From fe0d4dc11e2d3ca0fa8498c1807fe9bdcc7ea1bf Mon Sep 17 00:00:00 2001
From: Alexander Rose <alexander.rose@weirdbyte.de>
Date: Sat, 18 Dec 2021 15:24:52 -0800
Subject: [PATCH] warn (not throw) about erroneous symmetry matrix
- #303
---
CHANGELOG.md | 1 +
src/mol-math/geometry/symmetry-operator.ts | 4 +++-
2 files changed, 4 insertions(+), 1 deletion(-)
diff --git a/CHANGELOG.md b/CHANGELOG.md
index 1f834fc28..a4fa1d6be 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -23,6 +23,7 @@ Note that since we don't clearly distinguish between a public and private interf
- Add QualityAssessment extension (using data from ma_qa_metric_local mmcif category)
- pLDDT & qmean score: coloring, repr presets, molql symbol, loci labels (including avg for mutli-residue selections)
- pLDDT: selection query
+- Warn about erroneous symmetry operator matrix (instead of throwing an error)
## [v3.0.0-dev.5] - 2021-12-16
diff --git a/src/mol-math/geometry/symmetry-operator.ts b/src/mol-math/geometry/symmetry-operator.ts
index d1257fc92..1742375dc 100644
--- a/src/mol-math/geometry/symmetry-operator.ts
+++ b/src/mol-math/geometry/symmetry-operator.ts
@@ -59,7 +59,9 @@ namespace SymmetryOperator {
ncsId = ncsId || -1;
const suffix = getSuffix(info);
if (Mat4.isIdentity(matrix)) return { name, assembly, matrix, inverse: Mat4.identity(), isIdentity: true, hkl: _hkl, spgrOp, ncsId, suffix };
- if (!Mat4.isRotationAndTranslation(matrix, RotationTranslationEpsilon)) throw new Error(`Symmetry operator (${name}) must be a composition of rotation and translation.`);
+ if (!Mat4.isRotationAndTranslation(matrix, RotationTranslationEpsilon)) {
+ console.warn(`Symmetry operator (${name}) should be a composition of rotation and translation.`);
+ }
return { name, assembly, matrix, inverse: Mat4.invert(Mat4(), matrix), isIdentity: false, hkl: _hkl, spgrOp, ncsId, suffix };
}
--
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