molstar 4.0.1 → 4.2.0

package/lib/commonjs/mol-io/reader/cif/schema/bird.js

@@ -2,7 +2,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.386, IHM 1.25, MA 1.4.6.
+ * Code-generated 'BIRD' schema file. Dictionary versions: mmCIF 5.391, IHM 1.25, MA 1.4.6.
  *
  * @author molstar/ciftools package
  */

package/lib/commonjs/mol-io/reader/cif/schema/ccd-extras.d.ts

@@ -5,8 +5,8 @@
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 export declare const ccd_chemCompAtom_schema: {
-    comp_id: import("../../../../mol-data/db/column").Column.Schema.Str;
-    atom_id: import("../../../../mol-data/db/column").Column.Schema.Str;
-    charge: import("../../../../mol-data/db/column").Column.Schema.Int;
-    pdbx_stereo_config: import("../../../../mol-data/db/column").Column.Schema.Aliased<"s" | "r" | "n">;
+    comp_id: import("../../../../mol-data/db").Column.Schema.Str;
+    atom_id: import("../../../../mol-data/db").Column.Schema.Str;
+    charge: import("../../../../mol-data/db").Column.Schema.Int;
+    pdbx_stereo_config: import("../../../../mol-data/db").Column.Schema.Aliased<"s" | "r" | "n">;
 };

package/lib/commonjs/mol-io/reader/cif/schema/ccd.d.ts

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.386, IHM 1.25, MA 1.4.6.
+ * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.391, IHM 1.25, MA 1.4.6.
  *
  * @author molstar/ciftools package
  */

package/lib/commonjs/mol-io/reader/cif/schema/ccd.js

@@ -2,7 +2,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.386, IHM 1.25, MA 1.4.6.
+ * Code-generated 'CCD' schema file. Dictionary versions: mmCIF 5.391, IHM 1.25, MA 1.4.6.
  *
  * @author molstar/ciftools package
  */

package/lib/commonjs/mol-io/reader/cif/schema/mmcif.d.ts

@@ -1,7 +1,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.386, IHM 1.25, MA 1.4.6.
+ * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.391, IHM 1.25, MA 1.4.6.
  *
  * @author molstar/ciftools package
  */

package/lib/commonjs/mol-io/reader/cif/schema/mmcif.js

@@ -2,7 +2,7 @@
 /**
  * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
- * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.386, IHM 1.25, MA 1.4.6.
+ * Code-generated 'mmCIF' schema file. Dictionary versions: mmCIF 5.391, IHM 1.25, MA 1.4.6.
  *
  * @author molstar/ciftools package
  */

package/lib/commonjs/mol-io/reader/cif.d.ts

@@ -16,7 +16,7 @@ import { DensityServer_Data_Database } from './cif/schema/density-server';
 import { CifCore_Database } from './cif/schema/cif-core';
 import { Segmentation_Data_Database } from './cif/schema/segmentation';
 export declare const CIF: {
-    parse: (data: string | Uint8Array) => import("../../mol-task/task").Task<import("./result").ReaderResult<import("./cif/data-model").CifFile>>;
+    parse: (data: string | Uint8Array) => import("../../mol-task").Task<import("./result").ReaderResult<import("./cif/data-model").CifFile>>;
     parseText: typeof parseCifText;
     parseBinary: typeof parseCifBinary;
     toDatabaseCollection: typeof toDatabaseCollection;

package/lib/commonjs/mol-io/writer/cif/encoder/binary.d.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Adapted from CIFTools.js (https://github.com/dsehnal/CIFTools.js)
  *

package/lib/commonjs/mol-io/writer/cif/encoder/binary.js

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * Adapted from CIFTools.js (https://github.com/dsehnal/CIFTools.js)
  *
@@ -126,7 +126,15 @@ function classify(type, data) {
 }
 function encodeField(categoryName, field, data, totalCount, format, encoderProvider, autoClassify) {
     const { array, allPresent, mask } = getFieldData(field, getArrayCtor(field, format), totalCount, data);
-    let encoder = tryGetEncoder(categoryName, field, format, encoderProvider);
+    let encoder;
+    if (field.type === 0 /* Field.Type.Str */) {
+        // Force string array encoding if field type is str to prevent conflicts between
+        // encoderProvider (determined by automatic classifier) and field type comming from a CIF schema
+        encoder = binary_cif_1.ArrayEncoder.by(binary_cif_1.ArrayEncoding.stringArray);
+    }
+    else {
+        encoder = tryGetEncoder(categoryName, field, format, encoderProvider);
+    }
     if (!encoder) {
         if (autoClassify)
             encoder = classify(field.type, array);

package/lib/commonjs/mol-math/linear-algebra/3d/mat3.d.ts

@@ -1,10 +1,11 @@
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
  */
 import { NumberArray } from '../../../mol-util/type-helpers';
+import { Euler } from './euler';
 import { Mat4 } from './mat4';
 import { Vec3 } from './vec3';
 interface Mat3 extends Array<number> {
@@ -29,6 +30,7 @@ declare namespace Mat3 {
      * Copies the upper-left 3x3 values into the given mat3.
      */
     function fromMat4(out: Mat3, a: Mat4): Mat3;
+    function fromEuler(out: Mat3, euler: Euler, order: Euler.Order): Mat3;
     function create(a00: number, a01: number, a02: number, a10: number, a11: number, a12: number, a20: number, a21: number, a22: number): Mat3;
     function isIdentity(m: Mat3, eps?: number): boolean;
     function hasNaN(m: Mat3): boolean;

package/lib/commonjs/mol-math/linear-algebra/3d/mat3.js

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017-2019 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -8,6 +8,7 @@
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.Mat3 = void 0;
 const common_1 = require("./common");
+const mat4_1 = require("./mat4");
 const vec3_1 = require("./vec3");
 function Mat3() {
     return Mat3.zero();
@@ -103,6 +104,12 @@ exports.Mat3 = Mat3;
         return out;
     }
     Mat3.fromMat4 = fromMat4;
+    const _m4 = [0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0, 0];
+    function fromEuler(out, euler, order) {
+        mat4_1.Mat4.fromEuler(_m4, euler, order);
+        return fromMat4(out, _m4);
+    }
+    Mat3.fromEuler = fromEuler;
     function create(a00, a01, a02, a10, a11, a12, a20, a21, a22) {
         const out = zero();
         out[0] = a00;

package/lib/commonjs/mol-math/linear-algebra/3d/vec3.d.ts

@@ -132,6 +132,12 @@ declare namespace Vec3 {
      * Like `transformMat4` but with offsets into arrays
      */
     function transformMat4Offset(out: NumberArray, a: NumberArray, m: NumberArray, outO: number, aO: number, oM: number): NumberArray;
+    /**
+     * Transforms the direction vector with a Mat4. 4th vector component is implicitly '0'
+     * This means the translation components of the matrix are ignored.
+     * Assumes that m is already the transpose of the inverse matrix suitable for normal transformation.
+     */
+    function transformDirectionOffset(out: NumberArray, a: NumberArray, m: NumberArray, outO: number, aO: number, oM: number): NumberArray;
     /**
      * Transforms the Vec3 with a Mat3.
      */

package/lib/commonjs/mol-math/linear-algebra/3d/vec3.js

@@ -433,6 +433,26 @@ exports.Vec3 = Vec3;
         return out;
     }
     Vec3.transformMat4Offset = transformMat4Offset;
+    /**
+     * Transforms the direction vector with a Mat4. 4th vector component is implicitly '0'
+     * This means the translation components of the matrix are ignored.
+     * Assumes that m is already the transpose of the inverse matrix suitable for normal transformation.
+     */
+    function transformDirectionOffset(out, a, m, outO, aO, oM) {
+        const x = a[0 + aO], y = a[1 + aO], z = a[2 + aO];
+        out[0 + outO] = m[0 + oM] * x + m[4 + oM] * y + m[8 + oM] * z;
+        out[1 + outO] = m[1 + oM] * x + m[5 + oM] * y + m[9 + oM] * z;
+        out[2 + outO] = m[2 + oM] * x + m[6 + oM] * y + m[10 + oM] * z;
+        // Normalize the output vector to handle non-uniform scaling
+        const len = Math.hypot(out[0 + outO], out[1 + outO], out[2 + outO]);
+        if (len > 0) {
+            out[0 + outO] /= len;
+            out[1 + outO] /= len;
+            out[2 + outO] /= len;
+        }
+        return out;
+    }
+    Vec3.transformDirectionOffset = transformDirectionOffset;
     /**
      * Transforms the Vec3 with a Mat3.
      */

package/lib/commonjs/mol-model/structure/model/types/saccharides.js

@@ -8,4 +8,4 @@
  */
 Object.defineProperty(exports, "__esModule", { value: true });
 exports.SaccharideNames = void 0;
-exports.SaccharideNames = new Set(['145', '147', '149', '289', '291', '293', '445', '475', '491', '510', '604', '045', '05L', '07E', '07Y', '08U', '09X', '0AT', '0BD', '0H0', '0HX', '0LP', '0MK', '0NZ', '0TS', '0UB', '0V4', '0WK', '0XY', '0YT', '10M', '12E', '14T', '15L', '16F', '16G', '16O', '17T', '18D', '18O', '18T', '1AR', '1BW', '1CF', '1FT', '1GL', '1GN', '1JB', '1LL', '1NA', '1S3', '1S4', '1SD', '1X4', '20S', '20X', '22O', '22S', '23V', '24S', '25E', '26M', '26O', '26Q', '26R', '26V', '26W', '26Y', '27C', '2DG', '2DR', '2F8', '2FG', '2FL', '2FP', '2GL', '2GS', '2H5', '2HA', '2M4', '2M5', '2M8', '2OS', '2SI', '2WP', '2WS', '32O', '34V', '38J', '3BU', '3CM', '3DO', '3DY', '3FM', '3GR', '3HD', '3J3', '3J4', '3LJ', '3LR', '3MF', '3MG', '3MK', '3R3', '3S6', '3SA', '3YW', '40J', '42D', '44S', '46D', '46M', '46Z', '48Z', '49A', '49S', '49T', '49V', '4AM', '4CQ', '4GC', '4GL', '4GP', '4JA', '4N2', '4NN', '4QY', '4R1', '4RS', '4SG', '4U0', '4U1', '4U2', '4UZ', '4V5', '50A', '51N', '56N', '57S', '5DI', '5GF', '5GO', '5II', '5KQ', '5KS', '5KT', '5KV', '5L2', '5L3', '5LS', '5LT', '5MM', '5N6', '5QP', '5RP', '5SA', '5SP', '5TH', '5TJ', '5TK', '5TM', '61J', '62I', '64K', '66O', '6BG', '6C2', '6DM', '6GB', '6GP', '6GR', '6K3', '6KH', '6KL', '6KS', '6KU', '6KW', '6LA', '6LS', '6LW', '6MJ', '6MN', '6PG', '6PY', '6PZ', '6S2', '6SA', '6UD', '6Y6', '6YR', '6ZC', '73E', '79J', '7CV', '7D1', '7GP', '7JZ', '7K2', '7K3', '7NU', '7SA', '83Y', '89Y', '8B7', '8B9', '8EX', '8GA', '8GG', '8GP', '8I4', '8LM', '8LR', '8OQ', '8PK', '8S0', '8YV', '95Z', '96O', '98U', '9AM', '9C1', '9CD', '9GP', '9KJ', '9MR', '9OK', '9PG', '9QG', '9QZ', '9S7', '9SG', '9SJ', '9SM', '9SP', '9T1', '9T7', '9VP', '9WJ', '9WN', '9WZ', '9YW', 'A0K', 'A1Q', 'A2G', 'A5C', 'A6P', 'AAL', 'AAO', 'ABC', 'ABD', 'ABE', 'ABF', 'ABL', 'AC1', 'ACG', 'ACR', 'ACX', 'ADA', 'ADG', 'ADR', 'AF1', 'AFD', 'AFL', 'AFO', 'AFP', 'AFR', 'AGC', 'AGH', 'AGL', 'AGR', 'AH2', 'AH8', 'AHG', 'AHM', 'AHR', 'AIG', 'ALL', 'ALX', 'AMG', 'AMN', 'AMU', 'AMV', 'ANA', 'AOG', 'AOS', 'AQA', 'ARA', 'ARB', 'ARE', 'ARI', 'ARW', 'ASC', 'ASG', 'ASO', 'AXP', 'AXR', 'AY9', 'AZC', 'B0D', 'B16', 'B1H', 'B1N', 'B2G', 'B4G', 'B6D', 'B7G', 'B8D', 'B9D', 'BBK', 'BBV', 'BCD', 'BCW', 'BDF', 'BDG', 'BDP', 'BDR', 'BDZ', 'BEM', 'BFN', 'BFP', 'BG6', 'BG8', 'BGC', 'BGL', 'BGN', 'BGP', 'BGS', 'BHG', 'BM3', 'BM7', 'BMA', 'BMX', 'BND', 'BNG', 'BNX', 'BO1', 'BOG', 'BQY', 'BRI', 'BS7', 'BTG', 'BTU', 'BW3', 'BWG', 'BXF', 'BXP', 'BXX', 'BXY', 'BZD', 'C3B', 'C3G', 'C3X', 'C4B', 'C4W', 'C4X', 'C5X', 'CAP', 'CBF', 'CBI', 'CBK', 'CDR', 'CE5', 'CE6', 'CE8', 'CEG', 'CEX', 'CEY', 'CEZ', 'CGF', 'CJB', 'CKB', 'CKP', 'CNP', 'CR1', 'CR6', 'CRA', 'CT3', 'CTO', 'CTR', 'CTT', 'D0N', 'D1M', 'D5E', 'D6G', 'DAF', 'DAG', 'DAN', 'DDA', 'DDB', 'DDL', 'DEG', 'DEL', 'DFR', 'DFX', 'DG0', 'DGC', 'DGD', 'DGM', 'DGO', 'DGS', 'DGU', 'DIG', 'DJB', 'DJE', 'DK4', 'DKX', 'DKZ', 'DL6', 'DLD', 'DLF', 'DLG', 'DMU', 'DNO', 'DO8', 'DOM', 'DP5', 'DPC', 'DQQ', 'DQR', 'DR2', 'DR3', 'DR4', 'DR5', 'DRI', 'DSR', 'DT6', 'DVC', 'DYM', 'E3M', 'E4P', 'E5G', 'EAG', 'EBG', 'EBQ', 'EEN', 'EEQ', 'EGA', 'EJT', 'EMP', 'EMZ', 'EPG', 'EQP', 'EQV', 'ERE', 'ERI', 'ETT', 'EUS', 'F1P', 'F1X', 'F55', 'F58', 'F6P', 'F8X', 'FBP', 'FCA', 'FCB', 'FCT', 'FDP', 'FDQ', 'FFC', 'FFX', 'FIF', 'FIX', 'FK9', 'FKD', 'FMF', 'FMO', 'FNG', 'FNY', 'FRU', 'FSA', 'FSI', 'FSM', 'FSR', 'FSW', 'FU4', 'FUB', 'FUC', 'FUD', 'FUF', 'FUL', 'FUY', 'FVQ', 'FX1', 'FYJ', 'G0S', 'G16', 'G1P', 'G20', 'G28', 'G2F', 'G3F', 'G3I', 'G4D', 'G4S', 'G6D', 'G6P', 'G6S', 'G7P', 'G8Z', 'GAA', 'GAC', 'GAD', 'GAF', 'GAL', 'GAT', 'GBH', 'GC1', 'GC4', 'GC9', 'GCB', 'GCD', 'GCN', 'GCO', 'GCS', 'GCT', 'GCU', 'GCV', 'GCW', 'GDA', 'GDL', 'GE1', 'GE3', 'GFP', 'GIV', 'GL0', 'GL1', 'GL2', 'GL4', 'GL5', 'GL6', 'GL7', 'GL9', 'GLA', 'GLB', 'GLC', 'GLD', 'GLF', 'GLG', 'GLO', 'GLP', 'GLS', 'GLT', 'GLW', 'GM0', 'GMB', 'GMH', 'GMT', 'GMZ', 'GN1', 'GN4', 'GNS', 'GNX', 'GP0', 'GP1', 'GP4', 'GPH', 'GPK', 'GPM', 'GPO', 'GPQ', 'GPU', 'GPV', 'GPW', 'GQ1', 'GRF', 'GRX', 'GS1', 'GS4', 'GS9', 'GSA', 'GSD', 'GTE', 'GTH', 'GTK', 'GTM', 'GTR', 'GU0', 'GU1', 'GU2', 'GU3', 'GU4', 'GU5', 'GU6', 'GU8', 'GU9', 'GUF', 'GUL', 'GUP', 'GUZ', 'GXL', 'GXV', 'GYE', 'GYG', 'GYP', 'GYU', 'GYV', 'GZL', 'H1M', 'H1S', 'H2P', 'H3S', 'H53', 'H6Q', 'H6Z', 'HBZ', 'HD4', 'HDL', 'HMS', 'HNV', 'HNW', 'HSG', 'HSH', 'HSJ', 'HSQ', 'HSR', 'HSU', 'HSX', 'HSY', 'HSZ', 'HTG', 'HTM', 'HVC', 'I57', 'IAB', 'IDC', 'IDF', 'IDG', 'IDR', 'IDS', 'IDT', 'IDU', 'IDX', 'IDY', 'IEM', 'IN1', 'IPT', 'ISD', 'ISL', 'ISX', 'IVG', 'IXD', 'J5B', 'JFZ', 'JHM', 'JLT', 'JRV', 'JS2', 'JSV', 'JV4', 'JVA', 'JVS', 'JZR', 'K5B', 'K99', 'KBA', 'KBG', 'KD5', 'KDA', 'KDB', 'KDD', 'KDE', 'KDF', 'KDM', 'KDN', 'KDO', 'KDR', 'KFN', 'KG1', 'KGM', 'KHP', 'KME', 'KO1', 'KO2', 'KOT', 'KQC', 'KTU', 'L1L', 'L6N', 'L6S', 'L6T', 'LAG', 'LAH', 'LAI', 'LAK', 'LAO', 'LAT', 'LB2', 'LBS', 'LBT', 'LCN', 'LDY', 'LEC', 'LER', 'LFC', 'LFR', 'LGC', 'LGU', 'LKA', 'LKS', 'LM2', 'LMO', 'LMT', 'LMU', 'LNV', 'LOG', 'LOX', 'LPK', 'LRH', 'LSM', 'LTG', 'LTM', 'LVO', 'LVZ', 'LXB', 'LXC', 'LXZ', 'LZ0', 'M1F', 'M1P', 'M2F', 'M3M', 'M3N', 'M55', 'M6D', 'M6P', 'M7B', 'M7P', 'M8C', 'MA1', 'MA2', 'MA3', 'MA8', 'MAB', 'MAF', 'MAG', 'MAL', 'MAN', 'MAT', 'MAV', 'MAW', 'MBE', 'MBF', 'MBG', 'MCU', 'MDA', 'MDP', 'MFA', 'MFB', 'MFU', 'MG5', 'MGA', 'MGC', 'MGL', 'MGS', 'MJJ', 'MLB', 'MLR', 'MMA', 'MMN', 'MN0', 'MNA', 'MQG', 'MQT', 'MRH', 'MRP', 'MSX', 'MTT', 'MUB', 'MUG', 'MUR', 'MVP', 'MXY', 'MXZ', 'MYG', 'N1L', 'N3U', 'N9S', 'NA1', 'NAA', 'NAG', 'NBG', 'NBX', 'NBY', 'NDG', 'NED', 'NFG', 'NG1', 'NG6', 'NGA', 'NGB', 'NGC', 'NGE', 'NGF', 'NGK', 'NGL', 'NGR', 'NGS', 'NGY', 'NGZ', 'NHF', 'NLC', 'NM6', 'NM9', 'NNG', 'NPF', 'NSQ', 'NT1', 'NTF', 'NTO', 'NTP', 'NXD', 'NYT', 'O1G', 'OAK', 'OEL', 'OI7', 'OPM', 'ORP', 'OSU', 'OTG', 'OTN', 'OTU', 'OX2', 'P53', 'P6P', 'P8E', 'PA1', 'PA5', 'PAV', 'PDX', 'PH5', 'PKM', 'PNA', 'PNG', 'PNJ', 'PNW', 'PPC', 'PRP', 'PSG', 'PSJ', 'PSV', 'PTQ', 'PUF', 'PZU', 'QDK', 'QIF', 'QKH', 'QPS', 'QV4', 'R1P', 'R1X', 'R2B', 'R2G', 'R5P', 'RAA', 'RAE', 'RAF', 'RAM', 'RAO', 'RAT', 'RB5', 'RBL', 'RCD', 'RDP', 'REL', 'RER', 'RF5', 'RG1', 'RGG', 'RHA', 'RHC', 'RI2', 'RIB', 'RIP', 'RM4', 'RNS', 'RNT', 'ROB', 'ROR', 'RP3', 'RP5', 'RP6', 'RPA', 'RR7', 'RRJ', 'RRY', 'RST', 'RTG', 'RTV', 'RUB', 'RUG', 'RUU', 'RV7', 'RVG', 'RVM', 'RWI', 'RY7', 'RZM', 'S6P', 'S7P', 'S81', 'SA0', 'SCG', 'SCR', 'SDD', 'SDY', 'SEJ', 'SF6', 'SF9', 'SFJ', 'SFU', 'SG4', 'SG5', 'SG6', 'SG7', 'SGA', 'SGC', 'SGD', 'SGN', 'SGS', 'SHB', 'SHD', 'SHG', 'SI3', 'SIA', 'SID', 'SIO', 'SIZ', 'SLB', 'SLM', 'SLT', 'SMD', 'SN5', 'SNG', 'SOE', 'SOG', 'SOL', 'SOR', 'SR1', 'SSG', 'SSH', 'STW', 'STZ', 'SUC', 'SUP', 'SUS', 'SWE', 'SZZ', 'T68', 'T6D', 'T6P', 'T6T', 'TA6', 'TAG', 'TCB', 'TCG', 'TDG', 'TEU', 'TF0', 'TFU', 'TGA', 'TGK', 'TGR', 'TGY', 'TH1', 'TM5', 'TM6', 'TM9', 'TMR', 'TMX', 'TNX', 'TOA', 'TOC', 'TQY', 'TRE', 'TRV', 'TS8', 'TT7', 'TTV', 'TTZ', 'TU4', 'TUG', 'TUJ', 'TUP', 'TUR', 'TVD', 'TVG', 'TVM', 'TVS', 'TVV', 'TVY', 'TW7', 'TWA', 'TWD', 'TWG', 'TWJ', 'TWY', 'TXB', 'TY6', 'TYV', 'U1Y', 'U2A', 'U2D', 'U63', 'U8V', 'U97', 'U9A', 'U9D', 'U9G', 'U9J', 'U9M', 'UAP', 'UBH', 'UBO', 'UCD', 'UDC', 'UEA', 'V3M', 'V3P', 'V71', 'VDF', 'VG1', 'VJ1', 'VJ4', 'VKN', 'VTB', 'W9T', 'WIA', 'WOO', 'WUN', 'WZ1', 'WZ2', 'WZ4', 'X0X', 'X1P', 'X1X', 'X2F', 'X2Y', 'X34', 'X4S', 'X5S', 'X6X', 'X6Y', 'XBP', 'XDP', 'XDX', 'XGP', 'XIL', 'XKJ', 'XLF', 'XLS', 'XMM', 'XS2', 'XUL', 'XXM', 'XXR', 'XXX', 'XY6', 'XY9', 'XYB', 'XYF', 'XYL', 'XYP', 'XYS', 'XYT', 'XYZ', 'YDR', 'YIO', 'YJM', 'YKR', 'YO5', 'YX0', 'YX1', 'YYB', 'YYD', 'YYH', 'YYJ', 'YYK', 'YYM', 'YYQ', 'YYR', 'YZ0', 'YZT', 'Z0F', 'Z15', 'Z16', 'Z2D', 'Z2T', 'Z3K', 'Z3L', 'Z3Q', 'Z3U', 'Z4K', 'Z4R', 'Z4S', 'Z4U', 'Z4V', 'Z4W', 'Z4Y', 'Z57', 'Z5J', 'Z5L', 'Z61', 'Z6G', 'Z6H', 'Z6J', 'Z6W', 'Z8H', 'Z8T', 'Z9D', 'Z9E', 'Z9H', 'Z9K', 'Z9L', 'Z9M', 'Z9N', 'Z9W', 'ZB0', 'ZB1', 'ZB2', 'ZB3', 'ZCD', 'ZCZ', 'ZD0', 'ZDC', 'ZDM', 'ZDO', 'ZEE', 'ZEL', 'ZGE', 'ZMR', 'UMQ', 'SQD']);
+exports.SaccharideNames = new Set(['145', '147', '149', '289', '291', '293', '445', '475', '491', '510', '604', '045', '05L', '07E', '07Y', '08U', '09X', '0AT', '0BD', '0H0', '0HX', '0LP', '0MK', '0NZ', '0TS', '0UB', '0V4', '0WK', '0XY', '0YT', '10M', '12E', '14T', '15L', '16F', '16G', '16O', '17T', '18D', '18O', '18T', '1AR', '1BW', '1CF', '1FT', '1GL', '1GN', '1JB', '1LL', '1NA', '1S3', '1S4', '1SD', '1X4', '20S', '20X', '22O', '22S', '23V', '24S', '25E', '26M', '26O', '26Q', '26R', '26V', '26W', '26Y', '27C', '2DG', '2DR', '2F8', '2FG', '2FL', '2FP', '2GL', '2GS', '2H5', '2HA', '2M4', '2M5', '2M8', '2OS', '2SI', '2WP', '2WS', '32O', '34V', '38J', '3BU', '3CM', '3DO', '3DY', '3FM', '3GR', '3HD', '3J3', '3J4', '3LJ', '3LR', '3MF', '3MG', '3MK', '3R3', '3S6', '3SA', '3YW', '40J', '42D', '44S', '46D', '46M', '46Z', '48Z', '49A', '49S', '49T', '49V', '4AM', '4CQ', '4GC', '4GL', '4GP', '4JA', '4N2', '4NN', '4QY', '4R1', '4RS', '4SG', '4U0', '4U1', '4U2', '4UZ', '4V5', '50A', '51N', '56N', '57S', '5DI', '5GF', '5GO', '5II', '5KQ', '5KS', '5KT', '5KV', '5L2', '5L3', '5LS', '5LT', '5MM', '5N6', '5QP', '5RP', '5SA', '5SP', '5TH', '5TJ', '5TK', '5TM', '61J', '62I', '64K', '66O', '6BG', '6C2', '6DM', '6GB', '6GP', '6GR', '6K3', '6KH', '6KL', '6KS', '6KU', '6KW', '6LA', '6LS', '6LW', '6MJ', '6MN', '6PG', '6PY', '6PZ', '6S2', '6SA', '6UD', '6Y6', '6YR', '6ZC', '73E', '79J', '7CV', '7D1', '7GP', '7JZ', '7K2', '7K3', '7NU', '7SA', '83Y', '89Y', '8B7', '8B9', '8EX', '8GA', '8GG', '8GP', '8I4', '8LM', '8LR', '8OQ', '8PK', '8S0', '8YV', '95Z', '96O', '98U', '9AM', '9C1', '9CD', '9GP', '9KJ', '9MR', '9OK', '9PG', '9QG', '9QZ', '9RN', '9S7', '9SG', '9SJ', '9SM', '9SP', '9T1', '9T7', '9VP', '9WJ', '9WN', '9WZ', '9YW', 'A0K', 'A1AIO', 'A1Q', 'A2G', 'A5C', 'A6P', 'AAL', 'AAO', 'ABC', 'ABD', 'ABE', 'ABF', 'ABL', 'AC1', 'ACG', 'ACR', 'ACX', 'ADA', 'ADG', 'ADR', 'AF1', 'AFD', 'AFL', 'AFO', 'AFP', 'AFR', 'AGC', 'AGH', 'AGL', 'AGR', 'AH2', 'AH8', 'AHG', 'AHM', 'AHR', 'AIG', 'ALL', 'ALX', 'AMG', 'AMN', 'AMU', 'AMV', 'ANA', 'AOG', 'AOS', 'AQA', 'ARA', 'ARB', 'ARE', 'ARI', 'ARW', 'ASC', 'ASG', 'ASO', 'AXP', 'AXR', 'AY9', 'AZC', 'B0D', 'B16', 'B1H', 'B1N', 'B2G', 'B4G', 'B6D', 'B7G', 'B8D', 'B9D', 'BBK', 'BBV', 'BCD', 'BCW', 'BDF', 'BDG', 'BDP', 'BDR', 'BDZ', 'BEM', 'BFN', 'BFP', 'BG6', 'BG8', 'BGC', 'BGL', 'BGN', 'BGP', 'BGS', 'BHG', 'BM3', 'BM7', 'BMA', 'BMX', 'BND', 'BNG', 'BNX', 'BO1', 'BOG', 'BQY', 'BRI', 'BS7', 'BTG', 'BTU', 'BW3', 'BWG', 'BXF', 'BXP', 'BXX', 'BXY', 'BZD', 'C3B', 'C3G', 'C3X', 'C4B', 'C4W', 'C4X', 'C5X', 'CAP', 'CBF', 'CBI', 'CBK', 'CDR', 'CE5', 'CE6', 'CE8', 'CEG', 'CEX', 'CEY', 'CEZ', 'CGF', 'CJB', 'CKB', 'CKP', 'CNP', 'CR1', 'CR6', 'CRA', 'CT3', 'CTO', 'CTR', 'CTT', 'D0N', 'D1M', 'D5E', 'D6G', 'DAF', 'DAG', 'DAN', 'DDA', 'DDB', 'DDL', 'DEG', 'DEL', 'DFR', 'DFX', 'DG0', 'DGC', 'DGD', 'DGM', 'DGO', 'DGS', 'DGU', 'DIG', 'DJB', 'DJE', 'DK4', 'DKX', 'DKZ', 'DL6', 'DLD', 'DLF', 'DLG', 'DMU', 'DNO', 'DO8', 'DOM', 'DP5', 'DPC', 'DQQ', 'DQR', 'DR2', 'DR3', 'DR4', 'DR5', 'DRI', 'DSR', 'DT6', 'DVC', 'DYM', 'E3M', 'E4P', 'E5G', 'EAG', 'EBG', 'EBQ', 'EEN', 'EEQ', 'EGA', 'EJT', 'EMP', 'EMZ', 'EPG', 'EQP', 'EQV', 'ERE', 'ERI', 'ETT', 'EUS', 'F1P', 'F1X', 'F55', 'F58', 'F6P', 'F8X', 'FBP', 'FCA', 'FCB', 'FCT', 'FDP', 'FDQ', 'FFC', 'FFX', 'FIF', 'FIX', 'FK9', 'FKD', 'FMF', 'FMO', 'FNG', 'FNY', 'FRU', 'FSA', 'FSI', 'FSM', 'FSR', 'FSW', 'FU4', 'FUB', 'FUC', 'FUD', 'FUF', 'FUL', 'FUY', 'FVQ', 'FX1', 'FYJ', 'G0S', 'G16', 'G1P', 'G20', 'G28', 'G2F', 'G3F', 'G3I', 'G4D', 'G4S', 'G6D', 'G6P', 'G6S', 'G7P', 'G8Z', 'GAA', 'GAC', 'GAD', 'GAF', 'GAL', 'GAT', 'GBH', 'GC1', 'GC4', 'GC9', 'GCB', 'GCD', 'GCN', 'GCO', 'GCS', 'GCT', 'GCU', 'GCV', 'GCW', 'GDA', 'GDL', 'GE1', 'GE3', 'GFP', 'GIV', 'GL0', 'GL1', 'GL2', 'GL4', 'GL5', 'GL6', 'GL7', 'GL9', 'GLA', 'GLB', 'GLC', 'GLD', 'GLF', 'GLG', 'GLO', 'GLP', 'GLS', 'GLT', 'GLW', 'GM0', 'GMB', 'GMH', 'GMT', 'GMZ', 'GN1', 'GN4', 'GNS', 'GNX', 'GP0', 'GP1', 'GP4', 'GPH', 'GPK', 'GPM', 'GPO', 'GPQ', 'GPU', 'GPV', 'GPW', 'GQ1', 'GRF', 'GRX', 'GS1', 'GS4', 'GS9', 'GSA', 'GSD', 'GTE', 'GTH', 'GTK', 'GTM', 'GTR', 'GU0', 'GU1', 'GU2', 'GU3', 'GU4', 'GU5', 'GU6', 'GU8', 'GU9', 'GUF', 'GUL', 'GUP', 'GUZ', 'GXL', 'GXV', 'GYE', 'GYG', 'GYP', 'GYU', 'GYV', 'GZL', 'H1M', 'H1S', 'H2P', 'H3S', 'H53', 'H6Q', 'H6Z', 'HBZ', 'HD4', 'HDL', 'HMS', 'HNV', 'HNW', 'HSG', 'HSH', 'HSJ', 'HSQ', 'HSR', 'HSU', 'HSX', 'HSY', 'HSZ', 'HTG', 'HTM', 'HVC', 'I57', 'IAB', 'IDC', 'IDF', 'IDG', 'IDR', 'IDS', 'IDT', 'IDU', 'IDX', 'IDY', 'IEM', 'IN1', 'IPT', 'ISD', 'ISL', 'ISX', 'IVG', 'IXD', 'J5B', 'JFZ', 'JHM', 'JLT', 'JRV', 'JS2', 'JSV', 'JV4', 'JVA', 'JVS', 'JZR', 'K5B', 'K99', 'KBA', 'KBG', 'KD5', 'KDA', 'KDB', 'KDD', 'KDE', 'KDF', 'KDM', 'KDN', 'KDO', 'KDR', 'KFN', 'KG1', 'KGM', 'KHP', 'KME', 'KO1', 'KO2', 'KOT', 'KQC', 'KTU', 'L1L', 'L6N', 'L6S', 'L6T', 'LAG', 'LAH', 'LAI', 'LAK', 'LAO', 'LAT', 'LB2', 'LBS', 'LBT', 'LCN', 'LDY', 'LEC', 'LER', 'LFC', 'LFR', 'LGC', 'LGU', 'LKA', 'LKS', 'LM2', 'LMO', 'LMT', 'LMU', 'LNV', 'LOG', 'LOX', 'LPK', 'LRH', 'LSM', 'LTG', 'LTM', 'LVO', 'LVZ', 'LXB', 'LXC', 'LXZ', 'LZ0', 'M1F', 'M1P', 'M2F', 'M3M', 'M3N', 'M55', 'M6D', 'M6P', 'M7B', 'M7P', 'M8C', 'MA1', 'MA2', 'MA3', 'MA8', 'MAB', 'MAF', 'MAG', 'MAL', 'MAN', 'MAT', 'MAV', 'MAW', 'MBE', 'MBF', 'MBG', 'MCU', 'MDA', 'MDP', 'MFA', 'MFB', 'MFU', 'MG5', 'MGA', 'MGC', 'MGL', 'MGS', 'MJJ', 'MLB', 'MLR', 'MMA', 'MMN', 'MN0', 'MNA', 'MQG', 'MQT', 'MRH', 'MRP', 'MSX', 'MTT', 'MUB', 'MUG', 'MUR', 'MVP', 'MXY', 'MXZ', 'MYG', 'N1L', 'N3U', 'N9S', 'NA1', 'NAA', 'NAG', 'NBG', 'NBX', 'NBY', 'NDG', 'NED', 'NFG', 'NG1', 'NG6', 'NGA', 'NGB', 'NGC', 'NGE', 'NGF', 'NGK', 'NGL', 'NGR', 'NGS', 'NGY', 'NGZ', 'NHF', 'NLC', 'NM6', 'NM9', 'NNG', 'NPF', 'NSQ', 'NT1', 'NTF', 'NTO', 'NTP', 'NXD', 'NYT', 'O1G', 'OAK', 'OEL', 'OI7', 'OPM', 'ORP', 'OSU', 'OTG', 'OTN', 'OTU', 'OX2', 'P53', 'P6P', 'P8E', 'PA1', 'PA5', 'PAV', 'PDX', 'PH5', 'PKM', 'PNA', 'PNG', 'PNJ', 'PNW', 'PPC', 'PRP', 'PSG', 'PSJ', 'PSV', 'PTQ', 'PUF', 'PZU', 'QDK', 'QIF', 'QKH', 'QPS', 'QV4', 'R1P', 'R1X', 'R2B', 'R2G', 'R5P', 'RAA', 'RAE', 'RAF', 'RAM', 'RAO', 'RAT', 'RB5', 'RBL', 'RCD', 'RDP', 'REL', 'RER', 'RF5', 'RG1', 'RGG', 'RHA', 'RHC', 'RI2', 'RIB', 'RIP', 'RM4', 'RNS', 'RNT', 'ROB', 'ROR', 'RP3', 'RP5', 'RP6', 'RPA', 'RR7', 'RRJ', 'RRY', 'RST', 'RTG', 'RTV', 'RUB', 'RUG', 'RUU', 'RV7', 'RVG', 'RVM', 'RWI', 'RY7', 'RZM', 'S6P', 'S7P', 'S81', 'SA0', 'SCG', 'SCR', 'SDD', 'SDY', 'SEJ', 'SF6', 'SF9', 'SFJ', 'SFU', 'SG4', 'SG5', 'SG6', 'SG7', 'SGA', 'SGC', 'SGD', 'SGN', 'SGS', 'SHB', 'SHD', 'SHG', 'SI3', 'SIA', 'SID', 'SIO', 'SIZ', 'SLB', 'SLM', 'SLT', 'SMD', 'SN5', 'SNG', 'SOE', 'SOG', 'SOL', 'SOR', 'SR1', 'SSG', 'SSH', 'STW', 'STZ', 'SUC', 'SUP', 'SUS', 'SWE', 'SZZ', 'T68', 'T6D', 'T6P', 'T6T', 'TA6', 'TAG', 'TCB', 'TCG', 'TDG', 'TEU', 'TF0', 'TFU', 'TGA', 'TGK', 'TGR', 'TGY', 'TH1', 'TM5', 'TM6', 'TM9', 'TMR', 'TMX', 'TNX', 'TOA', 'TOC', 'TQY', 'TRE', 'TRV', 'TS8', 'TT7', 'TTV', 'TTZ', 'TU4', 'TUG', 'TUJ', 'TUP', 'TUR', 'TVD', 'TVG', 'TVM', 'TVS', 'TVV', 'TVY', 'TW7', 'TWA', 'TWD', 'TWG', 'TWJ', 'TWY', 'TXB', 'TY6', 'TYV', 'U1Y', 'U2A', 'U2D', 'U63', 'U8V', 'U97', 'U9A', 'U9D', 'U9G', 'U9J', 'U9M', 'UAP', 'UBH', 'UBO', 'UCD', 'UDC', 'UEA', 'V3M', 'V3P', 'V71', 'VDF', 'VG1', 'VJ1', 'VJ4', 'VKN', 'VTB', 'W9T', 'WIA', 'WOO', 'WUN', 'WZ1', 'WZ2', 'WZ4', 'X0X', 'X1P', 'X1X', 'X2F', 'X2Y', 'X34', 'X4S', 'X5S', 'X6X', 'X6Y', 'XBP', 'XDP', 'XDX', 'XGP', 'XIL', 'XKJ', 'XLF', 'XLS', 'XMM', 'XS2', 'XUL', 'XXM', 'XXR', 'XXX', 'XY6', 'XY9', 'XYB', 'XYF', 'XYL', 'XYP', 'XYS', 'XYT', 'XYZ', 'YDR', 'YIO', 'YJM', 'YKR', 'YO5', 'YX0', 'YX1', 'YYB', 'YYD', 'YYH', 'YYJ', 'YYK', 'YYM', 'YYQ', 'YYR', 'YZ0', 'YZT', 'Z0F', 'Z15', 'Z16', 'Z2D', 'Z2T', 'Z3K', 'Z3L', 'Z3Q', 'Z3U', 'Z4K', 'Z4R', 'Z4S', 'Z4U', 'Z4V', 'Z4W', 'Z4Y', 'Z57', 'Z5J', 'Z5L', 'Z61', 'Z6G', 'Z6H', 'Z6J', 'Z6W', 'Z8H', 'Z8T', 'Z9D', 'Z9E', 'Z9H', 'Z9K', 'Z9L', 'Z9M', 'Z9N', 'Z9W', 'ZB0', 'ZB1', 'ZB2', 'ZB3', 'ZCD', 'ZCZ', 'ZD0', 'ZDC', 'ZDM', 'ZDO', 'ZEE', 'ZEL', 'ZGE', 'ZMR', 'UMQ', 'SQD']);

package/lib/commonjs/mol-model/structure/structure/properties.d.ts

@@ -74,7 +74,7 @@ declare const StructureProperties: {
         model_index: StructureElement.Property<number>;
         model_label: StructureElement.Property<string>;
         model_entry_id: StructureElement.Property<string>;
-        hkl: StructureElement.Property<import("../../../mol-math/linear-algebra/3d/vec3").Vec3>;
+        hkl: StructureElement.Property<import("../../../mol-math/linear-algebra").Vec3>;
         spgrOp: StructureElement.Property<number>;
         model_num: StructureElement.Property<number>;
         pdbx_struct_assembly_id: StructureElement.Property<string>;
@@ -94,7 +94,7 @@ declare const StructureProperties: {
         sphere_radius: StructureElement.Property<number>;
         sphere_rmsf: StructureElement.Property<number>;
         gaussian_weight: StructureElement.Property<number>;
-        gaussian_covariance_matrix: StructureElement.Property<import("../../../mol-math/linear-algebra/3d/mat3").Mat3>;
+        gaussian_covariance_matrix: StructureElement.Property<import("../../../mol-math/linear-algebra").Mat3>;
     };
 };
 type StructureProperties = typeof StructureProperties;

package/lib/commonjs/mol-model/structure/structure/unit/bonds/data.d.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -9,14 +9,17 @@ import { IntAdjacencyGraph } from '../../../../../mol-math/graph';
 import { StructureElement } from '../../element';
 import { Bond } from '../bonds';
 import { InterUnitGraph } from '../../../../../mol-math/graph/inter-unit-graph';
+type IntraUnitBondProps = {
+    /** Can remap even with `dynamicBonds` on, e.g., for water molecules */
+    readonly canRemap?: boolean;
+    /** Can be cached in `ElementSetIntraBondCache` */
+    readonly cacheable?: boolean;
+};
 type IntraUnitBonds = IntAdjacencyGraph<StructureElement.UnitIndex, {
     readonly order: ArrayLike<number>;
     readonly flags: ArrayLike<BondType.Flag>;
     readonly key: ArrayLike<number>;
-}, {
-    /** can remap even with dynamicBonds on, e.g., for water molecules */
-    readonly canRemap?: boolean;
-}>;
+}, IntraUnitBondProps>;
 declare namespace IntraUnitBonds {
     const Empty: IntraUnitBonds;
 }
@@ -36,4 +39,4 @@ declare namespace InterUnitBonds {
     }
     type BondInfo = InterUnitGraph.EdgeInfo<StructureElement.UnitIndex, InterUnitEdgeProps>;
 }
-export { IntraUnitBonds, InterUnitBonds, InterUnitEdgeProps };
+export { IntraUnitBonds, IntraUnitBondProps, InterUnitBonds, InterUnitEdgeProps };

package/lib/commonjs/mol-model/structure/structure/unit/bonds/data.js

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017-2022 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>

package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.d.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2023 Mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 Mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>

package/lib/commonjs/mol-model/structure/structure/unit/bonds/inter-compute.js

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017-2023 Mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 Mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -79,9 +79,12 @@ function findPairBonds(unitA, unitB, props, builder) {
                     continue;
                 const opA = operatorA[i];
                 const opB = operatorB[i];
-                if ((opA >= 0 && opA !== opKeyA && opA !== opKeyB) ||
-                    (opB >= 0 && opB !== opKeyB && opB !== opKeyA))
-                    continue;
+                if (opA >= 0 && opB >= 0) {
+                    if (opA === opB)
+                        continue;
+                    if (opA !== opKeyA || opB !== opKeyB)
+                        continue;
+                }
                 const beI = (0, common_1.getElementIdx)(type_symbolA.value(bI));
                 const d = distance[i];
                 const dist = getDistance(unitA, aI, unitB, bI);

package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.d.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2022 Mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 Mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>

package/lib/commonjs/mol-model/structure/structure/unit/bonds/intra-compute.js

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017-2022 Mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 Mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -20,7 +20,7 @@ const common_2 = require("../../../../../mol-math/linear-algebra/3d/common");
 const model_1 = require("../../../model/model");
 // avoiding namespace lookup improved performance in Chrome (Aug 2020)
 const v3distance = linear_algebra_1.Vec3.distance;
-function getGraph(atomA, atomB, _order, _flags, _key, atomCount, canRemap) {
+function getGraph(atomA, atomB, _order, _flags, _key, atomCount, props) {
     const builder = new graph_1.IntAdjacencyGraph.EdgeBuilder(atomCount, atomA, atomB);
     const flags = new Uint16Array(builder.slotCount);
     const order = new Int8Array(builder.slotCount);
@@ -31,7 +31,7 @@ function getGraph(atomA, atomB, _order, _flags, _key, atomCount, canRemap) {
         builder.assignProperty(order, _order[i]);
         builder.assignProperty(key, _key[i]);
     }
-    return builder.createGraph({ flags, order, key }, { canRemap });
+    return builder.createGraph({ flags, order, key }, props);
 }
 const tmpDistVecA = (0, linear_algebra_1.Vec3)();
 const tmpDistVecB = (0, linear_algebra_1.Vec3)();
@@ -99,7 +99,10 @@ function findIndexPairBonds(unit) {
             }
         }
     }
-    return getGraph(atomA, atomB, orders, flags, keys, atomCount, false);
+    return getGraph(atomA, atomB, orders, flags, keys, atomCount, {
+        canRemap: false,
+        cacheable: indexPairs.cacheable,
+    });
 }
 function findBonds(unit, props) {
     const { maxRadius } = props;
@@ -232,8 +235,9 @@ function findBonds(unit, props) {
             }
         }
     }
-    const canRemap = isWatery || (isDictionaryBased && isSequenced);
-    return getGraph(atomA, atomB, order, flags, key, atomCount, canRemap);
+    return getGraph(atomA, atomB, order, flags, key, atomCount, {
+        canRemap: isWatery || (isDictionaryBased && isSequenced),
+    });
 }
 function computeIntraUnitBonds(unit, props) {
     const p = { ...common_1.DefaultBondComputationProps, ...props };

package/lib/commonjs/mol-model/structure/structure/unit.d.ts

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -61,7 +61,7 @@ declare namespace Unit {
         function areInvariantElementsEqual(a: SymmetryGroup, b: SymmetryGroup): boolean;
         function getUnitSymmetryGroupsIndexMap(symmetryGroups: ReadonlyArray<Unit.SymmetryGroup>): IntMap<number>;
     }
-    export function conformationId(unit: Unit): import("../../../mol-util/uuid").UUID;
+    export function conformationId(unit: Unit): import("../../../mol-util").UUID;
     export function hashUnit(u: Unit): number;
     export type Traits = BitFlags<Trait>;
     export enum Trait {

package/lib/commonjs/mol-model/structure/structure/unit.js

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017-2023 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2024 mol* contributors, licensed under MIT, See LICENSE file for more info.
  *
  * @author David Sehnal <david.sehnal@gmail.com>
  * @author Alexander Rose <alexander.rose@weirdbyte.de>
@@ -198,13 +198,16 @@ var Unit;
             return this.props.principalAxes;
         }
         get bonds() {
+            var _a;
             if (this.props.bonds)
                 return this.props.bonds;
             const cache = element_set_intra_bond_cache_1.ElementSetIntraBondCache.get(this.model);
             let bonds = cache.get(this.elements);
             if (!bonds) {
                 bonds = (0, bonds_1.computeIntraUnitBonds)(this);
-                cache.set(this.elements, bonds);
+                if ((_a = bonds.props) === null || _a === void 0 ? void 0 : _a.cacheable) {
+                    cache.set(this.elements, bonds);
+                }
             }
             this.props.bonds = bonds;
             return this.props.bonds;

package/lib/commonjs/mol-model-formats/shape/ply.d.ts

@@ -57,6 +57,7 @@ export declare const PlyShapeParams: {
             scale: any;
         }>[];
     }>>;
+    emissive: PD.Numeric;
     instanceGranularity: PD.BooleanParam;
     lod: PD.Vec3;
     cellSize: PD.Numeric;
@@ -107,6 +108,7 @@ export declare function shapeFromPly(source: PlyFile, params?: {
             scale: any;
         }>[];
     }>>;
+    emissive: PD.Numeric;
     instanceGranularity: PD.BooleanParam;
     lod: PD.Vec3;
     cellSize: PD.Numeric;