@platforma-open/milaboratories.3d-structure-prediction.workflow 1.0.8 → 1.1.1

package/.turbo/turbo-build.log

@@ -1,6 +1,6 @@
  WARN  Issue while reading "/home/runner/work/3d-structure-prediction/3d-structure-prediction/.npmrc". Failed to replace env in config: ${NPMJS_TOKEN}
 
-> @platforma-open/milaboratories.3d-structure-prediction.workflow@1.0.8 build /home/runner/work/3d-structure-prediction/3d-structure-prediction/workflow
+> @platforma-open/milaboratories.3d-structure-prediction.workflow@1.1.1 build /home/runner/work/3d-structure-prediction/3d-structure-prediction/workflow
 > shx rm -rf dist && pl-tengo check && pl-tengo build
 
   info: Skipping unknown file type: wf.test.ts

package/CHANGELOG.md

@@ -1,5 +1,17 @@
 # @platforma-open/milaboratories.3d-structure-prediction.workflow
 
+## 1.1.1
+
+### Patch Changes
+
+- 0979056: Species selector now starts unset and is genuinely required — removed the implicit "human" default and added an `.args()` gate so Run stays disabled until the user picks a species. Existing pre-species projects keep migrating to "human" so their Run stays unlocked. Accuracy-guidance banners no longer render with an empty species.
+
+## 1.1.0
+
+### Minor Changes
+
+- 35caf17: Make subset columns (`confident`, `predictionSuccessful`) distinguishable per block instance. The spec domain now carries `pl7.app/structure/prediction/blockId`, so two 3D-prediction instances on the same dataset no longer collapse into one entry in downstream dataset selectors. The trace label uses the instance's `customBlockLabel` / `defaultBlockLabel` instead of the hardcoded `"3D Structure Prediction"`, so consumers can tell instances apart.
+
 ## 1.0.8
 
 ### Patch Changes

package/dist/tengo/lib/structure-cols-conv.lib.tengo

@@ -160,7 +160,7 @@ getPdbsMapSpec := func() {
 
 
 
-getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
+getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName, blockId) {
 	return {
 		axes: [{ column: clonotypeAxisName, spec: clonotypeAxisSpec }],
 		columns: [{
@@ -168,6 +168,7 @@ getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
 			spec: {
 				valueType: "Int",
 				name: "pl7.app/structure/predictionSuccessful",
+				domain: { "pl7.app/structure/prediction/blockId": blockId },
 				annotations: {
 					"pl7.app/label": "All structures",
 					"pl7.app/isSubset": "true",
@@ -181,7 +182,7 @@ getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
 
 
 
-getConfidentSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
+getConfidentSettings := func(clonotypeAxisSpec, clonotypeAxisName, blockId) {
 	return {
 		axes: [{ column: clonotypeAxisName, spec: clonotypeAxisSpec }],
 		columns: [{
@@ -189,6 +190,7 @@ getConfidentSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
 			spec: {
 				valueType: "Int",
 				name: "pl7.app/structure/confident",
+				domain: { "pl7.app/structure/prediction/blockId": blockId },
 				annotations: {
 					"pl7.app/label": "Confident structures",
 					"pl7.app/isSubset": "true",

package/package.json

@@ -1,15 +1,15 @@
 {
   "name": "@platforma-open/milaboratories.3d-structure-prediction.workflow",
-  "version": "1.0.8",
+  "version": "1.1.1",
   "description": "Block Workflow",
   "type": "module",
   "dependencies": {
-    "@platforma-sdk/workflow-tengo": "5.25.0",
+    "@platforma-sdk/workflow-tengo": "6.2.0",
     "@platforma-open/milaboratories.3d-structure-prediction.software": "1.0.6"
   },
   "devDependencies": {
-    "@platforma-sdk/tengo-builder": "3.0.4",
-    "@platforma-sdk/test": "1.77.5"
+    "@platforma-sdk/tengo-builder": "4.0.2",
+    "@platforma-sdk/test": "1.77.19"
   },
   "peerDependencies": {
     "vitest": "*"

package/src/main.tpl.tengo

@@ -167,11 +167,30 @@ wf.body(func(args) {
 	)
 
 	// Trace stamp for every confidence + subset column.
+	traceLabel := args.customBlockLabel
+	if is_undefined(traceLabel) || traceLabel == "" {
+		traceLabel = args.defaultBlockLabel
+	}
+	if is_undefined(traceLabel) || traceLabel == "" {
+		traceLabel = "3D Structure Prediction"
+	}
 	trace := pSpec.makeTrace(datasetSpec, {
 		type: "milaboratories.3d-structure-prediction",
 		id: blockId,
 		importance: 20,
-		label: "3D Structure Prediction"
+		label: traceLabel
+	})
+	confidentTrace := pSpec.makeTrace(datasetSpec, {
+		type: "milaboratories.3d-structure-prediction",
+		id: blockId,
+		importance: 20,
+		label: "Confident structures - " + traceLabel
+	})
+	predictionSuccessfulTrace := pSpec.makeTrace(datasetSpec, {
+		type: "milaboratories.3d-structure-prediction",
+		id: blockId,
+		importance: 20,
+		label: "All structures - " + traceLabel
 	})
 
 	// Confidence pframe — one PColumn per Xsv column declared above.
@@ -205,12 +224,12 @@ wf.body(func(args) {
 
 	predictionSuccessfulPf := xsv.importFile(
 		subsetRun.getFile("subsets.tsv"), "tsv",
-		structureColsConv.getPredictionSuccessfulSettings(clonotypeAxisSpec, clonotypeAxisName),
+		structureColsConv.getPredictionSuccessfulSettings(clonotypeAxisSpec, clonotypeAxisName, blockId),
 		{ splitDataAndSpec: true })
 
 	confidentPf := xsv.importFile(
 		subsetRun.getFile("confident.tsv"), "tsv",
-		structureColsConv.getConfidentSettings(clonotypeAxisSpec, clonotypeAxisName),
+		structureColsConv.getConfidentSettings(clonotypeAxisSpec, clonotypeAxisName, blockId),
 		{ splitDataAndSpec: true })
 
 	// Final structures pframe: confidence + subset columns. The label column
@@ -221,10 +240,10 @@ wf.body(func(args) {
 		finalPfb.add(col.id, trace.inject(out.spec), out.data)
 	}
 	for k, v in predictionSuccessfulPf {
-		finalPfb.add("subset/" + k, trace.inject(v.spec), v.data)
+		finalPfb.add("subset/" + k, predictionSuccessfulTrace.inject(v.spec), v.data)
 	}
 	for k, v in confidentPf {
-		finalPfb.add("subset/" + k, trace.inject(v.spec), v.data)
+		finalPfb.add("subset/" + k, confidentTrace.inject(v.spec), v.data)
 	}
 	finalPf := finalPfb.build()
 

package/src/structure-cols-conv.lib.tengo

@@ -160,7 +160,7 @@ getPdbsMapSpec := func() {
 
 // xsv.importFile settings for the predictionSuccessful subset PColumn —
 // 1 = prediction succeeded (failureReason was null), 0 = failed.
-getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
+getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName, blockId) {
 	return {
 		axes: [{ column: clonotypeAxisName, spec: clonotypeAxisSpec }],
 		columns: [{
@@ -168,6 +168,7 @@ getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
 			spec: {
 				valueType: "Int",
 				name: "pl7.app/structure/predictionSuccessful",
+				domain: { "pl7.app/structure/prediction/blockId": blockId },
 				annotations: {
 					"pl7.app/label": "All structures",
 					"pl7.app/isSubset": "true",
@@ -181,7 +182,7 @@ getPredictionSuccessfulSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
 
 // xsv.importFile settings for the `confident` subset PColumn — 1 when the
 // user-selected confidence metric is ≤ threshold AND prediction succeeded.
-getConfidentSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
+getConfidentSettings := func(clonotypeAxisSpec, clonotypeAxisName, blockId) {
 	return {
 		axes: [{ column: clonotypeAxisName, spec: clonotypeAxisSpec }],
 		columns: [{
@@ -189,6 +190,7 @@ getConfidentSettings := func(clonotypeAxisSpec, clonotypeAxisName) {
 			spec: {
 				valueType: "Int",
 				name: "pl7.app/structure/confident",
+				domain: { "pl7.app/structure/prediction/blockId": blockId },
 				annotations: {
 					"pl7.app/label": "Confident structures",
 					"pl7.app/isSubset": "true",