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Unverified Commit 33ee4d04 authored by Alexander Rose's avatar Alexander Rose Committed by GitHub
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Merge pull request #409 from JonStargaryen/master

Fix unit mapping in bondedAtomicPairs MolScript query
parents 0bda5461 cbb104cc
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......@@ -9,6 +9,7 @@ Note that since we don't clearly distinguish between a public and private interf
- Check that model and coordinates have same element count when creating a trajectory
- Fix aromatic rings assignment: do not mix flags and planarity test
- Improve bonds assignment of coarse grained models: check for IndexPairBonds and exhaustive StructConn
- Fix unit mapping in bondedAtomicPairs MolScript query
- Improve pdb parsing: handle non unique atom and chain names (fixes #156)
## [v3.5.0] - 2022-03-25
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......@@ -353,7 +353,7 @@ export function bondedAtomicPairs(bondTest?: QueryPredicate): StructureQuery {
atomicBond.a.unit = structure.unitMap.get(bond.unitA) as Unit.Atomic;
atomicBond.a.element = atomicBond.a.unit.elements[bond.indexA];
atomicBond.aIndex = bond.indexA;
atomicBond.b.unit = structure.unitMap.get(bond.unitA) as Unit.Atomic;
atomicBond.b.unit = structure.unitMap.get(bond.unitB) as Unit.Atomic;
atomicBond.b.element = atomicBond.b.unit.elements[bond.indexB];
atomicBond.bIndex = bond.indexB;
atomicBond.order = bond.props.order;
......
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