From 9bd60f8e8e65c18872d27ac82b003a7c438e7726 Mon Sep 17 00:00:00 2001
From: dsehnal <david.sehnal@gmail.com>
Date: Tue, 11 Jan 2022 17:34:43 +0100
Subject: [PATCH] Fix getOperatorsForIndex
---
CHANGELOG.md | 2 ++
src/mol-model/structure/structure/symmetry.ts | 5 +----
2 files changed, 3 insertions(+), 4 deletions(-)
diff --git a/CHANGELOG.md b/CHANGELOG.md
index fbde5f22f..4c25ca8f1 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -6,6 +6,8 @@ Note that since we don't clearly distinguish between a public and private interf
## [Unreleased]
+- Fix ``getOperatorsForIndex``
+
## [v3.0.0-dev.9] - 2022-01-09
- Add PDBj as a ``pdb-provider`` option
diff --git a/src/mol-model/structure/structure/symmetry.ts b/src/mol-model/structure/structure/symmetry.ts
index 2358788f9..57a2136af 100644
--- a/src/mol-model/structure/structure/symmetry.ts
+++ b/src/mol-model/structure/structure/symmetry.ts
@@ -184,16 +184,13 @@ function getOperatorsForRange(symmetry: Symmetry, ijkMin: Vec3, ijkMax: Vec3, mo
operators[0] = Spacegroup.getSymmetryOperator(spacegroup, 0, 0, 0, 0);
}
- const { toFractional } = spacegroup.cell;
- const ref = Vec3.transformMat4(Vec3(), modelCenter, toFractional);
-
for (let op = 0; op < spacegroup.operators.length; op++) {
for (let i = ijkMin[0]; i <= ijkMax[0]; i++) {
for (let j = ijkMin[1]; j <= ijkMax[1]; j++) {
for (let k = ijkMin[2]; k <= ijkMax[2]; k++) {
// check if we have added identity as the 1st operator.
if (!ncsCount && op === 0 && i === 0 && j === 0 && k === 0) continue;
- operators.push(...getOperatorsForIndex(symmetry, op, i, j, k, ref));
+ operators.push(...getOperatorsForIndex(symmetry, op, i, j, k, modelCenter));
}
}
}
--
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