diff --git a/src/mol-model-props/pdbe/structure-quality-report.ts b/src/mol-model-props/pdbe/structure-quality-report.ts index c4e8de13398505ce27a3cc3a94d91cb4c0529cc7..4dfc0465fbb061fb52298aacadcb01b8bfeedcfb 100644 --- a/src/mol-model-props/pdbe/structure-quality-report.ts +++ b/src/mol-model-props/pdbe/structure-quality-report.ts @@ -33,7 +33,7 @@ export namespace StructureQualityReport { id: Column.Schema.int, ...mmCIF_residueId_schema, pdbx_PDB_model_num: Column.Schema.int, - issue_group_id: Column.Schema.int + issue_type_group_id: Column.Schema.int }, pdbe_structure_quality_report_issue_types: { group_id: Column.Schema.int, @@ -129,7 +129,7 @@ export namespace StructureQualityReport { const _structure_quality_report_issues_fields = CifWriter.fields<number, ReportExportContext['models'][0]>() .index('id') .many(residueIdFields((i, d) => d.elements[i], { includeModelNum: true })) - .int('group_id', (i, d) => d.groupId[i]) + .int('issue_type_group_id', (i, d) => d.groupId[i]) .getFields(); interface ReportExportContext { @@ -208,18 +208,16 @@ function createIssueMapFromCif(modelData: Model, groupData: Table<typeof StructureQualityReport.Schema.pdbe_structure_quality_report_issue_types>): StructureQualityReport.IssueMap | undefined { const ret = new Map<ResidueIndex, string[]>(); - const { label_entity_id, label_asym_id, auth_seq_id, pdbx_PDB_ins_code, issue_group_id, pdbx_PDB_model_num, _rowCount } = residueData; + const { label_entity_id, label_asym_id, auth_seq_id, pdbx_PDB_ins_code, issue_type_group_id, pdbx_PDB_model_num, _rowCount } = residueData; const groups = parseIssueTypes(groupData); for (let i = 0; i < _rowCount; i++) { if (pdbx_PDB_model_num.value(i) !== modelData.modelNum) continue; const idx = modelData.atomicHierarchy.index.findResidue(label_entity_id.value(i), label_asym_id.value(i), auth_seq_id.value(i), pdbx_PDB_ins_code.value(i)); - ret.set(idx, groups.get(issue_group_id.value(i))!); + ret.set(idx, groups.get(issue_type_group_id.value(i))!); } - console.log(ret); - return IndexedCustomProperty.fromResidueMap(ret); } diff --git a/src/servers/model/test.ts b/src/servers/model/test.ts index 7fb5ee777bb1821565ef8b922b56f0090697d15e..58dc7414865a62af1f384d04bbdaa276a16f00ae 100644 --- a/src/servers/model/test.ts +++ b/src/servers/model/test.ts @@ -34,22 +34,28 @@ function wrapFile(fn: string) { return w; } -const basePath = path.join(__dirname, '..', '..', '..', '..') -const examplesPath = path.join(basePath, 'examples') -const outPath = path.join(basePath, 'build', 'test') +export const basePath = path.join(__dirname, '..', '..', '..', '..') +export const examplesPath = path.join(basePath, 'examples') +export const outPath = path.join(basePath, 'build', 'test') if (!fs.existsSync(outPath)) fs.mkdirSync(outPath); async function run() { try { // const testFile = '1crn.cif' + // const testFile = '1grm_updated.cif' + // const testFile = 'C:/Projects/mol-star/molstar-proto/build/test/in/1grm_updated.cif' + // const request = createJob({ + // entryId: testFile, + // queryName: 'full', + // queryParams: { }, + // }); const testFile = '1grm_updated.cif' - //const testFile = 'C:/Projects/mol-star/molstar-proto/build/test/1grm_updated.cif' const request = createJob({ entryId: path.join(examplesPath, testFile), queryName: 'full', - queryParams: { }, - // options: { modelNums: [ 2, 3 ] } + queryParams: { } }); + // const request = createJob({ // entryId: path.join(examplesPath, testFile), // queryName: 'atoms', @@ -67,6 +73,7 @@ async function run() { // }); const encoder = await resolveJob(request); const writer = wrapFile(path.join(outPath, testFile)); + // const writer = wrapFile(path.join(outPath, '1grm_test.cif')); encoder.writeTo(writer); writer.end(); } catch (e) {