From 4d94a6688ac94934ed9ef73d4b4fa528dc6f4ffa Mon Sep 17 00:00:00 2001
From: Sebastian Bittrich <bittrich@hs-mittweida.de>
Date: Wed, 27 Mar 2019 14:49:58 -0700
Subject: [PATCH] improved handling of modified residues
---
.../structure/structure/accessible-surface-area.ts | 11 ++++++++---
1 file changed, 8 insertions(+), 3 deletions(-)
diff --git a/src/mol-model/structure/structure/accessible-surface-area.ts b/src/mol-model/structure/structure/accessible-surface-area.ts
index 5735b2df5..ab60a2e70 100644
--- a/src/mol-model/structure/structure/accessible-surface-area.ts
+++ b/src/mol-model/structure/structure/accessible-surface-area.ts
@@ -184,11 +184,16 @@ namespace AccessibleSurfaceArea {
}
const atomId = label_atom_id.value(aI);
- const residueId = label_comp_id.value(rI);
+ let compId = label_comp_id.value(rI);
+
+ // handle modified residues
+ const parentId = model.properties.modifiedResidues.parentId.get(compId);
+ if (parentId !== void 0) compId = parentId;
+
if (isNucleic(residueType)) {
- ctx.atomRadius[aI] = determineRadiusNucl(atomId, element, residueId);
+ ctx.atomRadius[aI] = determineRadiusNucl(atomId, element, compId);
} else if (residueType === MoleculeType.protein) {
- ctx.atomRadius[aI] = determineRadiusAmino(atomId, element, residueId);
+ ctx.atomRadius[aI] = determineRadiusAmino(atomId, element, compId);
} else {
ctx.atomRadius[aI] = VdwRadius(element);
}
--
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