObject<{
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id: z.ZodString;
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+
entityId: z.ZodOptional<z.ZodString>;
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source: z.ZodEnum<{
|
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experimental: "experimental";
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predicted: "predicted";
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@@ -57,8 +59,13 @@ export declare const searchStructures: import("@cyanheads/mcp-ts-core").ToolDefi
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}, z.core.$strip>, readonly [{
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readonly reason: "no_criteria";
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readonly code: JsonRpcErrorCode.InvalidParams;
|
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60
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-
readonly when: "No query, sequence, or
|
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61
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-
readonly recovery: "Provide a free-text query,
|
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+
readonly when: "No query, sequence, organism, method, or maximum resolution was provided — nothing to search on.";
|
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63
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+
readonly recovery: "Provide a free-text query, protein sequence, organism name, experimental method, or maximum resolution.";
|
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64
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+
}, {
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65
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+
readonly reason: "sequence_modifier_without_sequence";
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66
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+
readonly code: JsonRpcErrorCode.InvalidParams;
|
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67
|
+
readonly when: "min_identity or max_evalue was supplied with no sequence, so the threshold would never reach a sequence search.";
|
|
68
|
+
readonly recovery: "Add a sequence to run a similarity search these thresholds can filter, or drop min_identity and max_evalue and search on the remaining criteria.";
|
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62
69
|
}, {
|
|
63
70
|
readonly reason: "duplicate_dimension";
|
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64
71
|
readonly code: JsonRpcErrorCode.InvalidParams;
|
|
@@ -66,6 +73,8 @@ export declare const searchStructures: import("@cyanheads/mcp-ts-core").ToolDefi
|
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|
66
73
|
readonly recovery: "List each facet dimension at most once; drop the repeated value and re-call.";
|
|
67
74
|
}], {
|
|
68
75
|
readonly totalCount: z.ZodNumber;
|
|
76
|
+
readonly start: z.ZodNumber;
|
|
77
|
+
readonly nextStart: z.ZodOptional<z.ZodNumber>;
|
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69
78
|
readonly effectiveQuery: z.ZodOptional<z.ZodString>;
|
|
70
79
|
readonly notice: z.ZodOptional<z.ZodString>;
|
|
71
80
|
}>;
|
|
@@ -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;
|
|
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;AAwDjE,eAAO,MAAM,gBAAgB;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAsR3B,CAAC"}
|
|
@@ -30,6 +30,24 @@ function isPredictedId(id) {
|
|
|
30
30
|
function accessionFromCsm(id) {
|
|
31
31
|
return /AF_AF([A-Z0-9]+?)F\d+$/i.exec(id)?.[1]?.toUpperCase();
|
|
32
32
|
}
|
|
33
|
+
/**
|
|
34
|
+
* Advisory for the facet dimensions the bucket cap sliced, naming every one of
|
|
35
|
+
* them rather than the first. The cap here is fixed server-side with no per-call
|
|
36
|
+
* override, so the route to the long tail is another tool: every dimension this
|
|
37
|
+
* tool facets is also a `protein_analyze_collection` `group_by` value, and that
|
|
38
|
+
* tool takes a `bucket_limit` up to 500.
|
|
39
|
+
*
|
|
40
|
+
* A sequence search has no such route — `protein_analyze_collection` has no
|
|
41
|
+
* sequence input, so it cannot reproduce the result set the facet describes.
|
|
42
|
+
* Pointing there would hand back a different distribution under the same name,
|
|
43
|
+
* so that case is told to narrow the request instead.
|
|
44
|
+
*/
|
|
45
|
+
function truncationNotice(dimensions, cap, sequenceSearch) {
|
|
46
|
+
const named = `${dimensions.join(' and ')} ${dimensions.length > 1 ? 'were' : 'was'} capped at ${cap} buckets`;
|
|
47
|
+
return sequenceSearch
|
|
48
|
+
? `${named}. protein_analyze_collection cannot reproduce a sequence search, so narrow this request instead: drop sequence, or add organism, method, max_resolution, or query filters to shrink the distribution before the cap.`
|
|
49
|
+
: `${named}. Call protein_analyze_collection with ${dimensions.length > 1 ? 'each dimension' : 'that dimension'} in group_by and a bucket_limit above ${cap} (up to 500) to reach the long tail.`;
|
|
50
|
+
}
|
|
33
51
|
export const searchStructures = tool('protein_search_structures', {
|
|
34
52
|
title: 'protein-mcp-server: search structures',
|
|
35
53
|
description: 'Search experimental (PDB) and predicted (computed-model) protein structures by free text, ' +
|
|
@@ -46,8 +64,14 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
46
64
|
{
|
|
47
65
|
reason: 'no_criteria',
|
|
48
66
|
code: JsonRpcErrorCode.InvalidParams,
|
|
49
|
-
when: 'No query, sequence, or
|
|
50
|
-
recovery: 'Provide a free-text query,
|
|
67
|
+
when: 'No query, sequence, organism, method, or maximum resolution was provided — nothing to search on.',
|
|
68
|
+
recovery: 'Provide a free-text query, protein sequence, organism name, experimental method, or maximum resolution.',
|
|
69
|
+
},
|
|
70
|
+
{
|
|
71
|
+
reason: 'sequence_modifier_without_sequence',
|
|
72
|
+
code: JsonRpcErrorCode.InvalidParams,
|
|
73
|
+
when: 'min_identity or max_evalue was supplied with no sequence, so the threshold would never reach a sequence search.',
|
|
74
|
+
recovery: 'Add a sequence to run a similarity search these thresholds can filter, or drop min_identity and max_evalue and search on the remaining criteria.',
|
|
51
75
|
},
|
|
52
76
|
{
|
|
53
77
|
reason: 'duplicate_dimension',
|
|
@@ -83,12 +107,12 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
83
107
|
.min(0)
|
|
84
108
|
.max(1)
|
|
85
109
|
.optional()
|
|
86
|
-
.describe('Minimum sequence identity (0–1) for a sequence search. Default 0.'),
|
|
110
|
+
.describe('Minimum sequence identity (0–1) for a sequence search. Requires sequence — supplying it without one is rejected, since the threshold would never reach RCSB. Default 0.'),
|
|
87
111
|
max_evalue: z
|
|
88
112
|
.number()
|
|
89
113
|
.positive()
|
|
90
114
|
.optional()
|
|
91
|
-
.describe('Maximum E-value for a sequence search. Default 1.'),
|
|
115
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+
.describe('Maximum E-value for a sequence search. Requires sequence — supplying it without one is rejected, since the threshold would never reach RCSB. Default 1.'),
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92
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content_type: z
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93
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.enum(['experimental', 'predicted', 'all'])
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.default('all')
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@@ -98,12 +122,22 @@ export const searchStructures = tool('protein_search_structures', {
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122
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.optional()
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123
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.describe('Optional dimensions to summarize as a facet breakdown alongside the hits. Each dimension at most once; repeating one is rejected.'),
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100
124
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limit: z.number().int().min(1).max(100).default(25).describe('Maximum hits to return (1–100).'),
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+
start: z
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126
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+
.number()
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127
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+
.int()
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128
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+
.min(0)
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+
.default(0)
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+
.describe('Zero-based result offset. Combine with limit to retrieve later pages.'),
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101
131
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}),
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102
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output: z.object({
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hits: z
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.array(z
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135
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.object({
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id: z.string().describe('Structure identifier (PDB entry ID or computed-model ID).'),
|
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+
entityId: z
|
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138
|
+
.string()
|
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139
|
+
.optional()
|
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140
|
+
.describe('Matched polymer-entity ID for experimental sequence hits; id remains the chainable PDB entry ID.'),
|
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107
141
|
source: z
|
|
108
142
|
.enum(['experimental', 'predicted'])
|
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109
143
|
.describe('Which universe the hit came from.'),
|
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@@ -135,6 +169,11 @@ export const searchStructures = tool('protein_search_structures', {
|
|
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135
169
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}),
|
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136
170
|
enrichment: {
|
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137
171
|
totalCount: z.number().describe('Total matches upstream before pagination.'),
|
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172
|
+
start: z.number().describe('Zero-based offset of the returned page.'),
|
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173
|
+
nextStart: z
|
|
174
|
+
.number()
|
|
175
|
+
.optional()
|
|
176
|
+
.describe('Offset for the next page; absent on the final or past-end page.'),
|
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138
177
|
effectiveQuery: z.string().optional().describe('Echoed text query for follow-up calls.'),
|
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139
178
|
notice: z
|
|
140
179
|
.string()
|
|
@@ -142,11 +181,27 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
142
181
|
.describe('Advisory note (empty results, predicted-search caveats, truncation, facet dimensions whose buckets cover materially less than totalCount). Carries every applicable advisory in one string.'),
|
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143
182
|
},
|
|
144
183
|
async handler(input, ctx) {
|
|
145
|
-
if (!input.query &&
|
|
146
|
-
|
|
184
|
+
if (!input.query &&
|
|
185
|
+
!input.sequence &&
|
|
186
|
+
!input.organism &&
|
|
187
|
+
!input.method &&
|
|
188
|
+
typeof input.max_resolution !== 'number') {
|
|
189
|
+
throw ctx.fail('no_criteria', 'Provide a query, sequence, organism, method, or maximum resolution to search on.', {
|
|
147
190
|
...ctx.recoveryFor('no_criteria'),
|
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191
|
});
|
|
149
192
|
}
|
|
193
|
+
// buildQuery() reads these two only inside its sequence branch, so without a
|
|
194
|
+
// sequence they never reach RCSB and the response looks like a filtered search
|
|
195
|
+
// that was never filtered. Rejected here rather than in the schema so the
|
|
196
|
+
// caller gets a data.reason and the declared recovery hint alongside -32602.
|
|
197
|
+
const sequenceModifiers = [
|
|
198
|
+
typeof input.min_identity === 'number' ? 'min_identity' : undefined,
|
|
199
|
+
typeof input.max_evalue === 'number' ? 'max_evalue' : undefined,
|
|
200
|
+
].filter((name) => name !== undefined);
|
|
201
|
+
if (!input.sequence && sequenceModifiers.length > 0) {
|
|
202
|
+
const many = sequenceModifiers.length > 1;
|
|
203
|
+
throw ctx.fail('sequence_modifier_without_sequence', `${sequenceModifiers.join(' and ')} ${many ? 'are sequence-search thresholds' : 'is a sequence-search threshold'}, but this request has no sequence — ${many ? 'they' : 'it'} would never reach RCSB.`, { ...ctx.recoveryFor('sequence_modifier_without_sequence') });
|
|
204
|
+
}
|
|
150
205
|
// RCSB collapses two identically-named facet requests into one raw facet, and
|
|
151
206
|
// the attribute-keyed lookup maps both specs back onto it — a repeated
|
|
152
207
|
// dimension would return the same breakdown twice and double-count on any sum.
|
|
@@ -168,6 +223,7 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
168
223
|
...(typeof input.max_evalue === 'number' ? { maxEvalue: input.max_evalue } : {}),
|
|
169
224
|
contentType: CONTENT_TYPE_SCOPES[input.content_type],
|
|
170
225
|
limit: input.limit,
|
|
226
|
+
start: input.start,
|
|
171
227
|
}, ctx, facetSpecs);
|
|
172
228
|
const experimentalIds = [
|
|
173
229
|
...new Set(result.hits.filter((h) => !isPredictedId(h.id)).map((h) => entryIdOf(h.id))),
|
|
@@ -177,18 +233,27 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
177
233
|
for (const meta of await rcsb.getEntries(experimentalIds, ctx))
|
|
178
234
|
metaById.set(meta.id, meta);
|
|
179
235
|
}
|
|
180
|
-
const hits = result.hits.map((h) => toHit(h, metaById));
|
|
236
|
+
const hits = result.hits.map((h) => toHit(h, metaById, Boolean(input.sequence)));
|
|
181
237
|
const facets = result.facets?.map((f) => toFacetOutput(f, cfg.facetBucketCap, result.total));
|
|
182
238
|
ctx.enrich.total(result.total);
|
|
239
|
+
const nextStart = input.start + hits.length;
|
|
240
|
+
ctx.enrich({
|
|
241
|
+
start: input.start,
|
|
242
|
+
...(nextStart < result.total ? { nextStart } : {}),
|
|
243
|
+
});
|
|
183
244
|
if (input.query)
|
|
184
245
|
ctx.enrich.echo(input.query);
|
|
185
|
-
// `notice` is a single last-wins field, so the zero-hit advice
|
|
186
|
-
// fragment per under-covered facet dimension compose into ONE string.
|
|
246
|
+
// `notice` is a single last-wins field, so the zero-hit advice, the capped-facet
|
|
247
|
+
// advice, and one fragment per under-covered facet dimension compose into ONE string.
|
|
187
248
|
const notices = [];
|
|
188
249
|
if (hits.length === 0)
|
|
189
250
|
notices.push(ZERO_HIT_NOTICE[input.content_type]);
|
|
190
|
-
if (facets)
|
|
251
|
+
if (facets) {
|
|
252
|
+
const capped = facets.filter((f) => f.truncated).map((f) => f.dimension);
|
|
253
|
+
if (capped.length > 0)
|
|
254
|
+
notices.push(truncationNotice(capped, cfg.facetBucketCap, Boolean(input.sequence)));
|
|
191
255
|
notices.push(...coverageNotices(facets, result.total));
|
|
256
|
+
}
|
|
192
257
|
if (notices.length > 0)
|
|
193
258
|
ctx.enrich.notice(notices.join(' '));
|
|
194
259
|
return { hits, ...(facets ? { facets } : {}) };
|
|
@@ -200,6 +265,7 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
200
265
|
if (h.title)
|
|
201
266
|
lines.push(h.title);
|
|
202
267
|
const meta = [
|
|
268
|
+
h.entityId ? `**Entity:** ${h.entityId}` : null,
|
|
203
269
|
h.method ? `**Method:** ${h.method}` : null,
|
|
204
270
|
typeof h.resolution === 'number' ? `**Resolution:** ${h.resolution} Å` : null,
|
|
205
271
|
h.organism ? `**Organism:** ${h.organism}` : null,
|
|
@@ -217,7 +283,7 @@ export const searchStructures = tool('protein_search_structures', {
|
|
|
217
283
|
},
|
|
218
284
|
});
|
|
219
285
|
/** Build one output hit, folding in enrichment metadata when available. */
|
|
220
|
-
function toHit(hit, metaById) {
|
|
286
|
+
function toHit(hit, metaById, sequenceSearch) {
|
|
221
287
|
if (isPredictedId(hit.id)) {
|
|
222
288
|
const accession = accessionFromCsm(hit.id);
|
|
223
289
|
return {
|
|
@@ -227,9 +293,11 @@ function toHit(hit, metaById) {
|
|
|
227
293
|
...(accession ? { uniprotAccession: accession } : {}),
|
|
228
294
|
};
|
|
229
295
|
}
|
|
230
|
-
const
|
|
296
|
+
const entryId = entryIdOf(hit.id);
|
|
297
|
+
const meta = metaById.get(entryId);
|
|
231
298
|
return {
|
|
232
|
-
id: hit.id,
|
|
299
|
+
id: sequenceSearch ? entryId : hit.id,
|
|
300
|
+
...(sequenceSearch ? { entityId: hit.id } : {}),
|
|
233
301
|
source: 'experimental',
|
|
234
302
|
score: hit.score,
|
|
235
303
|
...(meta?.title ? { title: meta.title } : {}),
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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@@ -17,6 +17,7 @@ export declare const trackLigands: import("@cyanheads/mcp-ts-core").ToolDefiniti
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17
17
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comp_id: z.ZodOptional<z.ZodString>;
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|
18
18
|
pdb_id: z.ZodOptional<z.ZodString>;
|
|
19
19
|
limit: z.ZodDefault<z.ZodNumber>;
|
|
20
|
+
start: z.ZodDefault<z.ZodNumber>;
|
|
20
21
|
}, z.core.$strip>, z.ZodObject<{
|
|
21
22
|
mode: z.ZodEnum<{
|
|
22
23
|
binding_site: "binding_site";
|
|
@@ -59,6 +60,8 @@ export declare const trackLigands: import("@cyanheads/mcp-ts-core").ToolDefiniti
|
|
|
59
60
|
readonly recovery: "Use mode \"find_ligand\" to resolve a name to a component ID first, then confirm the ligand is present in the structure via protein_get_structure.";
|
|
60
61
|
}], {
|
|
61
62
|
readonly totalCount: z.ZodOptional<z.ZodNumber>;
|
|
63
|
+
readonly start: z.ZodOptional<z.ZodNumber>;
|
|
64
|
+
readonly nextStart: z.ZodOptional<z.ZodNumber>;
|
|
62
65
|
readonly resolvedCompId: z.ZodOptional<z.ZodString>;
|
|
63
66
|
readonly notice: z.ZodOptional<z.ZodString>;
|
|
64
67
|
}>;
|
|
@@ -1 +1 @@
|
|
|
1
|
-
{"version":3,"file":"track-ligands.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/track-ligands.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AA0CjE,eAAO,MAAM,YAAY
|
|
1
|
+
{"version":3,"file":"track-ligands.tool.d.ts","sourceRoot":"","sources":["../../../../src/mcp-server/tools/definitions/track-ligands.tool.ts"],"names":[],"mappings":"AAAA;;;;;;GAMG;AAEH,OAAO,EAAQ,CAAC,EAAE,MAAM,wBAAwB,CAAC;AACjD,OAAO,EAAE,gBAAgB,EAAE,MAAM,+BAA+B,CAAC;AA0CjE,eAAO,MAAM,YAAY;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;;EAgQvB,CAAC"}
|
|
@@ -82,6 +82,12 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
82
82
|
.max(100)
|
|
83
83
|
.default(25)
|
|
84
84
|
.describe('Maximum results to return (1–100).'),
|
|
85
|
+
start: z
|
|
86
|
+
.number()
|
|
87
|
+
.int()
|
|
88
|
+
.min(0)
|
|
89
|
+
.default(0)
|
|
90
|
+
.describe('Zero-based result offset (mode structures_with_ligand only).'),
|
|
85
91
|
}),
|
|
86
92
|
output: z.object({
|
|
87
93
|
mode: z
|
|
@@ -113,6 +119,14 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
113
119
|
.number()
|
|
114
120
|
.optional()
|
|
115
121
|
.describe('Total upstream matches before pagination (structures_with_ligand).'),
|
|
122
|
+
start: z
|
|
123
|
+
.number()
|
|
124
|
+
.optional()
|
|
125
|
+
.describe('Zero-based offset of the structures_with_ligand result page.'),
|
|
126
|
+
nextStart: z
|
|
127
|
+
.number()
|
|
128
|
+
.optional()
|
|
129
|
+
.describe('Offset for the next structures_with_ligand page; absent on the final or past-end page.'),
|
|
116
130
|
resolvedCompId: z.string().optional().describe('The chemical component ID used to query.'),
|
|
117
131
|
notice: z
|
|
118
132
|
.string()
|
|
@@ -161,9 +175,14 @@ export const trackLigands = tool('protein_track_ligands', {
|
|
|
161
175
|
throw ctx.fail('missing_param', 'mode structures_with_ligand requires a "comp_id".', {
|
|
162
176
|
...ctx.recoveryFor('missing_param'),
|
|
163
177
|
});
|
|
164
|
-
const result = await rcsb.searchByLigand(compId, { limit: input.limit }, ctx);
|
|
178
|
+
const result = await rcsb.searchByLigand(compId, { limit: input.limit, start: input.start }, ctx);
|
|
165
179
|
ctx.enrich.total(result.total);
|
|
166
|
-
|
|
180
|
+
const nextStart = input.start + result.hits.length;
|
|
181
|
+
ctx.enrich({
|
|
182
|
+
resolvedCompId: compId,
|
|
183
|
+
start: input.start,
|
|
184
|
+
...(nextStart < result.total ? { nextStart } : {}),
|
|
185
|
+
});
|
|
167
186
|
// A valid component with zero containing structures is an empty result set,
|
|
168
187
|
// not a not-found — mirrors protein_search_structures' empty-hits behavior.
|
|
169
188
|
if (result.hits.length === 0) {
|
|
@@ -1 +1 @@
|
|
|
1
|
-
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@@ -45,6 +45,25 @@ export declare const FACET_DIMENSIONS: {
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45
45
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export type FacetDimensionName = keyof typeof FACET_DIMENSIONS;
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46
46
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/** All supported dimension names (for Zod enums). */
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47
47
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export declare const FACET_DIMENSION_NAMES: [FacetDimensionName, ...FacetDimensionName[]];
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48
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-
/**
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48
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+
/** The histogram / date-histogram dimensions, in enum order — the set an `interval` can reach. */
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49
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+
export declare const INTERVAL_DIMENSION_NAMES: ("method" | "molecular_weight" | "organism" | "polymer_type" | "release_year" | "resolution")[];
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50
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+
/**
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51
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+
* Which requested dimension can consume an `interval` override, or `undefined`
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52
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+
* when neither can. Compatibility is by value type rather than merely "not
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53
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+
* terms": a numeric bin width belongs to a `histogram` dimension, the `year`
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54
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+
* period to a `date_histogram` one. The primary position wins when both could
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55
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+
* take it, so an ambiguous override lands where the caller can predict.
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56
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+
*/
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57
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+
export declare function intervalTarget(interval: number | string, dimension: FacetDimensionName, child?: FacetDimensionName): FacetDimensionName | undefined;
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58
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+
/**
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59
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+
* Build a {@link FacetSpec} for a dimension, with an optional interval override
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60
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+
* and nested child. The override reaches whichever of the two positions can
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61
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+
* consume it ({@link intervalTarget}) — RCSB honours a per-position `interval`
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62
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+
* on a nested facet, so a histogram child is not stuck on its default just
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63
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+
* because the parent aggregates by terms. The position that cannot consume it
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64
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+
* keeps its own default, and an override no position accepts is dropped rather
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65
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+
* than sent upstream; callers that must reject that case ask
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66
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+
* {@link intervalTarget} first.
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*/
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export declare function buildFacetSpec(dimension: FacetDimensionName, interval?: number | string, child?: FacetDimensionName): FacetSpec;
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//# sourceMappingURL=facets.d.ts.map
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@@ -1 +1 @@
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-
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1
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{"version":3,"file":"facets.d.ts","sourceRoot":"","sources":["../../../src/services/rcsb/facets.ts"],"names":[],"mappings":"AAAA;;;;;GAKG;AAEH,OAAO,KAAK,EAAE,SAAS,EAAE,MAAM,mBAAmB,CAAC;AAWnD,gFAAgF;AAChF,eAAO,MAAM,gBAAgB;;iBAEzB,SAAS,EAAE,cAAc;iBACzB,WAAW,EAAE,OAAO;iBACpB,KAAK,EAAE,qBAAqB;;;iBAG5B,SAAS,EAAE,kDAAkD;iBAC7D,WAAW,EAAE,OAAO;iBACpB,KAAK,EAAE,iBAAiB;;;iBAGxB,SAAS,EAAE,qCAAqC;iBAChD,WAAW,EAAE,OAAO;iBACpB,KAAK,EAAE,qBAAqB;;;iBAG5B,SAAS,EAAE,qCAAqC;iBAChD,WAAW,EAAE,WAAW;iBACxB,eAAe,EAAE,GAAG;iBACpB,KAAK,EAAE,gBAAgB;;;iBAGvB,SAAS,EAAE,0CAA0C;iBACrD,WAAW,EAAE,gBAAgB;iBAC7B,eAAe,EAAE,MAAM;iBACvB,KAAK,EAAE,cAAc;;;iBAGrB,SAAS,EAAE,kCAAkC;iBAC7C,WAAW,EAAE,WAAW;iBACxB,eAAe,EAAE,EAAE;iBACnB,KAAK,EAAE,wBAAwB;;CAEc,CAAC;AAElD,wCAAwC;AACxC,MAAM,MAAM,kBAAkB,GAAG,MAAM,OAAO,gBAAgB,CAAC;AAE/D,qDAAqD;AACrD,eAAO,MAAM,qBAAqB,EAAoC,CACpE,kBAAkB,EAClB,GAAG,kBAAkB,EAAE,CACxB,CAAC;AAEF,kGAAkG;AAClG,eAAO,MAAM,wBAAwB,iGAEpC,CAAC;AAEF;;;;;;GAMG;AACH,wBAAgB,cAAc,CAC5B,QAAQ,EAAE,MAAM,GAAG,MAAM,EACzB,SAAS,EAAE,kBAAkB,EAC7B,KAAK,CAAC,EAAE,kBAAkB,GACzB,kBAAkB,GAAG,SAAS,CAKhC;AAgBD;;;;;;;;;GASG;AACH,wBAAgB,cAAc,CAC5B,SAAS,EAAE,kBAAkB,EAC7B,QAAQ,CAAC,EAAE,MAAM,GAAG,MAAM,EAC1B,KAAK,CAAC,EAAE,kBAAkB,GACzB,SAAS,CAMX"}
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@@ -42,8 +42,25 @@ export const FACET_DIMENSIONS = {
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};
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/** All supported dimension names (for Zod enums). */
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export const FACET_DIMENSION_NAMES = Object.keys(FACET_DIMENSIONS);
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-
/**
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-
export
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+
/** The histogram / date-histogram dimensions, in enum order — the set an `interval` can reach. */
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+
export const INTERVAL_DIMENSION_NAMES = FACET_DIMENSION_NAMES.filter((d) => FACET_DIMENSIONS[d].aggregation !== 'terms');
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47
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+
/**
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48
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+
* Which requested dimension can consume an `interval` override, or `undefined`
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49
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+
* when neither can. Compatibility is by value type rather than merely "not
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+
* terms": a numeric bin width belongs to a `histogram` dimension, the `year`
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+
* period to a `date_histogram` one. The primary position wins when both could
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+
* take it, so an ambiguous override lands where the caller can predict.
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+
*/
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54
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+
export function intervalTarget(interval, dimension, child) {
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55
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+
const wanted = typeof interval === 'number' ? 'histogram' : 'date_histogram';
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+
if (FACET_DIMENSIONS[dimension].aggregation === wanted)
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+
return dimension;
|
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58
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+
if (child && FACET_DIMENSIONS[child].aggregation === wanted)
|
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+
return child;
|
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60
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+
return undefined;
|
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61
|
+
}
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62
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+
/** Build one position's {@link FacetSpec}, falling back to its default bin width or period. */
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63
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+
function specFor(dimension, interval) {
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47
64
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const def = FACET_DIMENSIONS[dimension];
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48
65
|
const resolvedInterval = interval ?? def.defaultInterval;
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49
66
|
return {
|
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@@ -53,7 +70,23 @@ export function buildFacetSpec(dimension, interval, child) {
|
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53
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...(def.aggregation !== 'terms' && resolvedInterval !== undefined
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54
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? { interval: resolvedInterval }
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55
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: {}),
|
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56
|
-
|
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73
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+
};
|
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+
}
|
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75
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+
/**
|
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76
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+
* Build a {@link FacetSpec} for a dimension, with an optional interval override
|
|
77
|
+
* and nested child. The override reaches whichever of the two positions can
|
|
78
|
+
* consume it ({@link intervalTarget}) — RCSB honours a per-position `interval`
|
|
79
|
+
* on a nested facet, so a histogram child is not stuck on its default just
|
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80
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+
* because the parent aggregates by terms. The position that cannot consume it
|
|
81
|
+
* keeps its own default, and an override no position accepts is dropped rather
|
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82
|
+
* than sent upstream; callers that must reject that case ask
|
|
83
|
+
* {@link intervalTarget} first.
|
|
84
|
+
*/
|
|
85
|
+
export function buildFacetSpec(dimension, interval, child) {
|
|
86
|
+
const target = interval === undefined ? undefined : intervalTarget(interval, dimension, child);
|
|
87
|
+
return {
|
|
88
|
+
...specFor(dimension, target === dimension ? interval : undefined),
|
|
89
|
+
...(child ? { child: specFor(child, target === child ? interval : undefined) } : {}),
|
|
57
90
|
};
|
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58
91
|
}
|
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59
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//# sourceMappingURL=facets.js.map
|