Higher tolerance for "symmetry operators"

src/mol-math/geometry/symmetry-operator.ts

@@ -21,10 +21,12 @@ namespace SymmetryOperator {
     export const DefaultName = '1_555'
     export const Default: SymmetryOperator = create(DefaultName, Mat4.identity());
 
+    const RotationEpsilon = 0.0001;
+
     export function create(name: string, matrix: Mat4, hkl?: number[]): SymmetryOperator {
         const _hkl = hkl ? Vec3.create(hkl[0], hkl[1], hkl[2]) : Vec3.zero();
         if (Mat4.isIdentity(matrix)) return { name, matrix, inverse: Mat4.identity(), isIdentity: true, hkl: _hkl };
-        if (!Mat4.isRotationAndTranslation(matrix)) throw new Error(`Symmetry operator (${name}) must be a composition of rotation and translation.`);
+        if (!Mat4.isRotationAndTranslation(matrix, RotationEpsilon)) throw new Error(`Symmetry operator (${name}) must be a composition of rotation and translation.`);
         return { name, matrix, inverse: Mat4.invert(Mat4.zero(), matrix), isIdentity: false, hkl: _hkl };
     }
 

src/perf-tests/structure.ts

@@ -241,9 +241,11 @@ export namespace PropertyAccess {
         console.log(to_mmCIF('test', s));
     }
 
-    export function testAssembly(s: Structure) {
+    export function testAssembly(id: string, s: Structure) {
+        console.time('assembly')
         const a = Symmetry.buildAssembly(s, '1');
-        fs.writeFileSync('e:/test/molstar/1hrv_assembly.cif', to_mmCIF('test', a, false));
+        console.timeEnd('assembly')
+        fs.writeFileSync(`e:/test/molstar/${id}_assembly.bcif`, to_mmCIF(id, a, true));
         console.log('exported');
         //write(a);
     }
@@ -252,12 +254,12 @@ export namespace PropertyAccess {
         //const { structures, models, mmcif } = await readCIF('./examples/1cbs_full.bcif');
         //const { structures, models, mmcif } = await readCIF('e:/test/quick/3j3q_full.bcif');
         //const { structures, models, mmcif } = await readCIF('e:/test/quick/1cbs_updated.cif');
-        const { structures, models/*, mmcif*/ } = await readCIF('e:/test/quick/1hrv_updated.cif');
+        const { structures, models/*, mmcif*/ } = await readCIF('e:/test/quick/5j7v_updated.cif');
 
         //console.log(mmcif.pdbx_struct_oper_list.matrix.toArray());
         // console.log(mmcif.pdbx_struct_oper_list.vector.toArray());
 
-        testAssembly(structures[0]);
+        testAssembly('5j7v', structures[0]);
         throw '';
 
         console.log(models[0].symmetry.assemblies);