direction from/to derived residue prop

src/mol-model/structure/model/properties/atomic/hierarchy.ts

 /**
- * 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>
     }
 }

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>,
         }
     }

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'])