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Commit 9bd60f8e authored by dsehnal's avatar dsehnal
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Fix getOperatorsForIndex

parent c0f14b7c
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...@@ -6,6 +6,8 @@ Note that since we don't clearly distinguish between a public and private interf ...@@ -6,6 +6,8 @@ Note that since we don't clearly distinguish between a public and private interf
## [Unreleased] ## [Unreleased]
- Fix ``getOperatorsForIndex``
## [v3.0.0-dev.9] - 2022-01-09 ## [v3.0.0-dev.9] - 2022-01-09
- Add PDBj as a ``pdb-provider`` option - Add PDBj as a ``pdb-provider`` option
......
...@@ -184,16 +184,13 @@ function getOperatorsForRange(symmetry: Symmetry, ijkMin: Vec3, ijkMax: Vec3, mo ...@@ -184,16 +184,13 @@ function getOperatorsForRange(symmetry: Symmetry, ijkMin: Vec3, ijkMax: Vec3, mo
operators[0] = Spacegroup.getSymmetryOperator(spacegroup, 0, 0, 0, 0); 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 op = 0; op < spacegroup.operators.length; op++) {
for (let i = ijkMin[0]; i <= ijkMax[0]; i++) { for (let i = ijkMin[0]; i <= ijkMax[0]; i++) {
for (let j = ijkMin[1]; j <= ijkMax[1]; j++) { for (let j = ijkMin[1]; j <= ijkMax[1]; j++) {
for (let k = ijkMin[2]; k <= ijkMax[2]; k++) { for (let k = ijkMin[2]; k <= ijkMax[2]; k++) {
// check if we have added identity as the 1st operator. // check if we have added identity as the 1st operator.
if (!ncsCount && op === 0 && i === 0 && j === 0 && k === 0) continue; 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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