speck-renderer/dist/src/xyz.js

Browser-based WebGL molecule renderer with the goal of producing figures that are as attractive as they are practical.

"use strict";

module.exports = function (data) {
    var lines = data.split('\n');
    var natoms = parseInt(lines[0]);
    var nframes = Math.floor(lines.length / (natoms + 2));
    var trajectory = [];
    for (var i = 0; i < nframes; i++) {
        var atoms = [];
        for (var j = 0; j < natoms; j++) {
            var line = lines[i * (natoms + 2) + j + 2].split(/\s+/);
            var atom = {};
            var k = 0;
            while (line[k] == "") {
                k++;
            }atom.symbol = line[k++];
            atom.position = [parseFloat(line[k++]), parseFloat(line[k++]), parseFloat(line[k++])];
            atoms.push(atom);
        }
        trajectory.push(atoms);
    }
    return trajectory;
};