bytev-charts
Version:
基于echarts和JavaScript及ES6封装的一个可以直接调用的图表组件库，内置主题设计，简单快捷，且支持用户自定义配置； npm 安装方式: npm install bytev-charts 若启动提示还需额外install插件,则运行 npm install @babel/runtime-corejs2 即可;
275 lines (252 loc) • 7.98 kB
JavaScript
import "core-js/modules/es.regexp.exec.js";
import "core-js/modules/es.string.replace.js";
import "core-js/modules/es.string.split.js";
import _Object$assign from "@babel/runtime-corejs2/core-js/object/assign";
import _Object$create from "@babel/runtime-corejs2/core-js/object/create";
import _parseInt from "@babel/runtime-corejs2/core-js/parse-int";
import _parseFloat from "@babel/runtime-corejs2/core-js/parse-float";
console.warn("THREE.PDBLoader: As part of the transition to ES6 Modules, the files in 'examples/js' were deprecated in May 2020 (r117) and will be deleted in December 2020 (r124). You can find more information about developing using ES6 Modules in https://threejs.org/docs/#manual/en/introduction/Installation.");
THREE.PDBLoader = function (manager) {
THREE.Loader.call(this, manager);
};
THREE.PDBLoader.prototype = _Object$assign(_Object$create(THREE.Loader.prototype), {
constructor: THREE.PDBLoader,
load: function load(url, onLoad, onProgress, onError) {
var scope = this;
var loader = new THREE.FileLoader(scope.manager);
loader.setPath(scope.path);
loader.setRequestHeader(scope.requestHeader);
loader.load(url, function (text) {
try {
onLoad(scope.parse(text));
} catch (e) {
if (onError) {
onError(e);
} else {
console.error(e);
}
scope.manager.itemError(url);
}
}, onProgress, onError);
},
// Based on CanvasMol PDB parser
parse: function parse(text) {
function trim(text) {
return text.replace(/^\s\s*/, '').replace(/\s\s*$/, '');
}
function capitalize(text) {
return text.charAt(0).toUpperCase() + text.substr(1).toLowerCase();
}
function hash(s, e) {
return 's' + Math.min(s, e) + 'e' + Math.max(s, e);
}
function parseBond(start, length) {
var eatom = _parseInt(lines[i].substr(start, length));
if (eatom) {
var h = hash(satom, eatom);
if (_bhash[h] === undefined) {
_bonds.push([satom - 1, eatom - 1, 1]);
_bhash[h] = _bonds.length - 1;
} else {// doesn't really work as almost all PDBs
// have just normal bonds appearing multiple
// times instead of being double/triple bonds
// bonds[bhash[h]][2] += 1;
}
}
}
function buildGeometry() {
var build = {
geometryAtoms: new THREE.BufferGeometry(),
geometryBonds: new THREE.BufferGeometry(),
json: {
atoms: atoms
}
};
var geometryAtoms = build.geometryAtoms;
var geometryBonds = build.geometryBonds;
var i, l;
var x, y, z;
var verticesAtoms = [];
var colorsAtoms = [];
var verticesBonds = []; // atoms
for (i = 0, l = atoms.length; i < l; i++) {
var atom = atoms[i];
x = atom[0];
y = atom[1];
z = atom[2];
verticesAtoms.push(x, y, z);
var r = atom[3][0] / 255;
var g = atom[3][1] / 255;
var b = atom[3][2] / 255;
colorsAtoms.push(r, g, b);
} // bonds
for (i = 0, l = _bonds.length; i < l; i++) {
var bond = _bonds[i];
var start = bond[0];
var end = bond[1];
var startAtom = _atomMap[start];
var endAtom = _atomMap[end];
x = startAtom[0];
y = startAtom[1];
z = startAtom[2];
verticesBonds.push(x, y, z);
x = endAtom[0];
y = endAtom[1];
z = endAtom[2];
verticesBonds.push(x, y, z);
} // build geometry
geometryAtoms.setAttribute('position', new THREE.Float32BufferAttribute(verticesAtoms, 3));
geometryAtoms.setAttribute('color', new THREE.Float32BufferAttribute(colorsAtoms, 3));
geometryBonds.setAttribute('position', new THREE.Float32BufferAttribute(verticesBonds, 3));
return build;
}
var CPK = {
h: [255, 255, 255],
he: [217, 255, 255],
li: [204, 128, 255],
be: [194, 255, 0],
b: [255, 181, 181],
c: [144, 144, 144],
n: [48, 80, 248],
o: [255, 13, 13],
f: [144, 224, 80],
ne: [179, 227, 245],
na: [171, 92, 242],
mg: [138, 255, 0],
al: [191, 166, 166],
si: [240, 200, 160],
p: [255, 128, 0],
s: [255, 255, 48],
cl: [31, 240, 31],
ar: [128, 209, 227],
k: [143, 64, 212],
ca: [61, 255, 0],
sc: [230, 230, 230],
ti: [191, 194, 199],
v: [166, 166, 171],
cr: [138, 153, 199],
mn: [156, 122, 199],
fe: [224, 102, 51],
co: [240, 144, 160],
ni: [80, 208, 80],
cu: [200, 128, 51],
zn: [125, 128, 176],
ga: [194, 143, 143],
ge: [102, 143, 143],
as: [189, 128, 227],
se: [255, 161, 0],
br: [166, 41, 41],
kr: [92, 184, 209],
rb: [112, 46, 176],
sr: [0, 255, 0],
y: [148, 255, 255],
zr: [148, 224, 224],
nb: [115, 194, 201],
mo: [84, 181, 181],
tc: [59, 158, 158],
ru: [36, 143, 143],
rh: [10, 125, 140],
pd: [0, 105, 133],
ag: [192, 192, 192],
cd: [255, 217, 143],
"in": [166, 117, 115],
sn: [102, 128, 128],
sb: [158, 99, 181],
te: [212, 122, 0],
i: [148, 0, 148],
xe: [66, 158, 176],
cs: [87, 23, 143],
ba: [0, 201, 0],
la: [112, 212, 255],
ce: [255, 255, 199],
pr: [217, 255, 199],
nd: [199, 255, 199],
pm: [163, 255, 199],
sm: [143, 255, 199],
eu: [97, 255, 199],
gd: [69, 255, 199],
tb: [48, 255, 199],
dy: [31, 255, 199],
ho: [0, 255, 156],
er: [0, 230, 117],
tm: [0, 212, 82],
yb: [0, 191, 56],
lu: [0, 171, 36],
hf: [77, 194, 255],
ta: [77, 166, 255],
w: [33, 148, 214],
re: [38, 125, 171],
os: [38, 102, 150],
ir: [23, 84, 135],
pt: [208, 208, 224],
au: [255, 209, 35],
hg: [184, 184, 208],
tl: [166, 84, 77],
pb: [87, 89, 97],
bi: [158, 79, 181],
po: [171, 92, 0],
at: [117, 79, 69],
rn: [66, 130, 150],
fr: [66, 0, 102],
ra: [0, 125, 0],
ac: [112, 171, 250],
th: [0, 186, 255],
pa: [0, 161, 255],
u: [0, 143, 255],
np: [0, 128, 255],
pu: [0, 107, 255],
am: [84, 92, 242],
cm: [120, 92, 227],
bk: [138, 79, 227],
cf: [161, 54, 212],
es: [179, 31, 212],
fm: [179, 31, 186],
md: [179, 13, 166],
no: [189, 13, 135],
lr: [199, 0, 102],
rf: [204, 0, 89],
db: [209, 0, 79],
sg: [217, 0, 69],
bh: [224, 0, 56],
hs: [230, 0, 46],
mt: [235, 0, 38],
ds: [235, 0, 38],
rg: [235, 0, 38],
cn: [235, 0, 38],
uut: [235, 0, 38],
uuq: [235, 0, 38],
uup: [235, 0, 38],
uuh: [235, 0, 38],
uus: [235, 0, 38],
uuo: [235, 0, 38]
};
var atoms = [];
var _bonds = [];
var _bhash = {};
var _atomMap = {};
var x, y, z, index, e; // parse
var lines = text.split('\n');
for (var i = 0, l = lines.length; i < l; i++) {
if (lines[i].substr(0, 4) === 'ATOM' || lines[i].substr(0, 6) === 'HETATM') {
x = _parseFloat(lines[i].substr(30, 7));
y = _parseFloat(lines[i].substr(38, 7));
z = _parseFloat(lines[i].substr(46, 7));
index = _parseInt(lines[i].substr(6, 5)) - 1;
e = trim(lines[i].substr(76, 2)).toLowerCase();
if (e === '') {
e = trim(lines[i].substr(12, 2)).toLowerCase();
}
var atomData = [x, y, z, CPK[e], capitalize(e)];
atoms.push(atomData);
_atomMap[index] = atomData;
} else if (lines[i].substr(0, 6) === 'CONECT') {
var satom = _parseInt(lines[i].substr(6, 5));
parseBond(11, 5);
parseBond(16, 5);
parseBond(21, 5);
parseBond(26, 5);
}
} // build and return geometry
return buildGeometry();
}
});