From 49c1631b984aea05840196e0a123cb9c36b4cf30 Mon Sep 17 00:00:00 2001 From: David Koes Date: Fri, 23 Dec 2022 23:40:21 -0500 Subject: [PATCH] Additional tests and refactoring. Added some tests to improve code coverage. Identified errors in the code as I did that. Fix those problems and added new ones (most likely). --- packages/3Dmol/package.json | 7 +- packages/3Dmol/src/GLModel.ts | 25 +- packages/3Dmol/src/GLShape.ts | 4 +- packages/3Dmol/src/GLViewer.ts | 115 ++++----- packages/3Dmol/src/Gradient.ts | 6 +- packages/3Dmol/src/Label.ts | 4 +- packages/3Dmol/src/VolumetricRender.ts | 2 +- packages/3Dmol/src/WebGL/Camera.ts | 2 +- packages/3Dmol/src/WebGL/Fog.ts | 2 +- packages/3Dmol/src/WebGL/Light.ts | 16 -- packages/3Dmol/src/WebGL/Renderer.ts | 6 +- packages/3Dmol/src/WebGL/SpritePlugin.ts | 1 - packages/3Dmol/src/WebGL/core/Color.ts | 149 ------------ packages/3Dmol/src/WebGL/core/Geometry.ts | 7 +- packages/3Dmol/src/WebGL/core/Object3D.ts | 27 ++- packages/3Dmol/src/WebGL/core/Raycaster.ts | 1 - packages/3Dmol/src/WebGL/core/index.ts | 1 - packages/3Dmol/src/WebGL/index.ts | 1 - .../src/WebGL/materials/ImposterMaterial.ts | 2 +- .../src/WebGL/materials/InstancedMaterial.ts | 2 +- .../src/WebGL/materials/LineBasicMaterial.ts | 2 +- .../3Dmol/src/WebGL/materials/Material.ts | 4 +- .../src/WebGL/materials/MeshBasicMaterial.ts | 2 +- .../WebGL/materials/MeshLambertMaterial.ts | 2 +- .../WebGL/materials/MeshOutlineMaterial.ts | 2 +- .../SphereImposterOutlineMaterial.ts | 2 +- .../src/WebGL/materials/SpriteMaterial.ts | 2 +- .../materials/StickImposterOutlineMaterial.ts | 2 +- .../src/WebGL/materials/VolumetricMaterial.ts | 2 +- packages/3Dmol/src/WebGL/math/math.ts | 44 +--- .../src/WebGL/shaders/lib/basic/uniforms.ts | 2 +- .../WebGL/shaders/lib/instanced/uniforms.ts | 2 +- .../src/WebGL/shaders/lib/lambert/uniforms.ts | 2 +- .../shaders/lib/lambertdouble/uniforms.ts | 2 +- .../src/WebGL/shaders/lib/outline/uniforms.ts | 2 +- .../shaders/lib/sphereimposter/uniforms.ts | 2 +- .../lib/sphereimposteroutline/uniforms.ts | 2 +- .../shaders/lib/stickimposter/uniforms.ts | 2 +- .../lib/stickimposteroutline/uniforms.ts | 2 +- .../WebGL/shaders/lib/volumetric/uniforms.ts | 2 +- .../3Dmol/src/WebGL/shaders/utils/clone.ts | 2 +- packages/3Dmol/src/WebGL/shapes/Sphere.ts | 1 - packages/3Dmol/src/autoload.ts | 2 +- packages/3Dmol/src/colors.ts | 228 +++++++++++------- packages/3Dmol/src/glcartoon.ts | 7 +- packages/3Dmol/src/index.ts | 3 +- .../3Dmol/src/parsers/utils/assignBonds.ts | 15 +- .../3Dmol/src/parsers/utils/getSinglePDB.ts | 13 +- packages/3Dmol/src/utilities.ts | 86 ++++++- .../3Dmol/tests/auto/tests/centershapes.js | 9 + packages/3Dmol/tests/auto/tests/fitslabfog.js | 7 + .../tests/auto/tests/testcartoonstyles.js | 9 + .../3Dmol/tests/auto/tests/testfescale.js | 2 +- .../3Dmol/tests/auto/tests/testtripleline.js | 8 + .../3Dmol/tests/auto/tests/testtriplestick.js | 6 + ...glcheck-render-tests-centershapes.html.png | Bin 0 -> 31120 bytes ...s-glcheck-render-tests-fitslabfog.html.png | Bin 0 -> 149651 bytes ...ck-render-tests-testcartoonstyles.html.png | Bin 0 -> 332825 bytes ...check-render-tests-testtripleline.html.png | Bin 0 -> 13398 bytes ...heck-render-tests-testtriplestick.html.png | Bin 0 -> 18778 bytes 60 files changed, 411 insertions(+), 451 deletions(-) delete mode 100644 packages/3Dmol/src/WebGL/Light.ts delete mode 100644 packages/3Dmol/src/WebGL/core/Color.ts create mode 100644 packages/3Dmol/tests/auto/tests/centershapes.js create mode 100644 packages/3Dmol/tests/auto/tests/fitslabfog.js create mode 100644 packages/3Dmol/tests/auto/tests/testcartoonstyles.js create mode 100644 packages/3Dmol/tests/auto/tests/testtripleline.js create mode 100644 packages/3Dmol/tests/auto/tests/testtriplestick.js create mode 100644 packages/3Dmol/tests/glcheck/reference-images/tests-glcheck-render-tests-centershapes.html.png create mode 100644 packages/3Dmol/tests/glcheck/reference-images/tests-glcheck-render-tests-fitslabfog.html.png create mode 100644 packages/3Dmol/tests/glcheck/reference-images/tests-glcheck-render-tests-testcartoonstyles.html.png create mode 100644 packages/3Dmol/tests/glcheck/reference-images/tests-glcheck-render-tests-testtripleline.html.png create mode 100644 packages/3Dmol/tests/glcheck/reference-images/tests-glcheck-render-tests-testtriplestick.html.png diff --git a/packages/3Dmol/package.json b/packages/3Dmol/package.json index 495a3a200..959d85248 100644 --- a/packages/3Dmol/package.json +++ b/packages/3Dmol/package.json @@ -69,13 +69,14 @@ "scripts": { "build": "webpack --config webpack.dev.js --mode development && webpack --config webpack.prod.js --mode production && python3 tests/auto/generate_tests.py && npm run doc", "prepare": "npm run build", - "jest": "npx jest", - "test": "npm run jest && npm run glcheck", + "jest": "npx jest --testPathIgnorePatterns=render.test.js", + "test": "npm run generate:jest && npm run jest && npm run glcheck", "glcheck": "npm run clean:glcheck && npm run generate:glcheck && npm run test:glcheck", "test:glcheck": "npx glcheck --config ./tests/glcheck/glcheck.config.json", "clean:glcheck": "rm -rf ./tests/glcheck/render-failures", "generate:glcheck": "python3 ./tests/glcheck/generate_glcheck_render_tests.py -min", - "cover": "python3 tests/jest/generate_jest_render_tests.py && npx jest --coverage", + "generate:jest": "python3 tests/jest/generate_jest_render_tests.py", + "cover": "npm run generate:jest && npx jest --coverage", "doc": "npx jsdoc -c jsdoc.conf.json src doc.md" } } diff --git a/packages/3Dmol/src/GLModel.ts b/packages/3Dmol/src/GLModel.ts index 14e822a57..269b57355 100644 --- a/packages/3Dmol/src/GLModel.ts +++ b/packages/3Dmol/src/GLModel.ts @@ -2,15 +2,15 @@ //atoms in the same model. An atom is uniquely specified by its model id and //its serial number. //A glmodel knows how to apply the styles on each atom to create a gl object -import { Geometry, CC, Material, StickImposterMaterial } from "./WebGL"; +import { Geometry, Material, StickImposterMaterial } from "./WebGL"; import { Sphere, Cylinder } from "./WebGL/shapes"; import { Vector3, Matrix4, conversionMatrix3, Matrix3 } from "./WebGL/math"; -import { Color } from "./WebGL"; +import { Color, CC } from "./colors"; import { InstancedMaterial, SphereImposterMaterial, MeshLambertMaterial, Object3D, Mesh, LineBasicMaterial, Line, LineStyle } from "./WebGL"; import { GLDraw } from "./GLDraw" import { drawCartoon } from "./glcartoon"; -import { getColorFromStyle, elementColors } from "./colors"; -import { deepCopy, extend, getExtent, getAtomProperty, makeFunction, getPropertyRange, specStringToObject, getbin } from "./utilities"; +import { elementColors } from "./colors"; +import { deepCopy, extend, getExtent, getAtomProperty, makeFunction, getPropertyRange, specStringToObject, getbin, getColorFromStyle } from "./utilities"; import { Gradient } from "./Gradient"; import { Parsers } from "./parsers"; @@ -486,7 +486,7 @@ export class GLModel { }; - private addLine(vertexArray, colorArray, offset, p1, p2, c1) { + private addLine(vertexArray, colorArray, offset, p1:Vector3, p2:Vector3, c1:Color) { //make line from p1 to p2, does not incremeant counts vertexArray[offset] = p1.x; vertexArray[offset + 1] = p1.y; vertexArray[offset + 2] = p1.z; colorArray[offset] = c1.r; colorArray[offset + 1] = c1.g; colorArray[offset + 2] = c1.b; @@ -570,10 +570,10 @@ export class GLModel { } if (bstyle.singleBond) singleBond = true; if (typeof (bstyle.color1) != "undefined") { - c1 = CC.color(bstyle.color1); + c1 = CC.color(bstyle.color1) as Color; } if (typeof (bstyle.color2) != "undefined") { - c2 = CC.color(bstyle.color2); + c2 = CC.color(bstyle.color2) as Color; } } @@ -724,7 +724,7 @@ export class GLModel { } }; - private drawAtomInstanced(atom, geo) { + private drawAtomInstanced(atom, geo:Geometry) { if (!atom.style.sphere) return; @@ -962,10 +962,10 @@ export class GLModel { if (bstyle.radius) bondR = bstyle.radius; if (bstyle.singleBond) singleBond = true; if (typeof (bstyle.color1) != "undefined") { - C1 = CC.color(bstyle.color1); + C1 = CC.color(bstyle.color1) as Color; } if (typeof (bstyle.color2) != "undefined") { - C2 = CC.color(bstyle.color2); + C2 = CC.color(bstyle.color2) as Color; } } var p1 = new Vector3(atom.x, atom.y, atom.z); @@ -2108,10 +2108,9 @@ export class GLModel { viewer.render(); }); */ - public selectedAtoms(sel, from) { + public selectedAtoms(sel, from?) { var ret = []; - // make a copy of the selection to allow caching results without // the possibility for the user to change the selection and this // code not noticing the changes @@ -2595,7 +2594,7 @@ export class GLModel { * @param {boolean} whether or not to include style information. Defaults to false. * @return {Object} */ - public toCDObject(includeStyles) { + public toCDObject(includeStyles:boolean=false) { var out: any = { a: [], b: [] }; if (includeStyles) { out.s = []; diff --git a/packages/3Dmol/src/GLShape.ts b/packages/3Dmol/src/GLShape.ts index 28bab0be8..d49ea69b6 100644 --- a/packages/3Dmol/src/GLShape.ts +++ b/packages/3Dmol/src/GLShape.ts @@ -1,9 +1,9 @@ -import { Geometry, CC, Material } from "./WebGL"; +import { Geometry, Material } from "./WebGL"; import { Sphere, Cylinder, Triangle } from "./WebGL/shapes"; import { Vector3 } from "./WebGL/math"; import { clamp } from "./WebGL/math"; import { DoubleSide } from "./WebGL"; -import { Color } from "./WebGL"; +import { Color, CC } from "./colors"; import { MarchingCube } from "./ProteinSurface4"; import { VolumeData } from "./VolumeData"; import { MeshDoubleLambertMaterial, MeshLambertMaterial, Object3D, Coloring, Mesh, LineBasicMaterial, Line, LineStyle } from "./WebGL"; diff --git a/packages/3Dmol/src/GLViewer.ts b/packages/3Dmol/src/GLViewer.ts index d86170aeb..90a37d1f7 100644 --- a/packages/3Dmol/src/GLViewer.ts +++ b/packages/3Dmol/src/GLViewer.ts @@ -1,10 +1,10 @@ //a molecular viewer based on GLMol -import { Geometry, CC, Renderer, Camera, Raycaster, Projector, Light, Fog, Scene, Coloring, FrontSide } from "./WebGL"; +import { Geometry, Renderer, Camera, Raycaster, Projector, Light, Fog, Scene, Coloring, FrontSide } from "./WebGL"; import { Vector3, Matrix4, Matrix3, Quaternion } from "./WebGL/math"; import { MeshLambertMaterial, Object3D, Mesh, LineBasicMaterial, Line } from "./WebGL"; -import { getColorFromStyle, elementColors } from "./colors"; -import { extend, getExtent, makeFunction, getPropertyRange, isEmptyObject, adjustVolumeStyle, mergeGeos, PausableTimer } from "./utilities"; +import { elementColors, CC } from "./colors"; +import { extend, getExtent, makeFunction, getPropertyRange, isEmptyObject, adjustVolumeStyle, mergeGeos, PausableTimer, getColorFromStyle } from "./utilities"; import { Gradient } from "./Gradient"; import { GLModel } from "./GLModel"; import { Label } from "./Label"; @@ -37,7 +37,7 @@ export class GLViewer { private glDOM: any = null; private ui: any = null; - private models = []; // atomistic molecular models + private models: GLModel[] = []; // atomistic molecular models private surfaces: any = {}; private shapes = []; // Generic shapes private labels = []; @@ -293,7 +293,7 @@ export class GLViewer { this.contextMenuEnabledAtoms.splice(0, this.contextMenuEnabledAtoms.length); for (let i = 0, il = this.models.length; i < il; i++) { - var model = this.models[i]; + let model = this.models[i]; if (model) { let atoms = model.selectedAtoms({ clickable: true @@ -472,12 +472,12 @@ export class GLViewer { private adjustZoomToLimits(z) { //a lower limit of 0 is at CAMERA_Z if (this.config.lowerZoomLimit && this.config.lowerZoomLimit > 0) { - var lower = this.CAMERA_Z - this.config.lowerZoomLimit; + let lower = this.CAMERA_Z - this.config.lowerZoomLimit; if (z > lower) z = lower; } if (this.config.upperZoomLimit && this.config.upperZoomLimit > 0) { - var upper = this.CAMERA_Z - this.config.upperZoomLimit; + let upper = this.CAMERA_Z - this.config.upperZoomLimit; if (z < upper) z = upper; } @@ -488,16 +488,16 @@ export class GLViewer { }; //interpolate between two normalized quaternions (t between 0 and 1) //https://en.wikipedia.org/wiki/Slerp - private static slerp(v0, v1, t) { + private static slerp(v0: Quaternion, v1: Quaternion, t: number) { // Compute the cosine of the angle between the two vectors. //dot product - if (t == 1) return v1; - else if (t == 0) return v0; - var dot = v0.x * v1.x + v0.y * v1.y + v0.z * v1.z + v0.w * v1.w; + if (t == 1) return v1.clone(); + else if (t == 0) return v0.clone(); + let dot = v0.x * v1.x + v0.y * v1.y + v0.z * v1.z + v0.w * v1.w; if (dot > 0.9995) { // If the inputs are too close for comfort, linearly interpolate // and normalize the result. - var result = new Quaternion( + let result = new Quaternion( v0.x + t * (v1.x - v0.x), v0.y + t * (v1.y - v0.y), v0.z + t * (v1.z - v0.z), @@ -1370,7 +1370,7 @@ export class GLViewer { * value reverses the direction of the spin. * */ - public spin(axis, speed) { + public spin(axis, speed: number = 1) { clearInterval(this.spinInterval); if (typeof axis == 'undefined') axis = 'y'; @@ -1380,9 +1380,6 @@ export class GLViewer { else axis = 'y'; } - if (typeof speed != 'number') { - speed = 1; - } if (Array.isArray(axis)) { axis = { x: axis[0], y: axis[1], z: axis[2] }; @@ -1409,10 +1406,10 @@ export class GLViewer { //and rotationgroup quaternion //return array includes final position, but not current //the returned array includes an animate method - private animateMotion(duration, fixed, mpos, rz, rot, cam) { + private animateMotion(duration: number, fixed: boolean, mpos: Vector3, rz: number, rot: Quaternion, cam: Vector3) { var interval = 20; - var steps: any = Math.ceil(duration / interval); - if (steps < 1) steps = 1; + var nsteps: number = Math.ceil(duration / interval); + if (nsteps < 1) nsteps = 1; this.incAnim(); var curr = { @@ -1423,24 +1420,14 @@ export class GLViewer { }; if (fixed) { //precompute path and stick to it - steps = new Array(steps); - var n = steps.length; - for (var i = 0; i < n; i++) { - let frac = (i + 1) / n; + let steps = new Array(nsteps); + for (let i = 0; i < nsteps; i++) { + let frac = (i + 1) / nsteps; let next: any = { mpos: curr.mpos, rz: curr.rz, rot: curr.rot }; - if (mpos) { - next.mpos = mpos.clone().sub(curr.mpos).multiplyScalar(frac).add(curr.mpos); - } - if (typeof (rz) != 'undefined' && rz != null) { - next.rz = curr.rz + frac * (rz - curr.rz); - } - if (rot) { - next.rot = GLViewer.slerp(curr.rot, rot, frac); - } - if (cam) { - next.cam = cam.clone().sub(curr.cam).multiplyScalar(frac).add(curr.cam); - } - + next.mpos = mpos.clone().sub(curr.mpos).multiplyScalar(frac).add(curr.mpos); + next.rz = curr.rz + frac * (rz - curr.rz); + next.rot = GLViewer.slerp(curr.rot, rot, frac); + next.cam = cam.clone().sub(curr.cam).multiplyScalar(frac).add(curr.cam); steps[i] = next; } @@ -1449,18 +1436,10 @@ export class GLViewer { let callback = function () { var p = steps[step]; step += 1; - if (p.mpos) { - self.modelGroup.position = p.mpos; - } - if (p.rz) { - self.rotationGroup.position.z = p.rz; - } - if (p.rot) { - self.rotationGroup.quaternion = p.rot; - } - if (p.cam) { - self.camera.lookAt(p.cam); - } + self.modelGroup.position = p.mpos; + self.rotationGroup.position.z = p.rz; + self.rotationGroup.quaternion = p.rot; + self.camera.lookAt(p.cam); if (step < steps.length) { setTimeout(callback, interval); @@ -1473,7 +1452,7 @@ export class GLViewer { } else { //relative update var delta: any = {}; - let frac = 1.0 / steps; + let frac = 1.0 / nsteps; if (mpos) { delta.mpos = mpos.clone().sub(curr.mpos).multiplyScalar(frac); } @@ -1506,7 +1485,7 @@ export class GLViewer { self.camera.lookAt(self.lookingAt); } - if (step < steps) { + if (step < nsteps) { setTimeout(callback, interval); } else { self.decAnim(); @@ -1541,7 +1520,7 @@ export class GLViewer { * */ - public rotate(angle, axis: any = "y", animationDuration = 0, fixedPath?) { + public rotate(angle, axis: any = "y", animationDuration: number = 0, fixedPath: boolean = false) { if (axis == "x") { axis = { x: 1, y: 0, z: 0 }; @@ -1769,25 +1748,27 @@ export class GLViewer { /** @param {AtomSelectionSpec} sel * @return list of models specified by sel */ - private getModelList(sel) { - var ms = []; + private getModelList(sel): GLModel[] { + let ms: GLModel[] = []; if (typeof sel === 'undefined' || typeof sel.model === "undefined") { for (let i = 0; i < this.models.length; i++) { if (this.models[i]) ms.push(this.models[i]); } } else { // specific to some models - ms = sel.model; - if (!Array.isArray(ms)) - ms = [ms]; + let selm:any = sel.model; + if (!Array.isArray(selm)) + selm = [selm]; - for (let i = 0; i < ms.length; i++) { + for (let i = 0; i < selm.length; i++) { //allow referencing models by order of creation - if (typeof ms[i] === 'number') { - var index = ms[i]; + if (typeof selm[i] === 'number') { + var index = selm[i]; //support python backward indexing if (index < 0) index += this.models.length; - ms[i] = this.models[index]; + ms.push(this.models[index]); + } else { + ms.push(selm[i]); } } } @@ -1807,7 +1788,7 @@ export class GLViewer { var ms = this.getModelList(sel); - for (var i = 0; i < ms.length; i++) { + for (let i = 0; i < ms.length; i++) { atoms = atoms.concat(ms[i].selectedAtoms(sel)); } @@ -1910,9 +1891,8 @@ export class GLViewer { }); */ - public zoom(factor, animationDuration, fixedPath) { + public zoom(factor?, animationDuration: number = 0, fixedPath: boolean = false) { factor = factor || 2; - animationDuration = animationDuration !== undefined ? animationDuration : 0; var scale = (this.CAMERA_Z - this.rotationGroup.position.z) / factor; var final_z = this.CAMERA_Z - scale; @@ -1950,8 +1930,7 @@ export class GLViewer { viewer.render(callback); }); */ - public translate(x, y, animationDuration, fixedPath) { - animationDuration = animationDuration !== undefined ? animationDuration : 0; + public translate(x, y, animationDuration: number = 0, fixedPath: boolean = false) { var dx = x / this.WIDTH; var dy = y / this.HEIGHT; var v = new Vector3(0, 0, -this.CAMERA_Z); @@ -1999,8 +1978,7 @@ export class GLViewer { viewer.render(callback); }); */ - public translateScene(x, y, animationDuration, fixedPath) { - animationDuration = animationDuration !== undefined ? animationDuration : 0; + public translateScene(x, y, animationDuration: number = 0, fixedPath = false) { var t = this.screenOffsetToModel(x, y); var final_position = this.modelGroup.position.clone().add(t); @@ -2072,8 +2050,7 @@ export class GLViewer { viewer.render(callback); }); */ - public center(sel, animationDuration, fixedPath) { - animationDuration = animationDuration !== undefined ? animationDuration : 0; + public center(sel, animationDuration: number = 0, fixedPath: boolean = false) { var allatoms, alltmp; sel = sel || {}; var atoms = this.getAtomsFromSel(sel); diff --git a/packages/3Dmol/src/Gradient.ts b/packages/3Dmol/src/Gradient.ts index f564c4fae..d599947ee 100644 --- a/packages/3Dmol/src/Gradient.ts +++ b/packages/3Dmol/src/Gradient.ts @@ -297,8 +297,6 @@ export class Gradient extends GradientType { static builtinGradients = builtinGradients; static normalizeValue = normalizeValue; static getGradient = getGradient; - // @ts-ignore - valueToHex(_value: number, _range: number): number { } - // @ts-ignore - range(): [number, number] { } + valueToHex(_value: number, _range: number): number { return 0; } + range(): [number, number]|null { return null; } } \ No newline at end of file diff --git a/packages/3Dmol/src/Label.ts b/packages/3Dmol/src/Label.ts index 9269e3033..ab6aff56f 100644 --- a/packages/3Dmol/src/Label.ts +++ b/packages/3Dmol/src/Label.ts @@ -1,12 +1,12 @@ import { SpriteAlignment, - Color, - CC, Texture, SpriteMaterial, Sprite, } from "./WebGL"; import { Gradient } from "./Gradient"; +import { Color, CC } from "./colors"; + //Adapted from the text sprite example from http://stemkoski.github.io/Three.js/index.html export let LabelCount = 0; diff --git a/packages/3Dmol/src/VolumetricRender.ts b/packages/3Dmol/src/VolumetricRender.ts index 7f7dab76a..7ea4b100a 100644 --- a/packages/3Dmol/src/VolumetricRender.ts +++ b/packages/3Dmol/src/VolumetricRender.ts @@ -1,7 +1,7 @@ import { Sphere } from "./WebGL/shapes"; import { Vector3, Matrix4 } from "./WebGL/math"; import { VolumetricMaterial, Mesh, Texture, Object3D } from "./WebGL"; -import { CC } from "./WebGL"; +import { CC } from "./colors"; import { GLShape } from "./GLShape"; /** diff --git a/packages/3Dmol/src/WebGL/Camera.ts b/packages/3Dmol/src/WebGL/Camera.ts index cd8deece7..53dc9cabd 100644 --- a/packages/3Dmol/src/WebGL/Camera.ts +++ b/packages/3Dmol/src/WebGL/Camera.ts @@ -47,7 +47,7 @@ export class Camera extends Object3D { if (this.useQuaternion === false && this.rotation instanceof Vector3) { this.rotation.setEulerFromRotationMatrix(this.matrix, this.eulerOrder); } else { - this.quaternion.copy(this.matrix.decompose()[1] as Quaternion); + console.error("Unimplemented math operation."); } } } diff --git a/packages/3Dmol/src/WebGL/Fog.ts b/packages/3Dmol/src/WebGL/Fog.ts index 2f580e6c6..7b9894f00 100644 --- a/packages/3Dmol/src/WebGL/Fog.ts +++ b/packages/3Dmol/src/WebGL/Fog.ts @@ -1,4 +1,4 @@ -import { Color, ColorConstructorArg } from './core'; +import { Color, ColorConstructorArg } from '../colors'; export class Fog { name = ""; diff --git a/packages/3Dmol/src/WebGL/Light.ts b/packages/3Dmol/src/WebGL/Light.ts deleted file mode 100644 index 7e46ba891..000000000 --- a/packages/3Dmol/src/WebGL/Light.ts +++ /dev/null @@ -1,16 +0,0 @@ -import { Color, ColorConstructorArg, Object3D } from "./core"; -import { Vector3 } from "./math"; - -export class Light extends Object3D { - color: Color; - intensity: any; - position = new Vector3(0, 1, 0); - target = new Object3D(); - castShadow = false; - onlyShadow = false; - constructor(hex?: ColorConstructorArg, intensity: number = 1) { - super(); - this.color = new Color(hex); - this.intensity = intensity; - } -} diff --git a/packages/3Dmol/src/WebGL/Renderer.ts b/packages/3Dmol/src/WebGL/Renderer.ts index d94fff8bf..3001d18ba 100644 --- a/packages/3Dmol/src/WebGL/Renderer.ts +++ b/packages/3Dmol/src/WebGL/Renderer.ts @@ -9,8 +9,8 @@ import { RGBAFormat, NearestFilter, } from "./constants/TextureConstants"; -import { Color } from "./core"; -import { Light } from "./Light"; +import { Light } from "./core"; +import { Color } from "../colors"; import { MeshOutlineMaterial, SphereImposterOutlineMaterial, @@ -761,7 +761,7 @@ export class Renderer { this._gl.texImage2D( this._gl.TEXTURE_2D, 0, - // @ts-ignore Property 'DEPTH_COMPONENT32F' does not exist on type 'WebGLRenderingContext'. Did you mean 'DEPTH_COMPONENT16'? + // @ts-ignore Property 'DEPTH_COMPONENT32F' does not exist on type 'WebGLRenderingContext'. Did you mean 'DEPTH_COMPONENT16'? - typescript definitions not updated for WebGL 2.0? this._gl.DEPTH_COMPONENT32F, width, height, diff --git a/packages/3Dmol/src/WebGL/SpritePlugin.ts b/packages/3Dmol/src/WebGL/SpritePlugin.ts index c4196e255..1073e18db 100644 --- a/packages/3Dmol/src/WebGL/SpritePlugin.ts +++ b/packages/3Dmol/src/WebGL/SpritePlugin.ts @@ -205,7 +205,6 @@ export class SpritePlugin { ) { if (!this.gl) throw new Error("WebGLRenderer not initialized"); let sprites: unknown[] = []; - // @ts-ignore I do not know where this __webglSprites is coming from scene?.__webglSprites?.forEach((sprite) => { //depthTest is false for inFront labels if (inFront && sprite.material.depthTest == false) { diff --git a/packages/3Dmol/src/WebGL/core/Color.ts b/packages/3Dmol/src/WebGL/core/Color.ts deleted file mode 100644 index 786698872..000000000 --- a/packages/3Dmol/src/WebGL/core/Color.ts +++ /dev/null @@ -1,149 +0,0 @@ -export interface Colored { - r: number; - g: number; - b: number; - a?: number; -} - -export type ColorConstructorArg = number | Color | Colored | undefined; -export class Color implements Colored { - r: number = 0.0; - g: number = 0.0; - b: number = 0.0; - - constructor(r?: ColorConstructorArg, g?: number, b?: number) { - if (arguments.length > 1 && typeof r === "number") { - this.r = r || 0.0; - this.g = g || 0.0; - this.b = b || 0.0; - - return this; - } - - return this.set(r || 0.0); - } - - set(val: Color | number | T): Color { - if (val instanceof Color) return val.clone(); - else if (typeof val === "number") this.setHex(val); - else if (typeof val === "object") { - this.r = val?.r || 0.0; - this.g = val?.g || 0.0; - this.b = val?.b || 0.0; - } - return this; - } - - setHex(hex: number): Color { - hex = Math.floor(hex); - - this.r = ((hex >> 16) & 255) / 255; - this.g = ((hex >> 8) & 255) / 255; - this.b = (hex & 255) / 255; - - return this; - } - - getHex(): number { - var R = Math.round(this.r * 255); - var G = Math.round(this.g * 255); - var B = Math.round(this.b * 255); - return (R << 16) | (G << 8) | B; - } - - clone(): Color { - return new Color(this.r, this.g, this.b); - } - - copy(color: Color): Color { - this.r = color.r; - this.g = color.g; - this.b = color.b; - - return this; - } - - //return object that represents color components from 0 to 255 - scaled(): Colored { - var ret: Partial = {}; - ret.r = Math.round(this.r * 255); - ret.g = Math.round(this.g * 255); - ret.b = Math.round(this.b * 255); - ret.a = 1.0; - return ret as T; - } -} - -// in an attempt to reduce memory overhead, cache all $3Dmol.Colors -// this makes things a little faster -export class CC { - static rgbRegEx = - /rgb(a?)\(\s*([^ ,\)\t]+)\s*,\s*([^ ,\)\t]+)\s*,\s*([^ ,\)\t]+)/i; - static cache: Record = { 0: new Color(0) }; - static color(hex: undefined): Color; - static color(hex: number): Color; - static color(hex: number[]): Color[]; - static color(hex?: number | number[]) { - // Undefined values default to black - if (!hex) return CC.cache[0]; - // cache hits - if (typeof hex === "number" && typeof CC.cache[hex] !== "undefined") - return CC.cache[hex]; - - // arrays - if (hex && Array.isArray(hex)) - // parse elements recursively - return hex.map(CC.color as (hex: number) => Color); - - // numbers and hex strings - // @ts-ignore - hex = CC.getHex(hex); - if (typeof hex === "number") { - var c = new Color(hex); - CC.cache[hex] = c; - return c; - } - // pass through $3Dmol.Color & other objects - return hex; - } - - static getHex(hex: Array): number[]; - static getHex(hex: string | number): number; - static getHex(hex) { - if (Array.isArray(hex)) return hex.map(CC.getHex) as number[]; - if (typeof hex === "string") { - if (!isNaN(parseInt(hex))) return parseInt(hex); - - hex = hex.trim(); - - if (hex.length == 4 && hex[0] == "#") { - hex = "#" + hex[1] + hex[1] + hex[2] + hex[2] + hex[3] + hex[3]; //expand to full hex number - } - - if (hex.length == 7 && hex[0] == "#") { - return parseInt(hex.substring(1), 16); - } - - let m = CC.rgbRegEx.exec(hex); - if (m) { - if (m[1] != "") { - console.log( - "WARNING: Opacity value in rgba ignored. Specify separately as opacity attribute." - ); - } - let ret = 0; - for (let i = 2; i < 5; i++) { - ret *= 256; - // @ts-ignore - let val = m[i].endsWith("%") - ? (255 * parseFloat(m[i])) / 100 - : parseFloat(m[i]); - ret += Math.round(val); - } - return ret; - } - return (window as any)?.$3Dmol?.htmlColors[hex.toLowerCase()] || 0x000000; - } - return hex; - } -} diff --git a/packages/3Dmol/src/WebGL/core/Geometry.ts b/packages/3Dmol/src/WebGL/core/Geometry.ts index b655f1453..fc0c9770f 100644 --- a/packages/3Dmol/src/WebGL/core/Geometry.ts +++ b/packages/3Dmol/src/WebGL/core/Geometry.ts @@ -1,8 +1,8 @@ import type { Material } from './../materials/Material'; -import type { LineBasicMaterial } from '../materials/LineBasicMaterial'; +import { LineBasicMaterial } from '../materials/LineBasicMaterial'; import { EventDispatcher } from "./EventDispatcher"; import { Vector3 } from "../math"; -import { CC, Color, Colored } from "./Color"; +import { CC, Color, Colored } from "../../colors"; const BUFFERSIZE = 65535; //limited to 16bit indices export class GeometryGroup { id: number; @@ -186,8 +186,7 @@ export class GeometryGroup { var oldindent = indent; indent += " "; //inshape - // @ts-ignore - if (material instanceof window.$3Dmol.LineBasicMaterial) { + if (material instanceof LineBasicMaterial) { ret += indent + "geometry IndexedLineSet {\n" + diff --git a/packages/3Dmol/src/WebGL/core/Object3D.ts b/packages/3Dmol/src/WebGL/core/Object3D.ts index 2b656f499..c2a299e43 100644 --- a/packages/3Dmol/src/WebGL/core/Object3D.ts +++ b/packages/3Dmol/src/WebGL/core/Object3D.ts @@ -2,7 +2,8 @@ import type { Material } from './../materials/Material'; import { Matrix4, Quaternion, Vector3 } from "../math"; import type { Geometry } from './Geometry'; import type { Fog } from '../Fog'; -import type { Light } from '../Light'; +import { Color, ColorConstructorArg } from "../../colors"; +import { Sprite } from 'WebGL/objects'; export let Object3DIDCount = 0; // Object3D base constructor function @@ -31,7 +32,7 @@ export class Object3D { this.matrix.lookAt(vector, this.position, this.up); if (this.rotationAutoUpdate) { if (this.useQuaternion === true) - this.quaternion.copy(this.matrix.decompose()[1] as Quaternion); + console.error("Unimplemented math operation."); else if (this.rotation instanceof Vector3) this.rotation.setEulerFromRotationMatrix(this.matrix, this.eulerOrder); } @@ -220,11 +221,11 @@ export class Scene extends Object3D { __lights = [] as Light[]; __objectsAdded = [] as Object3D[]; __objectsRemoved = [] as Object3D[]; + __webglSprites: Sprite[]; __addObject(object: T) { //Directional Lighting - // @ts-ignore - if (object instanceof window.$3Dmol.Light) { + if (object instanceof Light) { if (this.__lights.indexOf(object as unknown as Light) === -1) this.__lights.push(object as unknown as Light); //TODO: Do I need this?? @@ -254,8 +255,7 @@ export class Scene extends Object3D { __removeObject(object: T) { var idx; - // @ts-ignore - if (object instanceof window.$3Dmol.Light) { + if (object instanceof Light) { idx = this.__lights.indexOf(object as unknown as Light); if (idx !== -1) this.__lights.splice(idx, 1); @@ -282,3 +282,18 @@ export class Scene extends Object3D { this.__removeObject(object.children[i]); } } + + +export class Light extends Object3D { + color: Color; + intensity: any; + position = new Vector3(0, 1, 0); + target = new Object3D(); + castShadow = false; + onlyShadow = false; + constructor(hex?: ColorConstructorArg, intensity: number = 1) { + super(); + this.color = new Color(hex); + this.intensity = intensity; + } +} diff --git a/packages/3Dmol/src/WebGL/core/Raycaster.ts b/packages/3Dmol/src/WebGL/core/Raycaster.ts index fdb543d0f..3d5ca1b9b 100644 --- a/packages/3Dmol/src/WebGL/core/Raycaster.ts +++ b/packages/3Dmol/src/WebGL/core/Raycaster.ts @@ -77,7 +77,6 @@ var w_0 = new Vector3(); // for cylinders, cylinder.c1 - ray.origin var v1 = new Vector3(); // all purpose local vector var v2 = new Vector3(); var v3 = new Vector3(); -//var facePlane = new $3Dmol.Plane(); var matrixPosition = new Vector3(); //object is a Sphere or (Bounding) Box diff --git a/packages/3Dmol/src/WebGL/core/index.ts b/packages/3Dmol/src/WebGL/core/index.ts index 39580e12d..e2b199bfa 100644 --- a/packages/3Dmol/src/WebGL/core/index.ts +++ b/packages/3Dmol/src/WebGL/core/index.ts @@ -1,4 +1,3 @@ -export * from "./Color"; export * from "./EventDispatcher"; export * from "./Geometry"; export * from "./Object3D"; diff --git a/packages/3Dmol/src/WebGL/index.ts b/packages/3Dmol/src/WebGL/index.ts index 0c154db9f..0ac66ffc0 100644 --- a/packages/3Dmol/src/WebGL/index.ts +++ b/packages/3Dmol/src/WebGL/index.ts @@ -7,6 +7,5 @@ export * from "./shaders" export * from "./shapes" export * from "./Camera" export * from "./Fog" -export * from "./Light" export * from "./Renderer" export * from "./SpritePlugin" diff --git a/packages/3Dmol/src/WebGL/materials/ImposterMaterial.ts b/packages/3Dmol/src/WebGL/materials/ImposterMaterial.ts index 7c8c633b5..c59cb1dc7 100644 --- a/packages/3Dmol/src/WebGL/materials/ImposterMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/ImposterMaterial.ts @@ -1,6 +1,6 @@ import { Coloring } from "./../constants/Coloring"; import { Shading } from "./../constants/Shading"; -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Vector3 } from "../math"; import { Material } from "./Material"; //Imposter material diff --git a/packages/3Dmol/src/WebGL/materials/InstancedMaterial.ts b/packages/3Dmol/src/WebGL/materials/InstancedMaterial.ts index cfa74c65c..f2bb60970 100644 --- a/packages/3Dmol/src/WebGL/materials/InstancedMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/InstancedMaterial.ts @@ -1,6 +1,6 @@ import { Coloring } from "../constants/Coloring"; import { Shading } from "../constants/Shading"; -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Vector3 } from "../math"; import { Material } from "./Material"; diff --git a/packages/3Dmol/src/WebGL/materials/LineBasicMaterial.ts b/packages/3Dmol/src/WebGL/materials/LineBasicMaterial.ts index 9be6a5973..a7e10e1d4 100644 --- a/packages/3Dmol/src/WebGL/materials/LineBasicMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/LineBasicMaterial.ts @@ -1,4 +1,4 @@ -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Material } from "./Material"; //Line basic material /** @constructor */ diff --git a/packages/3Dmol/src/WebGL/materials/Material.ts b/packages/3Dmol/src/WebGL/materials/Material.ts index 3d97b12ef..61c72587c 100644 --- a/packages/3Dmol/src/WebGL/materials/Material.ts +++ b/packages/3Dmol/src/WebGL/materials/Material.ts @@ -1,7 +1,8 @@ import {FrontSide} from "../constants/Sides"; -import { EventDispatcher, Color } from "../core"; +import { EventDispatcher } from "../core"; import type { Texture } from "../core"; import { Vector2, Vector3 } from "../math"; +import { Color } from "../../colors"; /** * Line and Mesh material types * @constructor @@ -60,7 +61,6 @@ export class Material extends EventDispatcher { ) { currentValue.copy(newValue); } else { - // @ts-ignore checked above this[key] = newValue; } } diff --git a/packages/3Dmol/src/WebGL/materials/MeshBasicMaterial.ts b/packages/3Dmol/src/WebGL/materials/MeshBasicMaterial.ts index a32c175ba..86392ca70 100644 --- a/packages/3Dmol/src/WebGL/materials/MeshBasicMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/MeshBasicMaterial.ts @@ -1,5 +1,5 @@ import { TextureOperations } from "./../constants/TextureOperations"; -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Material } from "./Material"; /** diff --git a/packages/3Dmol/src/WebGL/materials/MeshLambertMaterial.ts b/packages/3Dmol/src/WebGL/materials/MeshLambertMaterial.ts index 26cc19ae7..07d497603 100644 --- a/packages/3Dmol/src/WebGL/materials/MeshLambertMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/MeshLambertMaterial.ts @@ -3,7 +3,7 @@ import { Shading } from "./../constants/Shading"; import { Material } from "./Material"; //Mesh Lambert material -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Vector3 } from "../math"; /** @constructor */ diff --git a/packages/3Dmol/src/WebGL/materials/MeshOutlineMaterial.ts b/packages/3Dmol/src/WebGL/materials/MeshOutlineMaterial.ts index 87f35bc9b..0a403774b 100644 --- a/packages/3Dmol/src/WebGL/materials/MeshOutlineMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/MeshOutlineMaterial.ts @@ -1,4 +1,4 @@ -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Material } from "./Material"; //Outlined Mesh Lamert material /** @constructor */ diff --git a/packages/3Dmol/src/WebGL/materials/SphereImposterOutlineMaterial.ts b/packages/3Dmol/src/WebGL/materials/SphereImposterOutlineMaterial.ts index 4beabcbb7..8187b6964 100644 --- a/packages/3Dmol/src/WebGL/materials/SphereImposterOutlineMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/SphereImposterOutlineMaterial.ts @@ -1,4 +1,4 @@ -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { ImposterMaterial } from "./ImposterMaterial"; export class SphereImposterOutlineMaterial extends ImposterMaterial { diff --git a/packages/3Dmol/src/WebGL/materials/SpriteMaterial.ts b/packages/3Dmol/src/WebGL/materials/SpriteMaterial.ts index 29837f0ea..2c52bfdab 100644 --- a/packages/3Dmol/src/WebGL/materials/SpriteMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/SpriteMaterial.ts @@ -1,6 +1,6 @@ import { SpriteAlignment } from "../constants/SpriteAlignment"; import { Texture } from "../core/Texture"; -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Vector2 } from "../math"; import { Material } from "./Material"; export class SpriteMaterial extends Material { diff --git a/packages/3Dmol/src/WebGL/materials/StickImposterOutlineMaterial.ts b/packages/3Dmol/src/WebGL/materials/StickImposterOutlineMaterial.ts index 2063319e6..305b15749 100644 --- a/packages/3Dmol/src/WebGL/materials/StickImposterOutlineMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/StickImposterOutlineMaterial.ts @@ -1,4 +1,4 @@ -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { ImposterMaterial } from "./ImposterMaterial"; export class StickImposterOutlineMaterial extends ImposterMaterial { shaderID = "stickimposteroutline"; diff --git a/packages/3Dmol/src/WebGL/materials/VolumetricMaterial.ts b/packages/3Dmol/src/WebGL/materials/VolumetricMaterial.ts index dffc6a191..0d61f6a8b 100644 --- a/packages/3Dmol/src/WebGL/materials/VolumetricMaterial.ts +++ b/packages/3Dmol/src/WebGL/materials/VolumetricMaterial.ts @@ -1,7 +1,7 @@ //Volumetric material import { FrontSide } from "../constants/Sides"; -import { Color } from "../core/Color"; +import { Color } from "../../colors"; import { Material } from "./Material"; /** @constructor */ diff --git a/packages/3Dmol/src/WebGL/math/math.ts b/packages/3Dmol/src/WebGL/math/math.ts index 4446a8f9c..1fa0dd46e 100644 --- a/packages/3Dmol/src/WebGL/math/math.ts +++ b/packages/3Dmol/src/WebGL/math/math.ts @@ -762,46 +762,6 @@ export class Matrix4 { return snapped.isIdentity(); } - decompose(translation?: Vector3, rotation?: Quaternion, scale?: Vector3) { - const te = this.elements; - const mat4 = mRotation; - // grab the axis vectors - x.set(te[0], te[1], te[2]); - y.set(te[4], te[5], te[6]); - z.set(te[8], te[9], te[10]); - - translation = translation instanceof Vector3 ? translation : new Vector3(); - rotation = rotation instanceof Quaternion ? rotation : new Quaternion(); - scale = scale instanceof Vector3 ? scale : new Vector3(); - - scale.x = x.length(); - scale.y = y.length(); - scale.z = z.length(); - - translation.x = te[12]; - translation.y = te[13]; - translation.z = te[14]; - - // scale the rotation part - mat4.copy(this); - - mat4.elements[0] /= scale.x; - mat4.elements[1] /= scale.x; - mat4.elements[2] /= scale.x; - - mat4.elements[4] /= scale.y; - mat4.elements[5] /= scale.y; - mat4.elements[6] /= scale.y; - - mat4.elements[8] /= scale.z; - mat4.elements[9] /= scale.z; - mat4.elements[10] /= scale.z; - - // @ts-ignore - rotation.setFromRotationMatrix(mat4); - - return [translation, rotation, scale]; - } getScale(scale?: Vector3): Vector3 { const te = this.elements; @@ -1126,6 +1086,10 @@ export class Vector3 { return this; } + equals(b: Vector3) { + return this.x == b.x && this.y == b.y && this.z == b.z; + } + getPositionFromMatrix(m: Matrix4) { this.x = m.elements[12]; this.y = m.elements[13]; diff --git a/packages/3Dmol/src/WebGL/shaders/lib/basic/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/basic/uniforms.ts index fc9c06b10..41b3e52f8 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/basic/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/basic/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/instanced/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/instanced/uniforms.ts index 72250e9ce..9f09cc11e 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/instanced/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/instanced/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/lambert/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/lambert/uniforms.ts index 8eb1e0b51..c45027cb6 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/lambert/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/lambert/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/lambertdouble/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/lambertdouble/uniforms.ts index 72250e9ce..9f09cc11e 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/lambertdouble/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/lambertdouble/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/outline/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/outline/uniforms.ts index 5542bdfcb..0b0e447f2 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/outline/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/outline/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: "f", value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/sphereimposter/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/sphereimposter/uniforms.ts index 72250e9ce..9f09cc11e 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/sphereimposter/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/sphereimposter/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/sphereimposteroutline/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/sphereimposteroutline/uniforms.ts index d53468c84..c7a9add62 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/sphereimposteroutline/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/sphereimposteroutline/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/stickimposter/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/stickimposter/uniforms.ts index 72250e9ce..9f09cc11e 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/stickimposter/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/stickimposter/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/stickimposteroutline/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/stickimposteroutline/uniforms.ts index 4216cb880..f200b3214 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/stickimposteroutline/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/stickimposteroutline/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/lib/volumetric/uniforms.ts b/packages/3Dmol/src/WebGL/shaders/lib/volumetric/uniforms.ts index d6141c059..58fa379bb 100644 --- a/packages/3Dmol/src/WebGL/shaders/lib/volumetric/uniforms.ts +++ b/packages/3Dmol/src/WebGL/shaders/lib/volumetric/uniforms.ts @@ -1,4 +1,4 @@ -import {Color} from "../../../core/Color"; +import { Color } from "../../../../colors"; export const uniforms = { opacity: { type: 'f', value: 1.0 }, diff --git a/packages/3Dmol/src/WebGL/shaders/utils/clone.ts b/packages/3Dmol/src/WebGL/shaders/utils/clone.ts index 0067ba8e7..88adcec34 100644 --- a/packages/3Dmol/src/WebGL/shaders/utils/clone.ts +++ b/packages/3Dmol/src/WebGL/shaders/utils/clone.ts @@ -1,4 +1,4 @@ -import { Color } from "../../core/Color"; +import { Color } from "../../../colors"; export type Uniform = Record diff --git a/packages/3Dmol/src/WebGL/shapes/Sphere.ts b/packages/3Dmol/src/WebGL/shapes/Sphere.ts index 8432aabe6..a4bbebb11 100644 --- a/packages/3Dmol/src/WebGL/shapes/Sphere.ts +++ b/packages/3Dmol/src/WebGL/shapes/Sphere.ts @@ -36,7 +36,6 @@ export class Sphere { } equals(sphere: Sphere): boolean { - // @ts-ignore return sphere.center.equals(this.center) && sphere.radius === this.radius; } diff --git a/packages/3Dmol/src/autoload.ts b/packages/3Dmol/src/autoload.ts index b9465f33c..3bec453dc 100644 --- a/packages/3Dmol/src/autoload.ts +++ b/packages/3Dmol/src/autoload.ts @@ -3,7 +3,7 @@ import { createViewer } from "./GLViewer"; import { SurfaceType } from "./ProteinSurface4"; import { specStringToObject } from "./utilities"; -import { CC } from "./WebGL"; +import { CC } from "./colors"; export var autoinit = false; export var processing_autoinit = false; diff --git a/packages/3Dmol/src/colors.ts b/packages/3Dmol/src/colors.ts index 3d403d4c8..ce6fd983d 100644 --- a/packages/3Dmol/src/colors.ts +++ b/packages/3Dmol/src/colors.ts @@ -1,6 +1,147 @@ -import { builtinGradients } from "./Gradient"; -import { getAtomProperty } from "./utilities"; -import { CC } from "./WebGL"; +export interface Colored { + r: number; + g: number; + b: number; + a?: number; +} + +export type ColorConstructorArg = number | Color | Colored | undefined; +export class Color implements Colored { + r: number = 0.0; + g: number = 0.0; + b: number = 0.0; + + constructor(r?: ColorConstructorArg, g?: number, b?: number) { + if (arguments.length > 1 && typeof r === "number") { + this.r = r || 0.0; + this.g = g || 0.0; + this.b = b || 0.0; + + return this; + } + + return this.set(r || 0.0); + } + + set(val: Color | number | T): Color { + if (val instanceof Color) return val.clone(); + else if (typeof val === "number") this.setHex(val); + else if (typeof val === "object") { + this.r = val?.r || 0.0; + this.g = val?.g || 0.0; + this.b = val?.b || 0.0; + } + return this; + } + + setHex(hex: number): Color { + hex = Math.floor(hex); + + this.r = ((hex >> 16) & 255) / 255; + this.g = ((hex >> 8) & 255) / 255; + this.b = (hex & 255) / 255; + + return this; + } + + getHex(): number { + var R = Math.round(this.r * 255); + var G = Math.round(this.g * 255); + var B = Math.round(this.b * 255); + return (R << 16) | (G << 8) | B; + } + + clone(): Color { + return new Color(this.r, this.g, this.b); + } + + copy(color: Color): Color { + this.r = color.r; + this.g = color.g; + this.b = color.b; + + return this; + } + + //return object that represents color components from 0 to 255 + scaled(): Colored { + var ret: Partial = {}; + ret.r = Math.round(this.r * 255); + ret.g = Math.round(this.g * 255); + ret.b = Math.round(this.b * 255); + ret.a = 1.0; + return ret as T; + } +} + +// in an attempt to reduce memory overhead, cache all $3Dmol.Colors +// this makes things a little faster +export class CC { + static rgbRegEx = + /rgb(a?)\(\s*([^ ,\)\t]+)\s*,\s*([^ ,\)\t]+)\s*,\s*([^ ,\)\t]+)/i; + static cache: Record = { 0: new Color(0) }; + static color(hex: undefined): Color; + static color(hex: number | string): Color; + static color(hex: number[]): Color[]; + static color(hex?: unknown): unknown { + // Undefined values default to black + if (!hex) return CC.cache[0]; + // cache hits + if (typeof hex === "number" && typeof CC.cache[hex] !== "undefined") + return CC.cache[hex]; + + // arrays + if (hex && Array.isArray(hex)) + // parse elements recursively + return hex.map(CC.color as (hex: number) => Color); + + // numbers and hex strings + let hexval = CC.getHex(hex as (string | number)); + let c = new Color(hexval); + CC.cache[hexval] = c; + return c; + } + + static getHex(hex: Array): number[]; + static getHex(hex: string | number): number; + static getHex(hex: unknown): unknown { + if (Array.isArray(hex)) return hex.map(CC.getHex) as number[]; + if (typeof hex === "string") { + let hexs: string = hex as string; + if (!isNaN(parseInt(hexs))) return parseInt(hexs); + hexs = hexs.trim(); + + if (hexs.length == 4 && hexs[0] == "#") { + hexs = "#" + hexs[1] + hexs[1] + hexs[2] + hexs[2] + hexs[3] + hexs[3]; //expand to full hex number + } + + if (hexs.length == 7 && hexs[0] == "#") { + return parseInt(hexs.substring(1), 16); + } + + let m = CC.rgbRegEx.exec(hexs); + if (m) { + if (m[1] != "") { + console.log( + "WARNING: Opacity value in rgba ignored. Specify separately as opacity attribute." + ); + } + let ret = 0; + for (let i = 2; i < 5; i++) { + ret *= 256; + let val = m[i].endsWith("%") + ? (255 * parseFloat(m[i])) / 100 + : parseFloat(m[i]); + ret += Math.round(val); + } + return ret; + } + return (window as any)?.$3Dmol?.htmlColors[hex.toLowerCase()] || 0x000000; + } + return hex as number; + } +} + export const htmlColors = { aliceblue: 0xf0f8ff, @@ -654,84 +795,3 @@ export const builtinColorSchemes = { yellowCarbon: { prop: "elem", map: elementColors.yellowCarbon }, blueCarbon: { prop: "elem", map: elementColors.blueCarbon }, }; - -/** Return proper color for atom given style - * @param {AtomSpec} atom - * @param {AtomStyle} style - * @return {Color} - */ -export function getColorFromStyle(atom, style) { - var scheme = style.colorscheme; - if (typeof builtinColorSchemes[scheme] != "undefined") { - scheme = builtinColorSchemes[scheme]; - } else if (typeof scheme == "string" && scheme.endsWith("Carbon")) { - //any color you want of carbon - var ccolor = scheme - .substring(0, scheme.lastIndexOf("Carbon")) - .toLowerCase(); - if (typeof htmlColors[ccolor] != "undefined") { - var newscheme = { ...elementColors.defaultColors }; - newscheme.C = htmlColors[ccolor]; - builtinColorSchemes[scheme] = { prop: "elem", map: newscheme }; - scheme = builtinColorSchemes[scheme]; - } - } - - var color = atom.color; - if (typeof style.color != "undefined" && style.color != "spectrum") - color = style.color; - if (typeof scheme != "undefined") { - var prop, val; - if (typeof elementColors[scheme] != "undefined") { - //name of builtin colorscheme - scheme = elementColors[scheme]; - if (typeof scheme[atom[scheme.prop]] != "undefined") { - color = scheme.map[atom[scheme.prop]]; - } - } else if (typeof scheme[atom[scheme.prop]] != "undefined") { - //actual color scheme provided - color = scheme.map[atom[scheme.prop]]; - } else if ( - typeof scheme.prop != "undefined" && - typeof scheme.gradient != "undefined" - ) { - //apply a property mapping - prop = scheme.prop; - var grad = scheme.gradient; //redefining scheme - if (typeof builtinGradients[grad] != "undefined") { - grad = new builtinGradients[grad]( - scheme.min, - scheme.max, - scheme.mid - ); - } - - var range = grad.range() || [-1, 1]; //sensible default - val = getAtomProperty(atom, prop); - if (val != null) { - color = grad.valueToHex(val, range); - } - } else if ( - typeof scheme.prop != "undefined" && - typeof scheme.map != "undefined" - ) { - //apply a discrete property mapping - prop = scheme.prop; - val = getAtomProperty(atom, prop); - if (typeof scheme.map[val] != "undefined") { - color = scheme.map[val]; - } - } else if (typeof style.colorscheme[atom.elem] != "undefined") { - //actual color scheme provided - color = style.colorscheme[atom.elem]; - } else { - console.log("Could not interpret colorscheme " + scheme); - } - } else if (typeof style.colorfunc != "undefined") { - //this is a user provided function for turning an atom into a color - color = style.colorfunc(atom); - } - - var C = CC.color(color); - return C; -}; diff --git a/packages/3Dmol/src/glcartoon.ts b/packages/3Dmol/src/glcartoon.ts index f107b0516..279da569e 100644 --- a/packages/3Dmol/src/glcartoon.ts +++ b/packages/3Dmol/src/glcartoon.ts @@ -3,13 +3,12 @@ //of atoms with assigned secondary structure import { Vector3 } from "./WebGL/math"; -import { Geometry, CC, Material } from "./WebGL"; import { Triangle, Sphere } from "./WebGL/shapes"; -import { MeshDoubleLambertMaterial, Coloring, Mesh } from "./WebGL"; +import { MeshDoubleLambertMaterial, Mesh, Geometry, Material, Coloring } from "./WebGL"; import { Gradient } from "./Gradient"; -import { getColorFromStyle } from "./colors"; +import { CC } from "./colors"; import { GLDraw } from "./GLDraw"; -import { isNumeric } from "./utilities"; +import { isNumeric, getColorFromStyle } from "./utilities"; /** * A visualization of protein or nucleic acid secondary structure. Applying this to other molecules will not show anything. diff --git a/packages/3Dmol/src/index.ts b/packages/3Dmol/src/index.ts index c763d9b76..ab12ce9d8 100644 --- a/packages/3Dmol/src/index.ts +++ b/packages/3Dmol/src/index.ts @@ -6,7 +6,8 @@ export * from "./colors"; export * from "./Label"; export * from "./partialCharges"; export * from "./parsers"; -export * from "./WebGL"; +export * from "./WebGL/math"; +export * from "./WebGL/shapes"; export * from "./utilities"; export * from "./ProteinSurface4" export * from "./VolumeData" diff --git a/packages/3Dmol/src/parsers/utils/assignBonds.ts b/packages/3Dmol/src/parsers/utils/assignBonds.ts index 7ba07956c..cc63d8f3d 100644 --- a/packages/3Dmol/src/parsers/utils/assignBonds.ts +++ b/packages/3Dmol/src/parsers/utils/assignBonds.ts @@ -74,15 +74,12 @@ export function assignBonds(atoms) { { x: 1, y: 1, z: 0 }, { x: 1, y: 1, z: 1 }, ]; - for (let x in grid) { - // @ts-ignore - x = parseInt(x); - for (let y in grid[x]) { - // @ts-ignore - y = parseInt(y); - for (let z in grid[x][y]) { - // @ts-ignore - z = parseInt(z); + for (let xg in grid) { + let x = parseInt(xg); + for (let yg in grid[x]) { + let y = parseInt(yg); + for (let zg in grid[x][y]) { + let z = parseInt(zg); let points = grid[x][y][z]; for (let i = 0; i < points.length; i++) { diff --git a/packages/3Dmol/src/parsers/utils/getSinglePDB.ts b/packages/3Dmol/src/parsers/utils/getSinglePDB.ts index 0c37523fd..c4cecfe29 100644 --- a/packages/3Dmol/src/parsers/utils/getSinglePDB.ts +++ b/packages/3Dmol/src/parsers/utils/getSinglePDB.ts @@ -119,13 +119,12 @@ export function getSinglePDB(lines, options, sslookup) { for (let j = 0; j < 4; j++) { var to = parseInt(line.substr(coffsets[j], 5)); var toindex = serialToIndex[to]; + let from_to = fromindex+":"+toindex; var toAtom = atoms[toindex]; if (fromAtom !== undefined && toAtom !== undefined) { // duplicated conect records indicate bond order - // @ts-ignore - if (!seenbonds[[fromindex, toindex]]) { - // @ts-ignore - seenbonds[[fromindex, toindex]] = 1; + if (!seenbonds[from_to]) { + seenbonds[from_to] = 1; if ( fromAtom.bonds.length == 0 || fromAtom.bonds[fromAtom.bonds.length - 1] != toindex @@ -135,13 +134,11 @@ export function getSinglePDB(lines, options, sslookup) { } } else { //update bond order - // @ts-ignore - seenbonds[[fromindex, toindex]] += 1; + seenbonds[from_to] += 1; for (let bi = 0; bi < fromAtom.bonds.length; bi++) { if (fromAtom.bonds[bi] == toindex) { - // @ts-ignore - var newbo = seenbonds[[fromindex, toindex]]; + var newbo = seenbonds[from_to]; if (newbo >= 4) { //aromatic fromAtom.bondOrder[bi] = 1; diff --git a/packages/3Dmol/src/utilities.ts b/packages/3Dmol/src/utilities.ts index 1db234770..75b0be949 100644 --- a/packages/3Dmol/src/utilities.ts +++ b/packages/3Dmol/src/utilities.ts @@ -1,7 +1,8 @@ //a collection of miscellaneous utility functions -import { Gradient } from "./Gradient"; +import { builtinGradients, Gradient } from "./Gradient"; import { VolumeData } from "./VolumeData"; +import {builtinColorSchemes, CC, elementColors, htmlColors, Color} from "./colors"; declare var $; @@ -563,3 +564,86 @@ export function download(query, viewer, options, callback?) { } else return promise; }; + + +/** Return proper color for atom given style + * @param {AtomSpec} atom + * @param {AtomStyle} style + * @return {Color} + */ +export function getColorFromStyle(atom, style):Color { + let scheme = style.colorscheme; + if (typeof builtinColorSchemes[scheme] != "undefined") { + scheme = builtinColorSchemes[scheme]; + } else if (typeof scheme == "string" && scheme.endsWith("Carbon")) { + //any color you want of carbon + let ccolor = scheme + .substring(0, scheme.lastIndexOf("Carbon")) + .toLowerCase(); + if (typeof htmlColors[ccolor] != "undefined") { + let newscheme = { ...elementColors.defaultColors }; + newscheme.C = htmlColors[ccolor]; + builtinColorSchemes[scheme] = { prop: "elem", map: newscheme }; + scheme = builtinColorSchemes[scheme]; + } + } + + let color = atom.color; + if (typeof style.color != "undefined" && style.color != "spectrum") + color = style.color; + if (typeof scheme != "undefined") { + let prop, val; + if (typeof elementColors[scheme] != "undefined") { + //name of builtin colorscheme + scheme = elementColors[scheme]; + if (typeof scheme[atom[scheme.prop]] != "undefined") { + color = scheme.map[atom[scheme.prop]]; + } + } else if (typeof scheme[atom[scheme.prop]] != "undefined") { + //actual color scheme provided + color = scheme.map[atom[scheme.prop]]; + } else if ( + typeof scheme.prop != "undefined" && + typeof scheme.gradient != "undefined" + ) { + //apply a property mapping + prop = scheme.prop; + var grad = scheme.gradient; //redefining scheme + if (typeof builtinGradients[grad] != "undefined") { + grad = new builtinGradients[grad]( + scheme.min, + scheme.max, + scheme.mid + ); + } + + let range = grad.range() || [-1, 1]; //sensible default + val = getAtomProperty(atom, prop); + if (val != null) { + color = grad.valueToHex(val, range); + } + } else if ( + typeof scheme.prop != "undefined" && + typeof scheme.map != "undefined" + ) { + //apply a discrete property mapping + prop = scheme.prop; + val = getAtomProperty(atom, prop); + if (typeof scheme.map[val] != "undefined") { + color = scheme.map[val]; + } + } else if (typeof style.colorscheme[atom.elem] != "undefined") { + //actual color scheme provided + color = style.colorscheme[atom.elem]; + } else { + console.log("Could not interpret colorscheme " + scheme); + } + } else if (typeof style.colorfunc != "undefined") { + //this is a user provided function for turning an atom into a color + color = style.colorfunc(atom); + } + + let C = CC.color(color); + return C; + }; + \ No newline at end of file diff --git a/packages/3Dmol/tests/auto/tests/centershapes.js b/packages/3Dmol/tests/auto/tests/centershapes.js new file mode 100644 index 000000000..64c06df87 --- /dev/null +++ b/packages/3Dmol/tests/auto/tests/centershapes.js @@ -0,0 +1,9 @@ + +viewer.addBox({center:{x:0,y:0,z:0},dimensions: {w:3,h:3,d:2},color:'darkblue'}); +viewer.zoomTo(); +viewer.zoom(0.5); +viewer.addSphere({center:{x:10,y:0,z:0},radius:3,color:'grey'}) +viewer.render( /*no callback */ ); +viewer.center(undefined, 1000, true); +viewer.rotate(90); +viewer.render(); diff --git a/packages/3Dmol/tests/auto/tests/fitslabfog.js b/packages/3Dmol/tests/auto/tests/fitslabfog.js new file mode 100644 index 000000000..4228fd43e --- /dev/null +++ b/packages/3Dmol/tests/auto/tests/fitslabfog.js @@ -0,0 +1,7 @@ +$3Dmol.download("pdb:3erk",viewer,{},function(){ + viewer.setStyle("cartoon"); + viewer.setStyle({resn:'SB4'},{'stick':{'colorscheme':'purpleCarbon'}}); + viewer.zoomTo({resn:'SB4'}); + viewer.fitSlab({resn:'SB4'}); + viewer.render(); +}); \ No newline at end of file diff --git a/packages/3Dmol/tests/auto/tests/testcartoonstyles.js b/packages/3Dmol/tests/auto/tests/testcartoonstyles.js new file mode 100644 index 000000000..1f9a422ca --- /dev/null +++ b/packages/3Dmol/tests/auto/tests/testcartoonstyles.js @@ -0,0 +1,9 @@ +$3Dmol.download("pdb:3VOV", viewer, {}, function () { + viewer.setStyle({ chain: 'A' }, { cartoon: { style: 'edged', color: 'blue' } }); + viewer.setStyle({ chain: 'B' }, { cartoon: { thickness: 0, color: 'purple' } }); + viewer.setStyle({ chain: 'C' }, { cartoon: { color: 'white' } }); + viewer.setStyle({ chain: 'D' }, { cartoon: { thickness: 2.0, tubes: 'true' } }); + viewer.zoom(2); + viewer.rotate(90); + viewer.render(); +}); diff --git a/packages/3Dmol/tests/auto/tests/testfescale.js b/packages/3Dmol/tests/auto/tests/testfescale.js index 026b957e1..ee352883a 100644 --- a/packages/3Dmol/tests/auto/tests/testfescale.js +++ b/packages/3Dmol/tests/auto/tests/testfescale.js @@ -119,6 +119,6 @@ $$$$ let data = $3Dmol.$('#sdf').val(); viewer.addModel(data,'sdf') viewer.setStyle({sphere: {scale: 0.5, radius: 0.5}}) -viewer.render() +viewer.render(/* no callback*/ ) viewer.zoomTo(); viewer.render(); diff --git a/packages/3Dmol/tests/auto/tests/testtripleline.js b/packages/3Dmol/tests/auto/tests/testtripleline.js new file mode 100644 index 000000000..3f555942d --- /dev/null +++ b/packages/3Dmol/tests/auto/tests/testtripleline.js @@ -0,0 +1,8 @@ +$3Dmol.download("cid:5975", viewer, {}, function () { + viewer.setStyle('line'); + + viewer.zoomTo(); + viewer.zoom(2); + viewer.rotate(90,'x'); + viewer.render(); +}); \ No newline at end of file diff --git a/packages/3Dmol/tests/auto/tests/testtriplestick.js b/packages/3Dmol/tests/auto/tests/testtriplestick.js new file mode 100644 index 000000000..6059ca0f9 --- /dev/null +++ b/packages/3Dmol/tests/auto/tests/testtriplestick.js @@ -0,0 +1,6 @@ +/* +@div +
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