From f5467dd3b9e6b2717740040294103b47b6d8d3ba Mon Sep 17 00:00:00 2001
From: Alexander Rose <alexander.rose@weirdbyte.de>
Date: Mon, 27 Mar 2023 22:39:32 -0700
Subject: [PATCH] allow intra-residue contacts in single-residue models
---
src/mol-model-props/computed/interactions/contacts.ts | 2 +-
1 file changed, 1 insertion(+), 1 deletion(-)
diff --git a/src/mol-model-props/computed/interactions/contacts.ts b/src/mol-model-props/computed/interactions/contacts.ts
index c84a12b1d..da1691c1a 100644
--- a/src/mol-model-props/computed/interactions/contacts.ts
+++ b/src/mol-model-props/computed/interactions/contacts.ts
@@ -44,7 +44,7 @@ function validPair(structure: Structure, infoA: Features.Info, infoB: Features.I
const altA = altLoc(infoA.unit, indexA);
const altB = altLoc(infoB.unit, indexB);
if (altA && altB && altA !== altB) return false; // incompatible alternate location id
- if (infoA.unit.residueIndex[infoA.unit.elements[indexA]] === infoB.unit.residueIndex[infoB.unit.elements[indexB]] && infoA.unit === infoB.unit) return false; // same residue
+ if (infoA.unit === infoB.unit && infoA.unit.model.atomicHierarchy.residueAtomSegments.count > 1 && infoA.unit.residueIndex[infoA.unit.elements[indexA]] === infoB.unit.residueIndex[infoB.unit.elements[indexB]]) return false; // same residue (and more than one residue)
// e.g. no hbond if donor and acceptor are bonded
if (connectedTo(structure, infoA.unit, indexA, infoB.unit, indexB)) return false;
--
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