From 14cf7cc1012460af79578143e87432b7ba694fd9 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alexander.rose@weirdbyte.de>
Date: Wed, 12 Jun 2019 23:10:50 -0700
Subject: [PATCH] direction from/to derived residue prop
---
.../structure/model/properties/atomic/hierarchy.ts | 5 +++--
.../model/properties/utils/atomic-derived.ts | 13 +++++++++----
src/mol-model/structure/model/types.ts | 14 +++++++++-----
3 files changed, 21 insertions(+), 11 deletions(-)
diff --git a/src/mol-model/structure/model/properties/atomic/hierarchy.ts b/src/mol-model/structure/model/properties/atomic/hierarchy.ts
index 0854b3b13..1c12b0be4 100644
--- a/src/mol-model/structure/model/properties/atomic/hierarchy.ts
+++ b/src/mol-model/structure/model/properties/atomic/hierarchy.ts
@@ -1,5 +1,5 @@
/**
- * Copyright (c) 2017-2018 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2019 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>
@@ -113,7 +113,8 @@ export interface AtomicData {
export interface AtomicDerivedData {
readonly residue: {
readonly traceElementIndex: ArrayLike<ElementIndex | -1>
- readonly directionElementIndex: ArrayLike<ElementIndex | -1>
+ readonly directionFromElementIndex: ArrayLike<ElementIndex | -1>
+ readonly directionToElementIndex: ArrayLike<ElementIndex | -1>
readonly moleculeType: ArrayLike<MoleculeType>
}
}
diff --git a/src/mol-model/structure/model/properties/utils/atomic-derived.ts b/src/mol-model/structure/model/properties/utils/atomic-derived.ts
index 67f3a8a10..11706d5ad 100644
--- a/src/mol-model/structure/model/properties/utils/atomic-derived.ts
+++ b/src/mol-model/structure/model/properties/utils/atomic-derived.ts
@@ -15,7 +15,8 @@ export function getAtomicDerivedData(data: AtomicData, index: AtomicIndex, chemi
const { label_comp_id, _rowCount: n } = data.residues
const traceElementIndex = new Int32Array(n)
- const directionElementIndex = new Int32Array(n)
+ const directionFromElementIndex = new Int32Array(n)
+ const directionToElementIndex = new Int32Array(n)
const moleculeType = new Uint8Array(n)
const moleculeTypeMap = new Map<string, MoleculeType>()
@@ -44,14 +45,18 @@ export function getAtomicDerivedData(data: AtomicData, index: AtomicIndex, chemi
}
traceElementIndex[i] = traceIndex
- const directionAtomId = getAtomIdForAtomRole(molType, 'direction')
- directionElementIndex[i] = index.findAtomsOnResidue(i as ResidueIndex, directionAtomId)
+ const directionFromAtomId = getAtomIdForAtomRole(molType, 'directionFrom')
+ directionFromElementIndex[i] = index.findAtomsOnResidue(i as ResidueIndex, directionFromAtomId)
+
+ const directionToAtomId = getAtomIdForAtomRole(molType, 'directionTo')
+ directionToElementIndex[i] = index.findAtomsOnResidue(i as ResidueIndex, directionToAtomId)
}
return {
residue: {
traceElementIndex: traceElementIndex as unknown as ArrayLike<ElementIndex | -1>,
- directionElementIndex: directionElementIndex as unknown as ArrayLike<ElementIndex | -1>,
+ directionFromElementIndex: directionFromElementIndex as unknown as ArrayLike<ElementIndex | -1>,
+ directionToElementIndex: directionToElementIndex as unknown as ArrayLike<ElementIndex | -1>,
moleculeType: moleculeType as unknown as ArrayLike<MoleculeType>,
}
}
diff --git a/src/mol-model/structure/model/types.ts b/src/mol-model/structure/model/types.ts
index 89eaf3b4a..a41c0d419 100644
--- a/src/mol-model/structure/model/types.ts
+++ b/src/mol-model/structure/model/types.ts
@@ -59,33 +59,37 @@ export const enum MoleculeType {
saccharide
}
-export type AtomRole = 'trace' | 'direction' | 'backboneStart' | 'backboneEnd' | 'coarseBackbone'
+export type AtomRole = 'trace' | 'directionFrom' | 'directionTo' | 'backboneStart' | 'backboneEnd' | 'coarseBackbone'
export const MoleculeTypeAtomRoleId: { [k: number]: { [k in AtomRole]: Set<string> } } = {
[MoleculeType.protein]: {
trace: new Set(['CA']),
- direction: new Set(['O', 'OC1', 'O1', 'OX1', 'OXT']),
+ directionFrom: new Set(['C']),
+ directionTo: new Set(['O', 'OC1', 'O1', 'OX1', 'OXT']),
backboneStart: new Set(['N']),
backboneEnd: new Set(['C']),
coarseBackbone: new Set(['CA', 'BB'])
},
[MoleculeType.RNA]: {
trace: new Set(['C4\'', 'C4*']),
- direction: new Set(['C3\'', 'C3*']),
+ directionFrom: new Set(['C4\'', 'C4*']),
+ directionTo: new Set(['C3\'', 'C3*']),
backboneStart: new Set(['P']),
backboneEnd: new Set(['O3\'', 'O3*']),
coarseBackbone: new Set(['P'])
},
[MoleculeType.DNA]: {
trace: new Set(['C3\'', 'C3*']),
- direction: new Set(['C1\'', 'C1*']),
+ directionFrom: new Set(['C3\'', 'C3*']),
+ directionTo: new Set(['C1\'', 'C1*']),
backboneStart: new Set(['P']),
backboneEnd: new Set(['O3\'', 'O3*']),
coarseBackbone: new Set(['P'])
},
[MoleculeType.PNA]: {
trace: new Set(['N4\'', 'N4*']),
- direction: new Set(['C7\'', 'C7*']),
+ directionFrom: new Set(['N4\'', 'N4*']),
+ directionTo: new Set(['C7\'', 'C7*']),
backboneStart: new Set(['N1\'', 'N1*']),
backboneEnd: new Set(['C\'', 'C*']),
coarseBackbone: new Set(['P'])
--
GitLab