mol-model: mmCIF export omit symmetry/asm related categories for "generated" structures

src/mol-model/structure/export/categories/utils.ts

@@ -43,13 +43,14 @@ export function getUniqueEntityIndicesFromStructures(structures: Structure[]): R
     return ret.array;
 }
 
-export function copy_mmCif_category(name: keyof mmCIF_Schema, condition?: (model: Model) => boolean): CifWriter.Category<CifExportContext> {
+export function copy_mmCif_category(name: keyof mmCIF_Schema, condition?: (structure: Structure) => boolean): CifWriter.Category<CifExportContext> {
     return {
         name,
         instance({ structures }) {
+            if (condition && !condition(structures[0])) return CifWriter.Category.Empty;
+
             const model = structures[0].model;
             if (model.sourceData.kind !== 'mmCIF') return CifWriter.Category.Empty;
-            if (condition && !condition(model)) return CifWriter.Category.Empty;
 
             const table = model.sourceData.data[name];
             if (!table || !table._rowCount) return CifWriter.Category.Empty;

src/mol-model/structure/export/mmcif.ts

@@ -43,6 +43,10 @@ const _entity: CifCategory<CifExportContext> = {
     }
 }
 
+function isWithoutSymmetry(structure: Structure) {
+    return structure.units.every(u => u.conformation.operator.isIdentity)
+}
+
 const Categories = [
     // Basics
     copy_mmCif_category('entry'),
@@ -50,13 +54,13 @@ const Categories = [
     _entity,
 
     // Symmetry
-    copy_mmCif_category('cell'),
-    copy_mmCif_category('symmetry'),
+    copy_mmCif_category('cell', isWithoutSymmetry),
+    copy_mmCif_category('symmetry', isWithoutSymmetry),
 
     // Assemblies
-    copy_mmCif_category('pdbx_struct_assembly'),
-    copy_mmCif_category('pdbx_struct_assembly_gen'),
-    copy_mmCif_category('pdbx_struct_oper_list'),
+    copy_mmCif_category('pdbx_struct_assembly', isWithoutSymmetry),
+    copy_mmCif_category('pdbx_struct_assembly_gen', isWithoutSymmetry),
+    copy_mmCif_category('pdbx_struct_oper_list', isWithoutSymmetry),
 
     // Secondary structure
     _struct_conf,