'use strict';
/**
* @fileoverview Class holding the atomic models to be plotted
* @module
*/
import _ from 'lodash';
import * as mjs from 'mathjs';
import {
PeriodicTable as PeriodicTable
} from 'mendeleev';
import {
Atoms as Atoms
} from 'crystcif-parse';
import * as utils from './utils.js';
import * as data from './data.js';
import {
QueryParser as QueryParser
} from './query.js';
import {
ModelView as ModelView
} from './modelview.js';
const LABEL_HEIGHT = 0.04; // For now fixed, just a value that works
/** An 'image' of a single atom from a model. This represents a specific periodic copy of that atom (if applicable). */
class AtomImage {
/**
* @class
* @param {Model} model The model from which the image is from
* @param {int} index Index of the atom in the model
* @param {Array} ijk Indices of the cell in which the image is located
*/
constructor(model, index, ijk) {
this._model = model;
this._index = index;
this._ijk = ijk || [0, 0, 0];
// String ID
this._id = this._index + '_' + _.join(this._ijk, '_');
// Integer index
this._img_index = utils.supercellIndex(index, this._ijk,
model.supercell, model.length);
this._xyz0 = model._positions[index];
this._bondsFrom = []; // BondImages of bonds for which this is atom1
this._bondsTo = []; // BondImages of bonds for which this is atom2
if (!model.periodic) {
this._fxyz0 = null;
this._fxyz = null;
this._xyz = this._xyz0;
} else {
this._fxyz0 = model._scaled_positions[index];
this._fxyz = [this._fxyz0[0] + ijk[0],
this._fxyz0[1] + ijk[1],
this._fxyz0[2] + ijk[2]
];
this._xyz = mjs.multiply(this._fxyz, model._cell);
}
this._isotope = null; // By default look up the model
// Visual properties
this._visible = false;
this._color = this.cpkColor;
this._uses_cpk = true;
this._base_radius = this.vdwRadius / 4.0;
this._scale = 1.0;
this._opacity = 1.0;
this._highlighted = false;
this._mesh = null; // Will be created when first requested
this._aura = null;
this._labels = {};
this._ellipsoids = {};
}
/**
* Model this atom belongs to
* @readonly
* @type {Model}
*/
get model() {
return this._model;
}
/**
* Renderer used by this atom
* @readonly
* @type {Renderer}
*/
get renderer() {
var m = this.model;
if (m) {
return m._renderer;
}
return null;
}
/**
* Index of the atom
* @readonly
* @type {int}
*/
get index() {
return this._index;
}
/**
* String ID of the image
* @readonly
* @type {String}
*/
get id() {
return this._id;
}
/**
* Index of this image
* @readonly
* @type {int}
*/
get imgIndex() {
return this._img_index;
}
/**
* Index of the species of this atom
* @readonly
* @type {int}
*/
get speciesIndex() {
return this._model._species_indices[this._index];
}
/**
* Symbol of this atom's element
* @readonly
* @type {String}
*/
get element() {
return this._model._elems[this._index];
}
/**
* Crystal site label of this atom
* @readonly
* @type {String}
*/
get crystLabel() {
return this._model._labels[this._index];
}
/**
* Periodic table information for this atom's element
* @readonly
* @type {Object}
*/
get elementData() {
return data.getElementData(this.element);
}
/**
* Information for this atom's isotope
* @readonly
* @type {Object}
*/
get isotopeData() {
let idata = this._isotope;
if (idata === null)
idata = this._model._isotopes[this._index];
return idata;
}
/**
* Atomic mass of this atom's isotope
* @type {int}
*/
get isotope() {
return this.isotopeData.A;
}
set isotope(A) {
this._isotope = data.getIsotopeData(this.element, A);
if (this._isotope === null)
throw Error('Isotope does not exist for this element');
// Reset color
if (this._uses_cpk) {
this.color = null;
}
}
/**
* Atomic mass of the global isotope set as default for this atom's species
* @type {int}
*/
set isotopeGlobal(A) {
// Set the isotope for this atom in the model
let iso = data.getIsotopeData(this.element, A);
if (iso === null)
throw Error('Isotope does not exist for this element');
this._model._isotopes[this._index] = iso;
// Reset color
if (this._uses_cpk) {
this.color = null;
}
}
/**
* Atomic number of element
* @readonly
* @type {int}
*/
get number() {
var el = PeriodicTable.getElement(this.element);
return (el ? el.number : 0);
}
/**
* Hex integer code of the conventional CPK color used for this element
* (altered in case of non-standard isotopes)
* @readonly
* @type {int}
*/
get cpkColor() {
return data.getCpkColor(this.element, this.isotope);
}
/**
* Van dew Waals radius for this element
* @readonly
* @type {float}
*/
get vdwRadius() {
return data.getVdwRadius(this.element);
}
/**
* Bonds from this atom
* @readonly
* @type {BondImage[]}
*/
get bondsFrom() {
return Array.from(this._bondsFrom);
}
/**
* Bonds to this atom
* @readonly
* @type {BondImage[]}
*/
get bondsTo() {
return Array.from(this._bondsTo);
}
/**
* All bonds connected to this atom
* @readonly
* @type {BondImage[]}
*/
get bonds() {
return _.concat(this._bondsFrom, this._bondsTo);
}
/**
* All atoms bonded to this atom
* @readonly
* @type {AtomImage[]}
*/
get bondedAtoms() {
return _.concat(_.map(this._bondsFrom, function(b) {
return b.atom2;
}),
_.map(this._bondsTo, function(b) {
return b.atom1;
}));
}
/**
* Cell indices of this atom image
* @readonly
* @type {int[]}
*/
get ijk() {
return Array.from(this._ijk);
}
/**
* Position of this atom's original
* @readonly
* @type {float[]}
*/
get xyz0() {
return Array.from(this._xyz0);
}
/**
* Position of this atom image
* @readonly
* @type {float[]}
*/
get xyz() {
return Array.from(this._xyz);
}
/**
* Fractional coordinates of this atom's original
* @readonly
* @type {float[]}
*/
get fxyz0() {
return Array.from(this._fxyz0);
}
/**
* Fractional coordinates of this atom image
* @readonly
* @type {float[]}
*/
get fxyz() {
return Array.from(this._fxyz);
}
/**
* Index of the molecule this atom belongs to
* @readonly
* @type {int}
*/
get moleculeIndex() {
return this._model._molinds[this._index];
}
/**
* Mesh corresponding to this atom image
* @readonly
* @type {AtomMesh}
*/
get mesh() {
var r = this.renderer;
if (!this._mesh && r) {
this._mesh = new r.Primitives.AtomMesh(this._xyz, this.radius, this._color);
this._mesh.image = this;
}
return this._mesh;
}
/**
* Aura used to highlight this atom image
* @readonly
* @type {AuraMesh}
*/
get aura() {
var r = this.renderer;
if (!this._aura && r) {
this._aura = new r.Primitives.AuraMesh({
radius: this.radius,
scale: 0.02
});
this.mesh.add(this._aura);
}
return this._aura;
}
// Get and set graphical properties
/**
* Whether the atom is visible
* @type {bool}
*/
get visible() {
return this._visible;
}
set visible(v) {
this._visible = v;
var mesh = this.mesh;
if (v) {
this.renderer.add(mesh, 'model');
} else {
this.renderer.remove(mesh, 'model');
}
// Update aura visibility
this.highlighted = this._highlighted;
// Update connected bonds' visibility
for (let i = 0; i < this._bondsFrom.length; ++i) {
let b = this._bondsFrom[i];
b.visible = b._visible;
}
for (let i = 0; i < this._bondsTo.length; ++i) {
let b = this._bondsTo[i];
b.visible = b._visible;
}
}
/**
* Starting radius of the atom
* @type {float}
*/
get baseRadius() {
return this._base_radius;
}
set baseRadius(r) {
if (r == null) { // Default value
r = this.vdwRadius / 4.0;
}
this._base_radius = r;
var mesh = this.mesh;
mesh.atom_radius = this.radius;
}
/**
* Scale of the atom
* @type {float}
*/
get scale() {
return this._scale;
}
set scale(s) {
if (s == null) {
s = 1;
}
this._scale = s;
var mesh = this.mesh;
mesh.atom_radius = this.radius;
}
/**
* Final radius of the atom (starting radius * scale)
* @type {float}
*/
get radius() {
return this._scale * this._base_radius;
}
set radius(r) {
if (r == null) {
r == this.baseRadius;
}
this.scale = r / this._base_radius;
}
/**
* Color of the atom
* @type {int}
*/
get color() {
return this._color;
}
set color(c) {
if (c === null) {
c = this.cpkColor;
this._uses_cpk = true;
}
else {
this._uses_cpk = false;
}
this._color = c;
var mesh = this.mesh;
if (mesh) {
mesh.atom_color = c;
}
_.map(this._bondsFrom, function(b) {
b.color1 = c;
});
_.map(this._bondsTo, function(b) {
b.color2 = c;
});
}
/**
* Opacity of the atom
* @type {float}
*/
get opacity() {
return this._opacity;
}
set opacity(o) {
if (o == null) {
o = 1;
}
this._opacity = o;
var mesh = this.mesh;
mesh.atom_opacity = o;
_.map(this._bondsFrom, function(b) {
b.opacity1 = o;
});
_.map(this._bondsTo, function(b) {
b.opacity2 = o;
});
}
/**
* Whether the atom is highlighted
* @type {bool}
*/
get highlighted() {
return this._highlighted;
}
set highlighted(h) {
if (h == null) {
h = false;
}
this._highlighted = h;
var aura = this.aura;
if (h && this._visible) {
aura.visible = true;
} else {
aura.visible = false;
}
}
/**
* Add a text label to the atom.
*
* @param {String} text Content of the label
* @param {String} name Name to use to refer to the label (necessary to overwrite/erase later)
* @param {Object} parameters Dictionary of other options (e.g. font family, text color, etc. See TextSprite)
*/
addLabel(text, name, parameters = {}) {
this.removeLabel(name); // Precautionary
var defaults = {
faceCamera: true,
fixScale: true,
shift: [1.0*this.radius, 0, 0], // This just works well
height: LABEL_HEIGHT,
};
parameters = _.merge(defaults, parameters);
parameters.position = [0, 0, 0]; // This is not customizable
var r = this.renderer;
if (r) {
var label = new r.Primitives.TextSprite(text, parameters);
this._labels[name] = label;
this.mesh.add(label);
}
}
/**
* Remove the label of a given name
*
* @param {String} name Name of the label
*/
removeLabel(name) {
let l = this._labels[name];
if (l)
this._mesh.remove(l);
delete this._labels[name];
}
/**
* Retrieve or set a label's properties
*
* @param {String} name Name of the label
* @param {String} property Property to set
* @param {?} value Value to set. If omitted, returns the current
* value instead.
*/
labelProperty(name, property, value = null) {
if (value) {
this._labels[name][property] = value;
} else {
return this._labels[name][property];
}
}
/**
* Add an ellipsoid to the atom.
*
* @param {TensorData | Object | Array} data The data to base the
* ellipsoid on. Can be:
* - a TensorData object;
* - an Object with 'eigenvalues'
* and 'eigenvectors' members
* - an Array of the form
* [eigenvalues, eigenvectors]
* @param {String} name Name of the ellipsoid
* @param {Object} parameters Additional options to
* pass (see EllipsoidMesh)
*/
addEllipsoid(data, name, parameters = {}) {
this.removeEllipsoid(name);
parameters = _.clone(parameters); // Avoid editing the reference object
if (data instanceof Array) {
parameters.eigenvalues = data[0];
parameters.eigenvectors = data[1];
} else {
parameters.eigenvalues = data.eigenvalues;
parameters.eigenvectors = data.eigenvectors;
}
if (parameters.ditherSeed == null) {
// As long as it's consistent for a given atom, the actual value is irrelevant
let seed = utils.hashCode(this._fxyz + name);
parameters.ditherSeed = seed/4294967295.0; // Reduce to ]0.5,-0.5]
}
else {
}
var r = this.renderer;
if (r) {
var ellips = new r.Primitives.EllipsoidMesh(parameters);
this._ellipsoids[name] = ellips;
this.mesh.add(ellips);
}
}
/**
* Remove the ellipsoid with a given name
*
* @param {String} name Name of the ellipsoid
*/
removeEllipsoid(name) {
let l = this._ellipsoids[name];
if (l)
this._mesh.remove(l);
delete this._ellipsoids[name];
}
/**
* Retrieve or set an ellipsoid's properties
*
* @param {String} name Name of the ellipsoid
* @param {String} property Property to set
* @param {?} value Value to set. If omitted, returns the current
* value instead.
*/
ellipsoidProperty(name, property, value = null) {
if (value) {
this._ellipsoids[name][property] = value;
} else {
return this._ellipsoids[name][property];
}
}
/**
* Get the value for one array for this image
* @param {String} name Name of the array
*
* @return {*} Value of the array for this atom
*/
getArrayValue(name) {
return this._model.getArray(name)[this._index];
}
// Check equality with another image
equals(ai) {
return (this._model == ai._model &&
this._index == ai._index &&
_.isEqual(this._ijk, ai._ijk));
}
// Return a copy, possibly shifted to a different cell
copy(shift = [0, 0, 0]) {
return new AtomImage(this._model,
this._index,
mjs.add(this._ijk, shift));
}
}
/** An 'image' of a single bond in the model. This represents the connection
between two specific AtomImages */
class BondImage {
/**
* @class
* @param {Model} model The model from which the image is from
* @param {AtomImage} im1 AtomImage from which the bond starts
* @param {AtomImage} im2 AtomImage to which the bond ends
*/
constructor(model, im1, im2) {
this._model = model;
this._im1 = im1;
this._im2 = im2;
this._im1._bondsFrom.push(this);
this._im2._bondsTo.push(this);
this._length = mjs.distance(this._im1.xyz, this._im2.xyz);
this._key = this._im1.imgIndex + '_' + this._im2.imgIndex;
// Visual properties
this._visible = true;
this._radius = 0.2;
this._opacity = 1.0;
this._mesh = null; // Created on first request
}
/**
* Model this bond belongs to
* @readonly
* @type {Model}
*/
get model() {
return this._model;
}
/**
* Renderer used by this bond
* @readonly
* @type {Renderer}
*/
get renderer() {
var m = this.model;
if (m) {
return m._renderer;
}
return null;
}
/**
* First atom connected to this bond
* @readonly
* @type {AtomImage}
*/
get atom1() {
return this._im1;
}
/**
* Second atom connected to this bond
* @readonly
* @type {AtomImage}
*/
get atom2() {
return this._im2;
}
/**
* A unique string key used to quickly reference the bond
* @readonly
* @type {String}
*/
get key() {
// Used in dictionary for quick reference
return this._key;
}
/**
* Bond length in Angstroms
* @readonly
* @type {float}
*/
get length() {
return this._length;
}
/**
* Mesh corresponding to this bond image
* @readonly
* @type {AtomMesh}
*/
get mesh() {
var r = this.renderer;
if (!this._mesh && r) {
this._mesh = new r.Primitives.BondMesh(this.atom1.xyz, this.atom2.xyz,
this._radius,
this.atom1.color, this.atom2.color);
}
return this._mesh;
}
/**
* Radius of the bond
* @type {float}
*/
get radius() {
return this._radius;
}
set radius(r) {
if (r == null) {
r = 0.2;
}
this._radius = r;
var mesh = this.mesh;
if (mesh) {
mesh.bond_radius = r;
}
}
/**
* First color of the bond
* @type {int}
*/
set color1(c) {
if (c == null) {
c = this._im1.color;
}
var mesh = this.mesh;
if (mesh) {
mesh.bond_color_1 = c;
}
}
/**
* Second color of the bond
* @type {int}
*/
set color2(c) {
if (c == null) {
c = this._im2.color;
}
var mesh = this.mesh;
if (mesh) {
mesh.bond_color_2 = c;
}
}
/**
* First opacity of the bond
* @type {float}
*/
set opacity1(o) {
if (o == null) {
o = this._im1.opacity;
}
var mesh = this.mesh;
if (mesh) {
mesh.bond_opacity_1 = o;
}
}
/**
* Second opacity of the bond
* @type {float}
*/
set opacity2(o) {
if (o == null) {
o = this._im2.opacity;
}
var mesh = this.mesh;
if (mesh) {
mesh.bond_opacity_2 = o;
}
}
/**
* Whether the bond is visible
* @type {bool}
*/
get visible() {
return this._visible;
}
set visible(v) {
this._visible = v;
v = v && this.atom1.visible && this.atom2.visible;
var mesh = this.mesh;
if (v) {
this.renderer.add(mesh, 'model');
} else {
this.renderer.remove(mesh, 'model');
}
}
}
class Model {
/**
* An object containing an Atomic structure and taking care of its periodic
* nature, allowing querying and selection, and so on.
* @class
* @param {crystcif.Atoms} atoms Atomic structure, in crystcif's Atoms format
* @param {Object} parameters Additional options:
*
* - `supercell`
* - `molecularCrystal` (if true, load full molecules in central unit cell)
* - `useNMRActiveIsotopes` (if true, all isotopes are set by default to the most common
* one with non-zero spin)
* - `vdwScaling` (scale van der Waals radii by a constant factor)
* - `vdwElementScaling` (table of per-element factors to scale VdW radii by)
*/
constructor(atoms, parameters = {}) {
var defaults = {
supercell: [1, 1, 1],
molecularCrystal: false,
useNMRActiveIsotopes: false,
vdwScaling: 1.0,
vdwElementScaling: {}
};
parameters = _.merge(defaults, parameters);
this._vdwScaling = parameters.vdwScaling;
this._vdwElementScaling = parameters.vdwElementScaling;
const initMolecules = ((atoms, supercell) => {
if (!(atoms instanceof Atoms)) {
throw new Error('Model must be initialised with a loaded Atoms object');
}
this._atoms_base = atoms;
this._data = {};
/* Load the positions, cell, and other key data
Important: to save memory, we're simply storing references.
These are NOT to be changed!
*/
this._elems = this._atoms_base._arrays['symbols'];
this._isotopes = this._elems.map((el) => {
const iso = parameters.useNMRActiveIsotopes? 'nmr' : null;
let isodata = data.getIsotopeData(el, iso);
if (isodata === null) {
// No NMR active isotope?
isodata = data.getIsotopeData(el);
}
return isodata;
});
this._nums = this._atoms_base._arrays['numbers'];
this._positions = this._atoms_base._arrays['positions'];
this._cell = this._atoms_base._cell;
this._pbc = this._atoms_base._pbc;
this._periodic = !this._pbc.includes(false);
this._inv_cell = this._atoms_base._inv_cell;
this._supercell = [1, 1, 1];
this._supercell_grid = [
[0, 0, 0]
];
// Species indices (used for labels)
let sp_count = {};
this._species_indices = [];
this._species_indices = this._elems.map((s, i) => {
let c = sp_count[s];
c = c? c : 0;
sp_count[s] = c+1;
return c;
});
// Crystallographic labels
if ('labels' in this._atoms_base._arrays) {
this._labels = this._atoms_base._arrays['labels'];
}
else {
// Build them
this._labels = [];
for (let i = 0; i < this._elems.length; ++i) {
this._labels.push(this._elems[i] + '_' + (this._species_indices[i]+1));
}
}
if (this._periodic) {
// R matrix: indispensable for calculations of periodic distances
this._r_matrix = mjs.multiply(this._cell, mjs.transpose(this._cell));
var ediag = mjs.eigs(this._r_matrix);
// Sort by eigenvalue
ediag = _.zip(ediag.values, ediag.vectors);
ediag = _.sortBy(ediag, function(x) {
return x[0];
});
ediag = _.unzip(ediag);
this._r_diag = {
values: ediag[0],
vectors: ediag[1],
}
this._supercell = supercell; // Default
this._supercell_grid = utils.supercellGrid(supercell);
this._scaled_positions = this._atoms_base.get_scaled_positions();
}
// Compile all images for this supercell
this._atom_images = this._atomImages();
this._computeBonds();
this._computeMolecules();
}).bind(this);
initMolecules(atoms, parameters.supercell);
if (parameters.molecularCrystal) {
atoms = _.cloneDeep(atoms);
var pos = this.positions;
for (let i = 0; i < this.length; ++i) {
let mol_i = this._molinds[i];
let mol = this._molecules[mol_i];
for (let j = 0; j < mol.length; ++j) {
var a = mol[j];
if (a.index == i) {
pos[i] = mjs.add(pos[i], this.fracToAbs(a.cell));
}
}
}
atoms.set_array('positions', pos);
initMolecules(atoms, parameters.supercell);
}
this._primitives = {}; // Any additional primitives drawn on this model
this._bond_images = this._bondImages();
// A special ModelView for convenience
this._all = new ModelView(this, _.range(this._atom_images.length));
// Parser for queries
this._qparse = new QueryParser({
'all': this._queryAll,
'indices': this._queryIndices,
'elements': this._queryElements,
'cell': this._queryCell,
'box': this._queryBox,
'sphere': this._querySphere,
'bonded': this._queryBonded,
'molecule': this._queryMolecule,
}, this);
// By default no rendering
this.renderer = null;
}
// Using the .get_ methods of _atoms guarantees these are copies,
// not pointers to the real thing
/**
* Number of atoms in this model's original cell
* @readonly
* @type {int}
*/
get length() {
return this._atoms_base.length();
}
/**
* Chemical symbols in this model's original cell
* @readonly
* @type {String[]}
*/
get symbols() {
return this._atoms_base.get_chemical_symbols();
}
/**
* Atomic numbers in this model's original cell
* @readonly
* @type {int[]}
*/
get numbers() {
return this._atoms_base.get_atomic_numbers();
}
/**
* Coordinates of the atoms in this model's original cell
* @readonly
* @type {Array[]}
*/
get positions() {
return this._atoms_base.get_positions();
}
/**
* Fractional coordinates of the atoms in this model's original cell
* @readonly
* @type {Array[]}
*/
get scaledPositions() {
return this._atoms_base.get_scaled_positions();
}
/**
* Unit cell of the model's original cell
* @readonly
* @type {Array[]}
*/
get cell() {
return this._atoms_base.get_cell();
}
/**
* Periodic boundary conditions
* @readonly
* @type {bool[]}
*/
get pbc() {
return this._atoms_base.get_pbc();
}
/**
* Additional information from the model's original cell
* @readonly
* @type {Object}
*/
get info() {
return this._atoms_base.info;
}
/**
* Whether this model is periodic in all three directions of space
* @readonly
* @type {bool}
*/
get periodic() {
return this._periodic;
}
/**
* Indices of each atom by their species (e.g. C1, C2, H1, C3, H2, etc.)
* @readonly
* @type {int[]}
*/
get speciesIndices() {
return Array.from(this._species_indices);
}
/**
* Crystallographic labels of each atom
* @readonly
* @type {String[]}
*/
get crystalLabels() {
return Array.from(this._labels);
}
/**
* Shape of the supercell for this model
* @readonly
* @type {int[]}
*/
get supercell() {
return Array.from(this._supercell);
}
/**
* Full grid of origin coordinates of the cells making up the supercell
* @readonly
* @type {Array[]}
*/
get supercellGrid() {
return JSON.parse(JSON.stringify(this._supercell_grid));
}
/**
* Atom images in this model
* @readonly
* @type {AtomImage[]}
*/
get atoms() {
return Array.from(this._atom_images);
}
/**
* ModelView containing all the atoms of the image
* @readonly
* @type {ModelView}
*/
get all() {
return this._all;
}
/**
* Graphical object representing the unit cell's axes
* @readonly
* @type {AxesMesh}
*/
get axes() {
return this._cartesian_axes;
}
/**
* Graphical object representing the unit cell's box
* @readonly
* @type {BoxMesh}
*/
get box() {
return this._cartesian_box;
}
/**
* Global scaling factor for Van der Waals radii
* @readonly
* @type {float}
*/
get vdwScaling() {
return this._vdwScaling;
}
/**
* Table of scaling factors by element for Van der Waals radii
* @readonly
* @type {Object}
*/
get vdwElementScaling() {
return JSON.parse(JSON.stringify(this._vdwElementScaling));
}
/**
* Renderer used for this model's graphics
* @type {Renderer}
*/
set renderer(r) {
if (r) {
this._renderer = r;
if (this.periodic) {
// Create axes and box
if (!this._cartesian_box) {
this._cartesian_box = new r.Primitives.BoxMesh(this.cell);
}
if (!this._cartesian_axes) {
this._cartesian_axes = new r.Primitives.AxesMesh(this.cell, {
linewidth: 1.5
});
}
r.add(this._cartesian_box);
r.add(this._cartesian_axes);
}
// And the primitives
for (var name in this._primitives) {
var p = this._primitives[name];
r.add(p);
}
} else {
if (this._renderer)
this._renderer.clear();
this._renderer = null;
}
}
// Set and get arrays on the underlying Atoms object
/**
* Set an array for the underlying Atoms object
* @param {String} name Name of the array to use
* @param {Array} arr Array to store
*/
setArray(name, arr) {
this._atoms_base.set_array(name, arr);
}
/**
* Retrieve an array from the underlying Atoms object
* @param {String} name Name of the array to retrieve
* @return {Array} Retrieved array
*/
getArray(name) {
return this._atoms_base.get_array(name);
}
/**
* Check if an array exists in the underlying Atoms object
* @param {String} name Name of the array to check
* @return {bool} Whether the array exists
*/
hasArray(name) {
return (name in this._atoms_base._arrays);
}
/**
* Delete an array from the underlying Atoms object
* @param {String} name Name of the array to delete
*/
deleteArray(name) {
delete this._atoms_base._arrays[name];
}
// These functions are for adding and removing graphical representations
// that are meant to be drawn on to of the existing 3D model
/**
* Add link drawn on model
*
* @param {Atom | Array} from Starting point
* @param {Atom | Array} to End point
* @param {String} name Name to use for the link object
* @param {String} label Text label to add to the link
* @param {Object} parameters Additional parameters (see LineMesh)
*/
addLink(from, to, name = 'link', label = null, parameters = {}) {
this.removeGraphics(name);
parameters = _.clone(parameters); // Avoid editing the reference object
var r = this._renderer;
if (r) {
var link = new r.Primitives.LineMesh(from, to, parameters);
this._primitives[name] = link;
r.add(link);
if (label) {
var text = new r.Primitives.TextSprite(label, {
color: parameters.color,
fixScale: true,
faceCamera: true,
height: LABEL_HEIGHT,
shift: [LABEL_HEIGHT, 0, 0],
onOverlay: parameters.onOverlay
});
link.add(text);
}
}
}
/**
* Add a sphere drawn on model
*
* @param {Atom | Array} center Center of the sphere
* @param {float} radius Radius of the sphere
* @param {String} name Name to use for the sphere object
* @param {Object} parameters Additional parameters (see EllipsoidMesh)
*/
addSphere(center, radius, name='sphere', parameters = {}) {
this.removeGraphics(name);
var r = this._renderer;
if (r) {
parameters = _.merge({
color: 0xffffff,
opacity: 0.5,
opacityMode: r.Primitives.EllipsoidMesh.DITHER,
showCircles: true,
showAxes: true
}, parameters); // Avoid editing the reference object
var sph = new r.Primitives.EllipsoidMesh({
color: parameters.color,
opacity: parameters.opacity,
opacityMode: parameters.opacityMode,
showCircles: parameters.showCircles,
showAxes: parameters.showAxes,
scalingFactor: radius,
center: center
});
this._primitives[name] = sph;
r.add(sph);
}
}
/**
* Remove the graphical object with a given name
*
* @param {String} name Name of the graphical object to remove
*/
removeGraphics(name) {
var g = this._primitives[name];
var r = this._renderer;
if (g && r)
r.remove(g);
delete this._primitives[name];
}
/**
* Remove all graphical objects
*/
clearGraphics() {
var r = this._renderer;
if (r) {
_.map(this._primitives, function(g) {
r.remove(g);
});
}
this._primitives = {};
}
/**
* Compute the bonds within the model. For internal use
* @private
*/
_computeBonds() {
var N = this.length;
this._bondmat = Array(N); // Bond matrix
this._bondmat = _.map(this._bondmat, function() {
return _.map(Array(N), function() {
return [];
});
});
// Van der Waals radii by element
var vdwf = this._vdwScaling;
var vdwf_table = this._vdwElementScaling;
var vdwr = _.map(this.symbols, function(s) {
var f = vdwf;
if (s in vdwf_table) {
f = vdwf_table[s];
}
return data.getVdwRadius(s)*f;
});
var maxr = _.max(vdwr);
var cell = this.cell;
var sgrid = [
[0, 0, 0]
];
var p = this._positions;
if (this._periodic) {
var scell = this.minimumSupercell(maxr);
sgrid = utils.supercellGrid(scell);
}
// Now iterate over all atom pairs
for (let i = 0; i < this.length; ++i) {
var p1 = p[i];
for (let j = i; j < this.length; ++j) {
var p2 = p[j];
for (let k = 0; k < sgrid.length; ++k) {
var c = sgrid[k];
if ((i == j) && (c[0] == 0 && c[1] == 0 && c[2] == 0)) {
// Just the same atom, skip
continue;
}
var r = [0, 0, 0];
// Here we write the algebra explicitly
// for efficiency reasons
if (this._periodic) {
r[0] = c[0] * cell[0][0] + c[1] * cell[1][0] + c[2] * cell[2][0];
r[1] = c[0] * cell[0][1] + c[1] * cell[1][1] + c[2] * cell[2][1];
r[2] = c[0] * cell[0][2] + c[1] * cell[1][2] + c[2] * cell[2][2];
}
r = [p2[0] - p1[0] + r[0], p2[1] - p1[1] + r[1], p2[2] - p1[2] + r[2]];
r = Math.sqrt(r[0] * r[0] + r[1] * r[1] + r[2] * r[2]);
if (r < (vdwr[i] + vdwr[j]) / 2.0) {
// Bond!
this._bondmat[i][j].push([c[0], c[1], c[2]]);
this._bondmat[j][i].push([-c[0], -c[1], -c[2]]);
}
}
}
}
}
/**
* Compute the molecules within the model. For internal use
* @private
*/
_computeMolecules() {
this._molecules = [];
this._molinds = [];
if (this.length < 2) {
// No molecules can be computed
this._molecules = null;
return;
}
var mol_sets = [];
var unsorted_atoms = _.range(this.length);
while (unsorted_atoms.length > 0) {
var mol_queue = [
[unsorted_atoms.shift(), [0, 0, 0]]
];
var current_mol = [];
var current_mol_cells = [];
while (mol_queue.length > 0) {
var ac1 = mol_queue.shift();
var a1 = ac1[0];
var c1 = ac1[1];
current_mol.push(a1);
current_mol_cells.push(c1);
// Find linked atoms
var link1 = this._bondmat[a1];
for (let i in link1) {
var a2 = parseInt(i);
var link12 = link1[i];
// Is a2 still unsorted?
if (!unsorted_atoms.includes(a2) || link12.length == 0)
continue;
for (let j = 0; j < link12.length; ++j) {
var c2 = link12[j];
mol_queue.push([a2, mjs.add(c1, c2)]);
}
unsorted_atoms.splice(unsorted_atoms.indexOf(a2), 1);
}
}
mol_sets.push([
current_mol,
current_mol_cells
]);
}
for (let i = 0; i < mol_sets.length; ++i) {
var mol = [];
for (let j = 0; j < mol_sets[i][0].length; ++j) {
mol.push({
'index': mol_sets[i][0][j],
'cell': mol_sets[i][1][j]
});
}
this._molecules.push(mol);
}
// Assign the molecule's index for each atom
this._molinds = _.range(this.length);
for (let i = 0; i < this._molecules.length; ++i) {
var m = this._molecules[i];
for (let j = 0; j < m.length; ++j) {
var a = m[j];
this._molinds[a.index] = i;
}
}
}
/**
* Return a list of all AtomImages within the given supercell.
*
* @private
* @return {AtomImage[]} List of AtomImage objects
*/
_atomImages() {
var sgrid = this._supercell_grid;
var imgs = [];
var indices = _.range(this.length);
var model = this;
for (let i = 0; i < sgrid.length; ++i) {
var cell = sgrid[i];
imgs = imgs.concat(_.map(indices, function(a) {
return new AtomImage(model, a, cell);
}));
}
return imgs;
}
/**
* Return a list of all BondImages within the given supercell.
*
* @private
* @return {BondImage[]} List of BondImage objects
*/
_bondImages() {
var bondimgs = [];
for (let ii = 0; ii < this._atom_images.length; ++ii) {
var im1 = this._atom_images[ii];
var i = im1.index;
var bonds = this._bondmat[i];
var c1 = im1.ijk;
for (let j = i; j < this.length; ++j) {
var blist = bonds[j];
for (let k = 0; k < blist.length; ++k) {
var r = blist[k];
var c2 = [c1[0] + r[0], c1[1] + r[1], c1[2] + r[2]];
var jj = utils.supercellIndex(j, c2, this._supercell, this.length);
if (jj >= 0 && jj < this._atom_images.length) {
var im2 = this._atom_images[jj];
var bimg = new BondImage(this, im1, im2);
bondimgs.push(bimg);
}
}
}
}
return bondimgs;
}
/**
* Convert fractional coordinates to absolute
*
* @param {float[]} fx Fractional coordinates
* @return {float[]} Absolute coordinates
*/
fracToAbs(fx) {
if (!this.periodic) {
return null
}
var c = this._atoms_base._cell;
return [fx[0] * c[0][0] + fx[1] * c[1][0] + fx[2] * c[2][0],
fx[0] * c[0][1] + fx[1] * c[1][1] + fx[2] * c[2][1],
fx[0] * c[0][2] + fx[1] * c[1][2] + fx[2] * c[2][2]
];
}
/**
* Convert absolute coordinates to fractional
*
* @param {float[]} x Absolute coordinates
* @return {float[]} Fractional coordinates
*/
absToFrac(x) {
if (!this.periodic) {
return null
}
var ic = this._atoms_base._inv_cell;
return [x[0] * ic[0][0] + x[1] * ic[1][0] + x[2] * ic[2][0],
x[0] * ic[0][1] + x[1] * ic[1][1] + x[2] * ic[2][1],
x[0] * ic[0][2] + x[1] * ic[1][2] + x[2] * ic[2][2]
];
}
/**
* Compute and return the minimum supercell that guarantees
* containing all atoms at a maximum distance r from those in the
* [0,0,0] cell.
*
* @param {float} r Maximum distance that must be contained within the supercell
*/
minimumSupercell(r) {
var diag = _.map(this._r_diag.values, function(x) {
return mjs.pow(x, -0.5)
});
var utransf_mat = mjs.multiply(this._r_diag.vectors, mjs.diag(diag));
var utransf_norm = mjs.transpose(utransf_mat);
for (let i = 0; i < 3; ++i) {
var norm = mjs.norm(utransf_mat[i]);
for (let j = 0; j < 3; ++j) {
utransf_norm[j][i] *= r / norm;
}
}
var qmatrix = mjs.multiply(utransf_mat, utransf_norm);
var scell = [];
for (let i = 0; i < 3; ++i) {
var b = 0;
for (let j = 0; j < 3; ++j) {
b = Math.max(Math.ceil(Math.abs(qmatrix[i][j])), b);
}
scell.push(2 * b + 1);
}
return scell;
}
/**
* Find a group of atoms based on a given query and return as AtomImages
* @param {Array} query A search query for atoms. Must use nested lists
* of types and arguments, and can use logic
* operators $and, $or and $xor.
* @return {ModelView} ModelView object for found atoms
*/
find(query) {
var found = this._qparse.parse(query);
return this.view(found);
}
/** Create a new ModelView for this model, using a given list of indices
* @param {Array} indices Indices of atoms to include in the ModelView
*
* @return {ModelView} ModelView object for specified indices
*/
view(indices) {
return new ModelView(this, indices);
}
/**
* Set a property on a series of atom images
*
* @private
* @param {AtomImage[]} aimages List of AtomImages, or their indices
* @param {String} name Name of the property to set
* @param {String} value Value to set to the property
*/
_setAtomsProperty(aimages, name, value) {
// Value can be a single value or an Array
var isarr = (value instanceof Array);
for (let i = 0; i < aimages.length; ++i) {
var id = aimages[i];
if (id instanceof AtomImage)
id = id.imgIndex;
this._atom_images[id][name] = isarr ? value[i] : value;
}
}
/**
* Set a property on a series of bond images
*
* @private
* @param {BondImage[]} aimages List of BondImages
* @param {String} name Name of the property to set
* @param {String} value Value to set to the property
*/
_setBondsProperty(bimages, name, value) {
// Value can be a single value or an Array
var isarr = (value instanceof Array);
for (let i = 0; i < bimages.length; ++i) {
var bimg = bimages[i];
bimg[name] = isarr ? value[i] : value;
}
}
// Query functions. These are for internal use. They return the indices of
// AtomImages in the _atom_images array.
/**
* @private
*/
_queryAll() {
// All atoms
return _.range(this._atom_images.length);
}
/**
* @private
*/
_queryIndices(indices) {
if (typeof(indices) == 'number') {
indices = [indices]; // A single index
}
var scell = this.supercell;
var n = this.length;
var scgrid = this._supercell_grid;
var found = _.map(indices, function(i) {
return _.map(scgrid, function(ijk) {
return utils.supercellIndex(i, ijk, scell, n);
});
});
return _.flatten(found);
}
/**
* @private
*/
_queryElements(elems) {
if (_.isString(elems)) {
elems = [elems]; // A single symbol
}
var indices = _.reduce(this._elems, function(inds, s, i) {
if (elems.indexOf(s) > -1) {
inds.push(i);
}
return inds;
}, []);
return this._queryIndices(indices);
}
/**
* @private
*/
_queryCell(ijk) {
// Check if ijk is contained in the supercell's limits
var ind = _.findIndex(this._supercell_grid, function(x) {
return _.isEqual(x, ijk);
});
if (ind < 0) {
return [];
}
var scell = this.supercell;
var n = this.length;
var found = _.map(_.range(n), function(x) {
return utils.supercellIndex(x, ijk, scell, n);
});
return found;
}
/**
* @private
*/
_queryBox(x0, x1) {
if (x0 instanceof AtomImage) {
x0 = x0.xyz;
}
if (x1 instanceof AtomImage) {
x1 = x1.xyz;
}
// Box sides?
var box = _.zip(x0, x1);
var xmin = _.map(box, _.min);
var xmax = _.map(box, _.max);
var fxmin;
var fxmax;
if (this.periodic) {
var fx0 = this.absToFrac(x0);
var fx1 = this.absToFrac(x1);
var fbox = _.zip(fx0, fx1);
fxmin = _.map(fbox, _.min);
fxmax = _.map(fbox, _.max);
fxmin = _.map(fxmin, Math.floor);
fxmax = _.map(fxmax, Math.ceil);
// Now add supercell limits
var scmin = this._supercell_grid[0];
var scmax = this._supercell_grid[this._supercell_grid.length - 1];
fxmin = _.zipWith(fxmin, scmin, function(f, s) {
return Math.max(f, s);
});
fxmax = _.zipWith(fxmax, scmax, function(f, s) {
return Math.min(f, s + 1);
});
} else {
fxmin = [0, 0, 0];
fxmax = [1, 1, 1];
}
var found = []
// Now iterate over the cells, and atoms
for (let i = fxmin[0]; i < fxmax[0]; ++i) {
for (let j = fxmin[1]; j < fxmax[1]; ++j) {
for (let k = fxmin[2]; k < fxmax[2]; ++k) {
// var p0 = this.fracToAbs([i, j, k]);
for (let a = 0; a < this.length; ++a) {
var ind = utils.supercellIndex(a, [i, j, k], this._supercell,
this.length);
var aimg = this._atom_images[ind];
// Is it in the box?
var isin = _.reduce(aimg.xyz, function(r, x, e) {
return (r && (xmin[e] <= x) && (x <= xmax[e]));
}, true);
if (isin)
found.push(ind);
}
}
}
}
return found;
}
/**
* @private
*/
_querySphere(x0, r) {
if (x0 instanceof AtomImage) {
x0 = x0.xyz; // Can use an atom as centre
}
var scell = [1, 1, 1];
var cell0 = [0, 0, 0];
var fx0 = this.absToFrac(x0);
if (this.periodic) {
// Supercell necessary for the search?
scell = this.minimumSupercell(r);
cell0 = _.map(fx0, Math.floor);
}
var fxmin;
var fxmax;
if (this.periodic) {
fxmin = _.zipWith(cell0, scell, function(c0, s) {
return c0 - (s - 1) / 2;
});
fxmax = _.zipWith(cell0, scell, function(c0, s) {
return c0 + (s + 1) / 2;
});
// Now add supercell limits
var scmin = this._supercell_grid[0];
var scmax = this._supercell_grid[this._supercell_grid.length - 1];
fxmin = _.zipWith(fxmin, scmin, function(f, s) {
return Math.max(f, s);
});
fxmax = _.zipWith(fxmax, scmax, function(f, s) {
return Math.min(f, s + 1);
});
} else {
fxmin = [0, 0, 0];
fxmax = [1, 1, 1];
}
var found = [];
for (let i = fxmin[0]; i < fxmax[0]; ++i) {
for (let j = fxmin[1]; j < fxmax[1]; ++j) {
for (let k = fxmin[2]; k < fxmax[2]; ++k) {
for (let a = 0; a < this.length; ++a) {
var ind = utils.supercellIndex(a, [i, j, k], this._supercell,
this.length);
var aimg = this._atom_images[ind];
// Is it in the sphere?
var isin = mjs.distance(aimg.xyz, x0) <= r;
if (isin)
found.push(ind);
}
}
}
}
return found;
}
/**
* @private
*/
_queryBonded(atoms, distance = 1, exact = false) {
if (atoms instanceof AtomImage || typeof(atoms) == 'number') {
atoms = [atoms];
}
if (atoms instanceof ModelView) {
atoms = atoms._images;
}
if (atoms instanceof Array && typeof(atoms[0]) == 'number') {
var imgs = this._atom_images;
atoms = _.map(atoms, function(i) {
return imgs[i];
});
}
if (distance < 1) {
return [];
}
function a2ii(a) {
return a.imgIndex;
}
// Find all atoms that are at most [distance] bonds away from the ones
// passed as argument
var bonded_tree = [atoms]; // We start with distance zero and build up
var found = [];
for (let d = 1; d <= distance; ++d) {
var previous = bonded_tree[d - 1];
var next = [];
for (let i = 0; i < previous.length; ++i) {
next = next.concat(previous[i].bondedAtoms);
}
bonded_tree.push(next);
if (!exact) {
found = found.concat(_.map(next, a2ii));
} else if (d == distance) {
found = _.map(next, a2ii);
}
}
found = _.uniq(found); // Remove duplicate values
found = _.difference(found, _.map(bonded_tree[0], function(a) {
return a.imgIndex;
})); // Remove the starting atoms
return found;
}
/**
* @private
*/
_queryMolecule(atoms) {
if (atoms instanceof AtomImage || typeof(atoms) == 'number') {
atoms = [atoms];
}
if (atoms instanceof ModelView) {
atoms = atoms._images;
}
if (atoms instanceof Array && typeof(atoms[0]) == 'number') {
var imgs = this._atom_images;
atoms = _.map(atoms, function(i) {
return imgs[i];
});
}
var found = [];
// For each atom, select the whole molecule
for (let i = 0; i < atoms.length; ++atoms) {
var a = atoms[i];
var ind = a.index;
var mol_ind = this._molinds[ind];
var mol = this._molecules[mol_ind];
// Identify the atom
var c0 = _.find(mol, function(am) {
return am.index == ind;
}).cell;
// Supercell indices?
for (let j = 0; j < mol.length; ++j) {
var am = mol[j];
var cm = mjs.subtract(am.cell, c0);
var im = am.index;
var iim = utils.supercellIndex(im, cm, this._supercell, this.length);
if (iim >= 0 && iim < this._atom_images.length) {
found.push(iim);
}
}
}
return found;
}
}
export {
AtomImage,
BondImage,
Model
}