@chemistry/crystalview 1.0.9 → 3.1.1

package/dist/molecule3d/MoleculeBuilder.js

@@ -0,0 +1,131 @@
+import { Bond } from './Bond.js';
+import { Marker } from './Marker.js';
+import { MarkerContact } from './MarkerContact.js';
+import { UnitCell } from './UnitCell.js';
+export class MoleculeBuilder {
+    molecule;
+    constructor(molecule) {
+        this.molecule = molecule;
+    }
+    /**
+     * Add Unique Atoms to Molecule
+     */
+    addUniqueAtoms() {
+        this.addAtomsBySymetry(['x,y,z']);
+    }
+    addAtomsBySymetry(symetryList) {
+        for (const catom of this.molecule.cellAtoms) {
+            for (const symetryCode of symetryList) {
+                const symetry = UnitCell.getMatrixFromSymetry(symetryCode);
+                // Add atom with bonds
+                this.addAtomWithBonds(catom, symetry);
+            }
+        }
+        this.addMarkers();
+    }
+    addAtomWithBonds(catom, symetry) {
+        const markers = [];
+        // build atoms connectivity
+        this.molecule.buildConnectivity();
+        // Predict inserted atom position
+        const predictedPostion = symetry.project(catom.fractional);
+        const zatom = catom.getChild(predictedPostion);
+        let atom;
+        // Atom with predicted position not found
+        if (!zatom) {
+            // Create Atom and Add it as Chield
+            atom = catom.createAtom(symetry, true);
+            this.molecule.addAtom(atom);
+        }
+        else {
+            atom = zatom;
+        }
+        // let makers = [];
+        // loop throught links
+        const links = catom.getLinks();
+        for (const link of links) {
+            // connected atom
+            const conAtom = link.atom;
+            // connected atom predicted position
+            const predicted = symetry.project(link.fractional);
+            const xatom = conAtom.getChild(predicted);
+            // Atom alredy exists ..
+            if (xatom) {
+                const bond = new Bond(atom, xatom, 1);
+                this.molecule.bonds.push(bond);
+            }
+            else {
+                markers.push({
+                    atom: conAtom,
+                    symetry,
+                });
+            }
+        }
+        return markers;
+    }
+    extendByMarker(marker) {
+        const markersList = [];
+        markersList.push({
+            atom: marker.cellAtom,
+            symetry: marker.symetry,
+        });
+        const sym = marker.symetry;
+        let j = 1000;
+        while (markersList.length > 0 && j > 0) {
+            j--;
+            const currentMarker = markersList.shift();
+            if (!currentMarker) {
+                continue;
+            }
+            if (!currentMarker.symetry.equals(sym)) {
+                continue;
+            }
+            {
+                const markers = this.addAtomWithBonds(currentMarker.atom, currentMarker.symetry);
+                markersList.push(...markers);
+            }
+        }
+        this.addMarkers();
+    }
+    addMarkers() {
+        const cellAtoms = this.molecule.cellAtoms;
+        const unitCell = this.molecule.unitCell;
+        const markersPositions = [];
+        this.molecule.markers = [];
+        this.molecule.markersContacts = [];
+        const markers = this.molecule.markers;
+        const markersContacts = this.molecule.markersContacts;
+        const inList = (position) => {
+            for (const mposition of markersPositions) {
+                if (mposition.equals(position)) {
+                    return true;
+                }
+            }
+            return false;
+        };
+        // Loop througt all cell atoms
+        for (const catom of cellAtoms) {
+            for (const atom of catom.children) {
+                const atomSymetry = atom.symetry;
+                for (const link of catom.links) {
+                    const conAtom = link.atom;
+                    const symetry = link.symetry;
+                    const totalSymetry = atomSymetry.multiply(symetry);
+                    // var predicted1 = totalSymetry.multiple(conAtom.fractional);
+                    let predicted = symetry.project(conAtom.fractional);
+                    predicted = atomSymetry.project(predicted);
+                    const xatom = conAtom.getChild(predicted);
+                    if (!xatom) {
+                        const mPosition = unitCell.fractToOrth(predicted);
+                        if (!inList(mPosition)) {
+                            markersPositions.push(mPosition);
+                            markers.push(new Marker(mPosition, totalSymetry, conAtom));
+                            markersContacts.push(new MarkerContact(atom.position, mPosition));
+                        }
+                    }
+                }
+            }
+        }
+    }
+}
+//# sourceMappingURL=MoleculeBuilder.js.map

package/dist/molecule3d/MoleculeBuilder.js.map

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package/dist/molecule3d/MoleculeConnector.d.ts

@@ -0,0 +1,10 @@
+import { Molecule3D } from './Molecule3D.js';
+export declare class MoleculeConnector {
+    private molecule;
+    constructor(molecule: Molecule3D);
+    buildConnectivity(): void;
+    private calculateCellLinks;
+    private isSutableByAssembly;
+    private isConnected;
+}
+//# sourceMappingURL=MoleculeConnector.d.ts.map

package/dist/molecule3d/MoleculeConnector.d.ts.map

@@ -0,0 +1 @@
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package/dist/molecule3d/MoleculeConnector.js

@@ -0,0 +1,107 @@
+import { Vec3 } from '@chemistry/math';
+const CW_BOND_FROM = 0.4;
+const CW_BOND_TO = 1.2;
+export class MoleculeConnector {
+    molecule;
+    constructor(molecule) {
+        this.molecule = molecule;
+    }
+    buildConnectivity() {
+        // no atoms ?
+        if (this.molecule.cellAtoms.length === 0) {
+            return;
+        }
+        // ORDER IS IMPORTANT
+        // Calculate Cell Links
+        this.calculateCellLinks();
+    }
+    calculateCellLinks() {
+        const cellAtoms = this.molecule.cellAtoms;
+        const unitCell = this.molecule.unitCell;
+        let maxRCow = -Infinity;
+        // get atom with bigest RcoW
+        for (const atom of cellAtoms) {
+            maxRCow = Math.max(atom.element.RCow, maxRCow);
+        }
+        // Maximal posible length
+        const maxRCow2 = maxRCow * 2 * CW_BOND_TO;
+        // Detect min and Max vectors of the cell atoms
+        let p1 = new Vec3(Infinity, Infinity, Infinity);
+        let p2 = new Vec3(-Infinity, -Infinity, -Infinity);
+        for (const atom of cellAtoms) {
+            p1.x = Math.min(p1.x, atom.position.x);
+            p1.y = Math.min(p1.y, atom.position.y);
+            p1.z = Math.min(p1.z, atom.position.z);
+            p2.x = Math.max(p2.x, atom.position.x);
+            p2.y = Math.max(p2.y, atom.position.y);
+            p2.z = Math.max(p2.z, atom.position.z);
+        }
+        // Double RVdW and fill by atoms
+        const vRcow = new Vec3(2 * maxRCow, 2 * maxRCow, 2 * maxRCow);
+        p1 = p1.sub(vRcow);
+        p2 = p2.add(vRcow);
+        const symetryList = unitCell.symetryList;
+        const translations = unitCell.transactionsFromOrthBox(p1, p2);
+        // Loop througt all cell atoms
+        for (let i = 0; i < cellAtoms.length; i++) {
+            const catom = cellAtoms[i];
+            // Loop throught all Symetries
+            for (const symetry of symetryList) {
+                // fill unit cell
+                const pre1 = symetry.project(catom.fractional);
+                // The atom inside unit cell
+                const pre2 = Vec3.getDecimal(pre1);
+                // Translation from orign to get atom
+                const transFromOrign = Vec3.sub(pre1, pre2);
+                for (const tr of translations) {
+                    const pre3 = Vec3.add(pre2, tr); // new fractional coordinates
+                    // Orth position prediction
+                    const pred = unitCell.fractToOrth(pre3);
+                    const px = p1.x <= pred.x && p2.x >= pred.x;
+                    const py = p1.y <= pred.y && p2.y >= pred.y;
+                    const pz = p1.z <= pred.z && p2.z >= pred.z;
+                    if (px && py && pz) {
+                        const trans = Vec3.sub(tr, transFromOrign);
+                        for (let m = i + 1; m < cellAtoms.length; m++) {
+                            const catom2 = cellAtoms[m];
+                            if (!this.isSutableByAssembly(catom, catom2)) {
+                                continue;
+                            }
+                            const disV = new Vec3(Math.abs(catom2.position.x - pred.x), Math.abs(catom2.position.y - pred.y), Math.abs(catom2.position.z - pred.z));
+                            const covBond = disV.x <= maxRCow2 && disV.y <= maxRCow2 && disV.z <= maxRCow2;
+                            if (!covBond) {
+                                continue;
+                            }
+                            if (this.isConnected(catom2, catom, pred)) {
+                                const sym = symetry.translate(trans);
+                                const symInverse = sym.inverse();
+                                catom2.addLink(catom, sym);
+                                catom.addLink(catom2, symInverse);
+                            }
+                        }
+                    }
+                }
+            }
+        }
+    }
+    isSutableByAssembly(atom1, atom2) {
+        if (atom1.assembly || atom2.assembly || atom1.group || atom2.group) {
+            if (atom1.group && atom1.group !== '-1' && atom1.group !== '1') {
+                return false;
+            }
+            if (atom2.group && atom2.group !== '-1' && atom2.group !== '1') {
+                return false;
+            }
+            return true;
+        }
+        return true;
+    }
+    isConnected(atom1, atom2, pred) {
+        const disV = new Vec3(atom1.position.x - pred.x, atom1.position.y - pred.y, atom1.position.z - pred.z);
+        const l = disV.length;
+        const r = atom1.element.RCow + atom2.element.RCow;
+        const hasBond = l <= r * CW_BOND_TO && l >= r * CW_BOND_FROM;
+        return hasBond;
+    }
+}
+//# sourceMappingURL=MoleculeConnector.js.map

package/dist/molecule3d/MoleculeConnector.js.map

@@ -0,0 +1 @@
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package/dist/{src/molecule3d → molecule3d}/UnitCell.d.ts

@@ -1,35 +1,36 @@
-import { Matrix3x4, Vec3 } from "@chemistry/math";
-import { SpaceGroup } from "@crystallography/space-groups";
-export declare class UnitCell {
-    /**
-     * Will construct Transformation Matrix from Crystallographic notation
-     * e.g. x,y,z -x+1/2, -y, z+1/2
-     */
-    static getMatrixFromSymetry(symetryCode: string): Matrix3x4;
-    a: number;
-    b: number;
-    c: number;
-    alpha: number;
-    beta: number;
-    gamma: number;
-    spaceGroup: SpaceGroup;
-    volume: number;
-    symetryList: Matrix3x4[];
-    private mOrthMatrix;
-    private mOrthMatrixInvert;
-    constructor(a: number, b: number, c: number, alpha: number, beta: number, gamma: number, spaceGroup: SpaceGroup);
-    /**
-     * Convert fractional coordinates to Orth
-     */
-    fractToOrth(coord: Vec3): Vec3;
-    /**
-     * Convert Orth coordinates to fractional
-     */
-    orthToFract(coord: Vec3): Vec3;
-    /**
-     * Based on Orth box conner coordinates Return
-     * posible tranactions to get evry posible dot from this box
-     */
-    transactionsFromOrthBox(point1: Vec3, point2: Vec3): Vec3[];
-    private init();
-}
+import { Matrix3x4, Vec3 } from '@chemistry/math';
+import type { SpaceGroupInfo } from '@chemistry/space-groups';
+export declare class UnitCell {
+    /**
+     * Will construct Transformation Matrix from Crystallographic notation
+     * e.g. x,y,z -x+1/2, -y, z+1/2
+     */
+    static getMatrixFromSymetry(symetryCode: string): Matrix3x4;
+    a: number;
+    b: number;
+    c: number;
+    alpha: number;
+    beta: number;
+    gamma: number;
+    spaceGroup: SpaceGroupInfo;
+    volume: number;
+    symetryList: Matrix3x4[];
+    private mOrthMatrix;
+    private mOrthMatrixInvert;
+    constructor(a: number, b: number, c: number, alpha: number, beta: number, gamma: number, spaceGroup: SpaceGroupInfo);
+    /**
+     * Convert fractional coordinates to Orth
+     */
+    fractToOrth(coord: Vec3): Vec3;
+    /**
+     * Convert Orth coordinates to fractional
+     */
+    orthToFract(coord: Vec3): Vec3;
+    /**
+     * Based on Orth box conner coordinates Return
+     * posible tranactions to get evry posible dot from this box
+     */
+    transactionsFromOrthBox(point1: Vec3, point2: Vec3): Vec3[];
+    private init;
+}
+//# sourceMappingURL=UnitCell.d.ts.map

package/dist/molecule3d/UnitCell.d.ts.map

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package/dist/molecule3d/UnitCell.js

@@ -0,0 +1,238 @@
+import { Matrix3x3, Matrix3x4, Vec3 } from '@chemistry/math';
+export class UnitCell {
+    /**
+     * Will construct Transformation Matrix from Crystallographic notation
+     * e.g. x,y,z -x+1/2, -y, z+1/2
+     */
+    static getMatrixFromSymetry(symetryCode) {
+        function replaceAll(str, find, replace) {
+            return str.replace(new RegExp(find.replace(/[-/\\^$*+?.()|[\]{}]/g, '\\$&'), 'g'), replace);
+        }
+        function prseSym1(str) {
+            const res = [0, 0, 0, 0];
+            const spl = str.split('+');
+            // loop throught all splits
+            for (const sp2 of spl) {
+                const res2 = prseSym2(sp2);
+                res[0] = res[0] + res2[0];
+                res[1] = res[1] + res2[1];
+                res[2] = res[2] + res2[2];
+                res[3] = res[3] + res2[3];
+            }
+            return res;
+        }
+        function prseSym2(str) {
+            const res = [0, 0, 0, 0];
+            const spl = str.split('-');
+            let res2;
+            //  -x-y, _x-z
+            for (let i = 0; i < spl.length; i++) {
+                if (i === 0 && spl[i] === '') {
+                    continue;
+                }
+                let znak = -1;
+                if (i === 0) {
+                    znak = 1;
+                }
+                res2 = prseSym3(spl[i]);
+                res[0] = res[0] + res2[0] * znak;
+                res[1] = res[1] + res2[1] * znak;
+                res[2] = res[2] + res2[2] * znak;
+                res[3] = res[3] + res2[3] * znak;
+            }
+            return res;
+        }
+        // Parse Symetry 3
+        function prseSym3(str) {
+            const res = [0, 0, 0, 0];
+            if (str.includes('x')) {
+                // 1/2x,0.25*x
+                res[0] = prseSym5(str, 'x');
+            }
+            else if (str.includes('y')) {
+                res[1] = prseSym5(str, 'y');
+            }
+            else if (str.includes('z')) {
+                res[2] = prseSym5(str, 'z');
+            }
+            else {
+                // : 1/2 0.33  + 1
+                res[3] = prseSym4(str);
+            }
+            return res;
+        }
+        function prseSym4(str) {
+            let res;
+            if (str.includes('/')) {
+                // 1/2
+                const xpl = str.split('/');
+                res = parseFloat(xpl[0]) / parseFloat(xpl[1]);
+            }
+            else {
+                const stp = str.replace('.', ',');
+                res = parseFloat(stp);
+            }
+            return res;
+        }
+        function prseSym5(str, ch) {
+            let res = 0;
+            if (str.includes(ch)) {
+                if (str.includes('*')) {
+                    // 1/2x,0.25*x
+                    const xpl = str.split('*');
+                    res = prseSym4(xpl[0]);
+                    if (xpl[1] !== ch) {
+                        throw new Error('Incorect formula');
+                    }
+                }
+                else {
+                    if (ch === str) {
+                        return 1;
+                    }
+                    res = prseSym4(str.replace(ch, '')); // Replace(ch.ToString(), "")
+                }
+            }
+            return res;
+        }
+        const s = replaceAll(symetryCode.toLowerCase(), ' ', '');
+        const pils = s.split(',');
+        if (pils.length !== 3) {
+            throw new Error('can not parse symetry code : ' + symetryCode);
+        }
+        const xv = prseSym1(pils[0]);
+        const yv = prseSym1(pils[1]);
+        const zv = prseSym1(pils[2]);
+        // Double check if the matrix were parsed correctly
+        for (let i = 0; i < 4; i++) {
+            let r = typeof xv[i] !== 'number' || !isFinite(xv[i]);
+            r = r || typeof yv[i] !== 'number' || !isFinite(yv[i]);
+            r = r || typeof zv[i] !== 'number' || !isFinite(zv[i]);
+            if (r) {
+                throw new Error('can not parse symetry code : ' + symetryCode);
+            }
+        }
+        return new Matrix3x4([
+            xv[0],
+            xv[1],
+            xv[2],
+            xv[3],
+            yv[0],
+            yv[1],
+            yv[2],
+            yv[3],
+            zv[0],
+            zv[1],
+            zv[2],
+            zv[3],
+        ]);
+    }
+    a;
+    b;
+    c;
+    alpha;
+    beta;
+    gamma;
+    spaceGroup;
+    volume;
+    symetryList;
+    mOrthMatrix;
+    mOrthMatrixInvert;
+    constructor(a, b, c, alpha, beta, gamma, spaceGroup) {
+        this.a = a;
+        this.b = b;
+        this.c = c;
+        this.alpha = alpha;
+        this.beta = beta;
+        this.gamma = gamma;
+        this.spaceGroup = spaceGroup;
+        this.init();
+    }
+    /**
+     * Convert fractional coordinates to Orth
+     */
+    fractToOrth(coord) {
+        return this.mOrthMatrix.project(coord);
+    }
+    /**
+     * Convert Orth coordinates to fractional
+     */
+    orthToFract(coord) {
+        return this.mOrthMatrixInvert.project(coord);
+    }
+    /**
+     * Based on Orth box conner coordinates Return
+     * posible tranactions to get evry posible dot from this box
+     */
+    transactionsFromOrthBox(point1, point2) {
+        // Normalize points
+        const p1 = new Vec3(Math.min(point1.x, point2.x), Math.min(point1.y, point2.y), Math.min(point1.z, point2.z));
+        const p2 = new Vec3(Math.max(point1.x, point2.x), Math.max(point1.y, point2.y), Math.max(point1.z, point2.z));
+        // Create vectors of the box
+        const v1 = new Vec3(p1.x, p1.y, p1.z);
+        const v2 = new Vec3(p2.x, p1.y, p1.z);
+        const v3 = new Vec3(p1.x, p2.y, p1.z);
+        const v4 = new Vec3(p1.x, p1.y, p2.z);
+        const v5 = new Vec3(p2.x, p2.y, p1.z);
+        const v6 = new Vec3(p2.x, p1.y, p2.z);
+        const v7 = new Vec3(p1.x, p2.y, p2.z);
+        const v8 = new Vec3(p2.x, p2.y, p2.z);
+        // VP 1 - VP2
+        const vp1 = this.orthToFract(v1);
+        const vp2 = this.orthToFract(v2);
+        const vp3 = this.orthToFract(v3);
+        const vp4 = this.orthToFract(v4);
+        const vp5 = this.orthToFract(v5);
+        const vp6 = this.orthToFract(v6);
+        const vp7 = this.orthToFract(v7);
+        const vp8 = this.orthToFract(v8);
+        const MinX = Math.floor(Math.min(vp1.x, vp2.x, vp3.x, vp4.x, vp5.x, vp6.x, vp7.x, vp8.x));
+        const MinY = Math.floor(Math.min(vp1.y, vp2.y, vp3.y, vp4.y, vp5.y, vp6.y, vp7.y, vp8.y));
+        const MinZ = Math.floor(Math.min(vp1.z, vp2.z, vp3.z, vp4.z, vp5.z, vp6.z, vp7.z, vp8.z));
+        const MaxX = Math.ceil(Math.max(vp1.x, vp2.x, vp3.x, vp4.x, vp5.x, vp6.x, vp7.x, vp8.x));
+        const MaxY = Math.ceil(Math.max(vp1.y, vp2.y, vp3.y, vp4.y, vp5.y, vp6.y, vp7.y, vp8.y));
+        const MaxZ = Math.ceil(Math.max(vp1.z, vp2.z, vp3.z, vp4.z, vp5.z, vp6.z, vp7.z, vp8.z));
+        const res = [];
+        // Create range of posible translations;
+        for (let i = MinX; i < MaxX; i++) {
+            for (let j = MinY; j < MaxY; j++) {
+                for (let k = MinZ; k < MaxZ; k++) {
+                    res.push(new Vec3(i, j, k));
+                }
+            }
+        }
+        return res;
+    }
+    init() {
+        // PREPARE PROJECTION MATRIXES
+        const pAlpha = this.alpha * 0.017453292519943295; // pi/180 ;
+        const pBeta = this.beta * 0.017453292519943295;
+        const pGamma = this.gamma * 0.017453292519943295;
+        const v = Math.sqrt(1 -
+            Math.cos(pAlpha) * Math.cos(pAlpha) -
+            Math.cos(pBeta) * Math.cos(pBeta) -
+            Math.cos(pGamma) * Math.cos(pGamma) +
+            2 * Math.cos(pAlpha) * Math.cos(pBeta) * Math.cos(pGamma));
+        const cc = Math.sin(pGamma) / this.c / v;
+        const alphaa = Math.acos((Math.cos(pBeta) * Math.cos(pGamma) - Math.cos(pAlpha)) / Math.sin(pBeta) / Math.sin(pGamma));
+        this.mOrthMatrix = new Matrix3x3();
+        this.mOrthMatrix.set(0, 0, this.a);
+        this.mOrthMatrix.set(0, 1, this.b * Math.cos(pGamma));
+        this.mOrthMatrix.set(0, 2, this.c * Math.cos(pBeta));
+        this.mOrthMatrix.set(1, 0, 0);
+        this.mOrthMatrix.set(1, 1, this.b * Math.sin(pGamma));
+        this.mOrthMatrix.set(1, 2, -this.c * Math.sin(pBeta) * Math.cos(alphaa));
+        this.mOrthMatrix.set(2, 0, 0);
+        this.mOrthMatrix.set(2, 1, 0);
+        this.mOrthMatrix.set(2, 2, 1 / cc);
+        this.mOrthMatrixInvert = Matrix3x3.inverse(this.mOrthMatrix);
+        this.volume = v;
+        this.symetryList = [];
+        // PREPARE Symetry LIST
+        //
+        for (const symStr of this.spaceGroup.s) {
+            const sym = UnitCell.getMatrixFromSymetry(symStr);
+            this.symetryList.push(sym);
+        }
+    }
+}
+//# sourceMappingURL=UnitCell.js.map

package/dist/molecule3d/UnitCell.js.map

@@ -0,0 +1 @@
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package/dist/molecule3d/io/IMoleculeReader.d.ts

@@ -0,0 +1,8 @@
+import { Molecule3D } from '../Molecule3D.js';
+export interface IMoleculeReader {
+    name: string;
+    extension: string[];
+    description: string;
+    loadMolecule(molecule: Molecule3D, data: string | object): void;
+}
+//# sourceMappingURL=IMoleculeReader.d.ts.map

package/dist/molecule3d/io/IMoleculeReader.d.ts.map

@@ -0,0 +1 @@
+{"version":3,"file":"IMoleculeReader.d.ts","sourceRoot":"","sources":["../../../src/molecule3d/io/IMoleculeReader.ts"],"names":[],"mappings":"AAAA,OAAO,EAAE,UAAU,EAAE,MAAM,kBAAkB,CAAC;AAE9C,MAAM,WAAW,eAAe;IAC9B,IAAI,EAAE,MAAM,CAAC;IACb,SAAS,EAAE,MAAM,EAAE,CAAC;IACpB,WAAW,EAAE,MAAM,CAAC;IACpB,YAAY,CAAC,QAAQ,EAAE,UAAU,EAAE,IAAI,EAAE,MAAM,GAAG,MAAM,GAAG,IAAI,CAAC;CACjE"}

package/dist/molecule3d/io/IMoleculeReader.js

@@ -0,0 +1,2 @@
+export {};
+//# sourceMappingURL=IMoleculeReader.js.map

package/dist/molecule3d/io/IMoleculeReader.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"IMoleculeReader.js","sourceRoot":"","sources":["../../../src/molecule3d/io/IMoleculeReader.ts"],"names":[],"mappings":""}

package/dist/{src/molecule3d → molecule3d}/io/MoleculeReaderJCIF.d.ts

@@ -1,11 +1,12 @@
-import { Molecule3D } from "../Molecule3D";
-import { IMoleculeReader } from "./IMoleculeReader";
-export declare class MoleculeReaderJCIF implements IMoleculeReader {
-    name: string;
-    extension: string[];
-    description: string;
-    constructor();
-    loadMolecule(molecule: Molecule3D, data: object): void;
-    private remapCoordLoop(data);
-    private extractCoordLoop(data);
-}
+import { Molecule3D } from '../Molecule3D.js';
+import { IMoleculeReader } from './IMoleculeReader.js';
+export declare class MoleculeReaderJCIF implements IMoleculeReader {
+    name: string;
+    extension: string[];
+    description: string;
+    constructor();
+    loadMolecule(molecule: Molecule3D, data: object): void;
+    private remapCoordLoop;
+    private extractCoordLoop;
+}
+//# sourceMappingURL=MoleculeReaderJCIF.d.ts.map