From da3acd9d19459f3d270c637cb9530f5584d0c5f2 Mon Sep 17 00:00:00 2001
From: Alexander Rose <alex.rose@rcsb.org>
Date: Wed, 2 Oct 2019 17:53:51 -0700
Subject: [PATCH] calculate model center as dynamic prop
---
src/mol-model/structure/model/model.ts | 10 ++++++
src/mol-model/structure/model/util.ts | 45 ++++++++++++++++++++++++++
2 files changed, 55 insertions(+)
create mode 100644 src/mol-model/structure/model/util.ts
diff --git a/src/mol-model/structure/model/model.ts b/src/mol-model/structure/model/model.ts
index de0649f49..5c2a45a64 100644
--- a/src/mol-model/structure/model/model.ts
+++ b/src/mol-model/structure/model/model.ts
@@ -15,6 +15,8 @@ import { CustomProperties } from '../common/custom-property';
import { SecondaryStructure } from './properties/seconday-structure';
import { SaccharideComponentMap } from '../structure/carbohydrates/constants';
import { ModelFormat } from '../../../mol-model-formats/structure/format';
+import { calcModelCenter } from './util';
+import { Vec3 } from '../../../mol-math/linear-algebra';
/**
* Interface to the "source data" of the molecule.
@@ -75,4 +77,12 @@ export interface Model extends Readonly<{
export namespace Model {
// TODO: is this enough?
export type Trajectory = ReadonlyArray<Model>
+
+ const CenterProp = '__Center__'
+ export function getCenter(model: Model): Vec3 {
+ if (model._dynamicPropertyData[CenterProp]) return model._dynamicPropertyData[CenterProp]
+ const center = calcModelCenter(model.atomicConformation, model.coarseConformation)
+ model._dynamicPropertyData[CenterProp] = center
+ return center
+ }
}
\ No newline at end of file
diff --git a/src/mol-model/structure/model/util.ts b/src/mol-model/structure/model/util.ts
new file mode 100644
index 000000000..2793632f7
--- /dev/null
+++ b/src/mol-model/structure/model/util.ts
@@ -0,0 +1,45 @@
+/**
+ * Copyright (c) 2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ *
+ * @author Alexander Rose <alexander.rose@weirdbyte.de>
+ */
+
+import { Vec3 } from '../../../mol-math/linear-algebra';
+import { AtomicConformation } from './properties/atomic';
+import { CoarseConformation } from './properties/coarse';
+import { arrayMinMax } from '../../../mol-util/array';
+
+export function calcModelCenter(atomicConformation: AtomicConformation, coarseConformation?: CoarseConformation) {
+ let rangesX: number[] = []
+ let rangesY: number[] = []
+ let rangesZ: number[] = []
+
+ if (atomicConformation.x.length) {
+ rangesX.push(...arrayMinMax(atomicConformation.x))
+ rangesY.push(...arrayMinMax(atomicConformation.y))
+ rangesZ.push(...arrayMinMax(atomicConformation.z))
+ }
+
+ if (coarseConformation) {
+ if (coarseConformation.spheres.x.length) {
+ rangesX.push(...arrayMinMax(coarseConformation.spheres.x))
+ rangesY.push(...arrayMinMax(coarseConformation.spheres.y))
+ rangesZ.push(...arrayMinMax(coarseConformation.spheres.z))
+ }
+ if (coarseConformation.gaussians.x.length) {
+ rangesX.push(...arrayMinMax(coarseConformation.gaussians.x))
+ rangesY.push(...arrayMinMax(coarseConformation.gaussians.y))
+ rangesZ.push(...arrayMinMax(coarseConformation.gaussians.z))
+ }
+ }
+
+ const [minX, maxX] = arrayMinMax(rangesX)
+ const [minY, maxY] = arrayMinMax(rangesY)
+ const [minZ, maxZ] = arrayMinMax(rangesZ)
+
+ const x = minX + (maxX - minX) / 2
+ const y = minY + (maxY - minY) / 2
+ const z = minZ + (maxZ - minZ) / 2
+
+ return Vec3.create(x, y, z)
+}
\ No newline at end of file
--
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