From b0965642ec9ec8e383604a85a176c9bb7655d048 Mon Sep 17 00:00:00 2001
From: David Sehnal <david.sehnal@gmail.com>
Date: Thu, 1 Nov 2018 11:05:28 +0100
Subject: [PATCH] mol-model: added findAtomOnResidue
---
.../structure/model/properties/atomic/hierarchy.ts | 9 ++++++++-
.../structure/model/properties/utils/atomic-index.ts | 8 ++++++++
2 files changed, 16 insertions(+), 1 deletion(-)
diff --git a/src/mol-model/structure/model/properties/atomic/hierarchy.ts b/src/mol-model/structure/model/properties/atomic/hierarchy.ts
index a8007a645..62c7d7ca6 100644
--- a/src/mol-model/structure/model/properties/atomic/hierarchy.ts
+++ b/src/mol-model/structure/model/properties/atomic/hierarchy.ts
@@ -169,7 +169,14 @@ export interface AtomicIndex {
* @param key
* @returns index or -1 if the atom is not present.
*/
- findAtomAuth(key: AtomicIndex.AtomAuthKey): ElementIndex
+ findAtomAuth(key: AtomicIndex.AtomAuthKey): ElementIndex,
+
+ /**
+ * Find element index of an atom on a given residue.
+ * @param key
+ * @returns index or -1 if the atom is not present.
+ */
+ findAtomOnResidue(residueIndex: ResidueIndex, label_atom_id: string, label_alt_id?: string): ElementIndex
// TODO: add indices that support comp_id?
}
diff --git a/src/mol-model/structure/model/properties/utils/atomic-index.ts b/src/mol-model/structure/model/properties/utils/atomic-index.ts
index 8a0178abd..75af86ad0 100644
--- a/src/mol-model/structure/model/properties/utils/atomic-index.ts
+++ b/src/mol-model/structure/model/properties/utils/atomic-index.ts
@@ -152,6 +152,14 @@ class Index implements AtomicIndex {
return findAtomByNameAndAltLoc(offsets[rI], offsets[rI + 1], this.map.auth_atom_id, this.map.label_alt_id, key.auth_atom_id, key.label_alt_id);
}
+ findAtomOnResidue(rI: ResidueIndex, label_atom_id: string, label_alt_id?: string) {
+ const offsets = this.map.segments.residueAtomSegments.offsets;
+ if (typeof label_alt_id === 'undefined') {
+ return findAtomByName(offsets[rI], offsets[rI + 1], this.map.label_atom_id, label_atom_id);
+ }
+ return findAtomByNameAndAltLoc(offsets[rI], offsets[rI + 1], this.map.label_atom_id, this.map.label_alt_id, label_atom_id, label_alt_id);
+ }
+
constructor(private map: Mapping) {
this.entityIndex = map.entities.getEntityIndex;
}
--
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