From 781824c96133db90e1167b8e706d456f9cad5a05 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alexander.rose@weirdbyte.de>
Date: Sat, 20 May 2023 19:21:40 -0700
Subject: [PATCH] operators in IndexPairBonds as directed property
---
CHANGELOG.md | 2 ++
src/mol-math/graph/int-adjacency-graph.ts | 9 ++++++++-
.../structure/property/bonds/index-pair.ts | 8 +++++---
3 files changed, 15 insertions(+), 4 deletions(-)
diff --git a/CHANGELOG.md b/CHANGELOG.md
index ab5952c1a..2e355af01 100644
--- a/CHANGELOG.md
+++ b/CHANGELOG.md
@@ -6,6 +6,8 @@ Note that since we don't clearly distinguish between a public and private interf
## [Unreleased]
+- Make operators in `IndexPairBonds` a directed property
+
## [v3.35.0] - 2023-05-14
- Enable odd dash count (1,3,5)
diff --git a/src/mol-math/graph/int-adjacency-graph.ts b/src/mol-math/graph/int-adjacency-graph.ts
index 743bfbe8c..359603761 100644
--- a/src/mol-math/graph/int-adjacency-graph.ts
+++ b/src/mol-math/graph/int-adjacency-graph.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2018-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2018-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author David Sehnal <david.sehnal@gmail.com>
* @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -176,6 +176,13 @@ export namespace IntAdjacencyGraph {
prop[this.curB] = value;
}
+ assignDirectedProperty<T>(propA: { [i: number]: T }, valueA: T, propB: { [i: number]: T }, valueB: T) {
+ propA[this.curA] = valueA;
+ propA[this.curB] = valueB;
+ propB[this.curB] = valueA;
+ propB[this.curA] = valueB;
+ }
+
constructor(public vertexCount: number, public xs: ArrayLike<VertexIndex>, public ys: ArrayLike<VertexIndex>) {
this.edgeCount = xs.length;
this.offsets = new Int32Array(this.vertexCount + 1);
diff --git a/src/mol-model-formats/structure/property/bonds/index-pair.ts b/src/mol-model-formats/structure/property/bonds/index-pair.ts
index 81b3b3759..d0a07bf4e 100644
--- a/src/mol-model-formats/structure/property/bonds/index-pair.ts
+++ b/src/mol-model-formats/structure/property/bonds/index-pair.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2019-2022 Mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2019-2023 Mol* contributors, licensed under MIT, See LICENSE file for more info.
*
* @author Alexander Rose <alexander.rose@weirdbyte.de>
* @author David Sehnal <david.sehnal@gmail.com>
@@ -34,8 +34,10 @@ function getGraph(indexA: ArrayLike<ElementIndex>, indexB: ArrayLike<ElementInde
for (let i = 0, _i = builder.edgeCount; i < _i; i++) {
builder.addNextEdge();
builder.assignProperty(key, props.key ? props.key[i] : -1);
- builder.assignProperty(operatorA, props.operatorA ? props.operatorA[i] : -1);
- builder.assignProperty(operatorB, props.operatorB ? props.operatorB[i] : -1);
+ builder.assignDirectedProperty(
+ operatorA, props.operatorA ? props.operatorA[i] : -1,
+ operatorB, props.operatorB ? props.operatorB[i] : -1
+ );
builder.assignProperty(order, props.order ? props.order[i] : 1);
builder.assignProperty(distance, props.distance ? props.distance[i] : -1);
builder.assignProperty(flag, props.flag ? props.flag[i] : BondType.Flag.Covalent);
--
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