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Merge pull request #409 from JonStargaryen/master

Fix unit mapping in bondedAtomicPairs MolScript query
Alexander Rose 3 years ago
parent
commit
33ee4d0418
2 changed files with 2 additions and 1 deletions
  1. 1 0
      CHANGELOG.md
  2. 1 1
      src/mol-model/structure/query/queries/generators.ts

+ 1 - 0
CHANGELOG.md

@@ -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

+ 1 - 1
src/mol-model/structure/query/queries/generators.ts

@@ -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;