molstar 2.3.9 → 2.4.0

package/lib/commonjs/mol-io/reader/sdf/parser-v3-util.js

@@ -0,0 +1,91 @@
+"use strict";
+Object.defineProperty(exports, "__esModule", { value: true });
+exports.handleBondsV3 = exports.handleAtomsV3 = exports.handleCountsV3 = exports.isV3 = void 0;
+var db_1 = require("../../../mol-data/db");
+var tokenizer_1 = require("../common/text/tokenizer");
+var token_1 = require("../common/text/column/token");
+function isV3(versionLine) {
+    return versionLine.trim().endsWith('V3000');
+}
+exports.isV3 = isV3;
+function handleCountsV3(tokenizer) {
+    var atomCount = tokenizer_1.TokenBuilder.create(tokenizer.data, 1);
+    var bondCount = tokenizer_1.TokenBuilder.create(tokenizer.data, 1);
+    tokenizer_1.Tokenizer.eatLine(tokenizer); // BEGIN CTAB
+    skipSingleValue(tokenizer); // M
+    skipSingleValue(tokenizer); // V30
+    skipSingleValue(tokenizer); // COUNTS
+    addSingleValue(tokenizer, atomCount);
+    addSingleValue(tokenizer, bondCount);
+    tokenizer_1.Tokenizer.eatLine(tokenizer);
+    return {
+        atomCount: (0, token_1.TokenColumnProvider)(atomCount)(db_1.Column.Schema.int).value(0),
+        bondCount: (0, token_1.TokenColumnProvider)(bondCount)(db_1.Column.Schema.int).value(0)
+    };
+}
+exports.handleCountsV3 = handleCountsV3;
+function handleAtomsV3(tokenizer, atomCount) {
+    var x = tokenizer_1.TokenBuilder.create(tokenizer.data, atomCount * 2);
+    var y = tokenizer_1.TokenBuilder.create(tokenizer.data, atomCount * 2);
+    var z = tokenizer_1.TokenBuilder.create(tokenizer.data, atomCount * 2);
+    var type_symbol = tokenizer_1.TokenBuilder.create(tokenizer.data, atomCount * 2);
+    for (var i = 0; i < atomCount; ++i) {
+        tokenizer_1.Tokenizer.markLine(tokenizer);
+        skipSingleValue(tokenizer); // M
+        skipSingleValue(tokenizer); // V30
+        skipSingleValue(tokenizer); // Index
+        var position = tokenizer.position;
+        addSingleValue(tokenizer, type_symbol);
+        addSingleValue(tokenizer, x);
+        addSingleValue(tokenizer, y);
+        addSingleValue(tokenizer, z);
+        tokenizer.position = position;
+    }
+    tokenizer_1.Tokenizer.eatLine(tokenizer); // Previous Line
+    tokenizer_1.Tokenizer.eatLine(tokenizer); // END ATOM
+    return {
+        count: atomCount,
+        x: (0, token_1.TokenColumnProvider)(x)(db_1.Column.Schema.float),
+        y: (0, token_1.TokenColumnProvider)(y)(db_1.Column.Schema.float),
+        z: (0, token_1.TokenColumnProvider)(z)(db_1.Column.Schema.float),
+        type_symbol: (0, token_1.TokenColumnProvider)(type_symbol)(db_1.Column.Schema.str),
+    };
+}
+exports.handleAtomsV3 = handleAtomsV3;
+function handleBondsV3(tokenizer, bondCount) {
+    var atomIdxA = tokenizer_1.TokenBuilder.create(tokenizer.data, bondCount * 2);
+    var atomIdxB = tokenizer_1.TokenBuilder.create(tokenizer.data, bondCount * 2);
+    var order = tokenizer_1.TokenBuilder.create(tokenizer.data, bondCount * 2);
+    for (var i = 0; i < bondCount; ++i) {
+        tokenizer_1.Tokenizer.markLine(tokenizer);
+        skipSingleValue(tokenizer); // M
+        skipSingleValue(tokenizer); // V30
+        skipSingleValue(tokenizer); // Index
+        var position = tokenizer.position;
+        addSingleValue(tokenizer, order);
+        addSingleValue(tokenizer, atomIdxA);
+        addSingleValue(tokenizer, atomIdxB);
+        tokenizer.position = position;
+    }
+    tokenizer_1.Tokenizer.eatLine(tokenizer); // Previous Line
+    tokenizer_1.Tokenizer.eatLine(tokenizer); // END BOND
+    return {
+        count: bondCount,
+        atomIdxA: (0, token_1.TokenColumnProvider)(atomIdxA)(db_1.Column.Schema.float),
+        atomIdxB: (0, token_1.TokenColumnProvider)(atomIdxB)(db_1.Column.Schema.float),
+        order: (0, token_1.TokenColumnProvider)(order)(db_1.Column.Schema.float),
+    };
+}
+exports.handleBondsV3 = handleBondsV3;
+function skipSingleValue(tokenizer) {
+    tokenizer_1.Tokenizer.skipWhitespace(tokenizer);
+    tokenizer_1.Tokenizer.eatValue(tokenizer);
+}
+function addSingleValue(tokenizer, tokens) {
+    var valueStart = tokenizer.position;
+    tokenizer_1.Tokenizer.skipWhitespace(tokenizer);
+    tokenizer_1.Tokenizer.eatValue(tokenizer);
+    tokenizer_1.Tokenizer.trim(tokenizer, valueStart, tokenizer.position);
+    tokenizer_1.TokenBuilder.addUnchecked(tokens, tokenizer.tokenStart, tokenizer.tokenEnd);
+}
+//# sourceMappingURL=parser-v3-util.js.map

package/lib/commonjs/mol-io/reader/sdf/parser-v3-util.js.map

@@ -0,0 +1 @@
+{"version":3,"file":"parser-v3-util.js","sourceRoot":"","sources":["../../../../../src/mol-io/reader/sdf/parser-v3-util.ts"],"names":[],"mappings":";;;AAAA,2CAA8C;AAE9C,sDAA2E;AAC3E,qDAAiF;AAEjF,SAAgB,IAAI,CAChB,WAAmB;IAEnB,OAAO,WAAW,CAAC,IAAI,EAAE,CAAC,QAAQ,CAAC,OAAO,CAAC,CAAC;AAChD,CAAC;AAJD,oBAIC;AAED,SAAgB,cAAc,CAC1B,SAAoB;IAEpB,IAAM,SAAS,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,CAAC,CAAC;IACzD,IAAM,SAAS,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,CAAC,CAAC,CAAC;IAEzD,qBAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,aAAa;IAC3C,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,IAAI;IAChC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,MAAM;IAClC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,SAAS;IAErC,cAAc,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IACrC,cAAc,CAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IACrC,qBAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC;IAE7B,OAAO;QACH,SAAS,EAAE,IAAA,2BAAW,EAAC,SAAS,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC;QAC7D,SAAS,EAAE,IAAA,2BAAW,EAAC,SAAS,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,GAAG,CAAC,CAAC,KAAK,CAAC,CAAC,CAAC;KAChE,CAAC;AACN,CAAC;AAnBD,wCAmBC;AAED,SAAgB,aAAa,CACzB,SAAoB,EACpB,SAAiB;IAEjB,IAAM,CAAC,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IAC7D,IAAM,CAAC,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IAC7D,IAAM,CAAC,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IAC7D,IAAM,WAAW,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IAEvE,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,EAAE,CAAC,EAAE;QAChC,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;QAC9B,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,IAAI;QAChC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,MAAM;QAClC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,QAAQ;QAE5B,IAAA,QAAQ,GAAK,SAAS,SAAd,CAAe;QAC/B,cAAc,CAAC,SAAS,EAAE,WAAW,CAAC,CAAC;QACvC,cAAc,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QAC7B,cAAc,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QAC7B,cAAc,CAAC,SAAS,EAAE,CAAC,CAAC,CAAC;QAC7B,SAAS,CAAC,QAAQ,GAAG,QAAQ,CAAC;KACjC;IACD,qBAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,gBAAgB;IAC9C,qBAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,WAAW;IAEzC,OAAO;QACH,KAAK,EAAE,SAAS;QAChB,CAAC,EAAE,IAAA,2BAAW,EAAC,CAAC,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,KAAK,CAAC;QACtC,CAAC,EAAE,IAAA,2BAAW,EAAC,CAAC,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,KAAK,CAAC;QACtC,CAAC,EAAE,IAAA,2BAAW,EAAC,CAAC,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,KAAK,CAAC;QACtC,WAAW,EAAE,IAAA,2BAAW,EAAC,WAAW,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,GAAG,CAAC;KAC3D,CAAC;AACN,CAAC;AAhCD,sCAgCC;AAED,SAAgB,aAAa,CACzB,SAAoB,EACpB,SAAiB;IAEjB,IAAM,QAAQ,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IACpE,IAAM,QAAQ,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IACpE,IAAM,KAAK,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,SAAS,GAAG,CAAC,CAAC,CAAC;IAEjE,KAAK,IAAI,CAAC,GAAG,CAAC,EAAE,CAAC,GAAG,SAAS,EAAE,EAAE,CAAC,EAAE;QAChC,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;QAC9B,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,IAAI;QAChC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,MAAM;QAClC,eAAe,CAAC,SAAS,CAAC,CAAC,CAAC,QAAQ;QAE5B,IAAA,QAAQ,GAAK,SAAS,SAAd,CAAe;QAC/B,cAAc,CAAC,SAAS,EAAE,KAAK,CAAC,CAAC;QACjC,cAAc,CAAC,SAAS,EAAE,QAAQ,CAAC,CAAC;QACpC,cAAc,CAAC,SAAS,EAAE,QAAQ,CAAC,CAAC;QACpC,SAAS,CAAC,QAAQ,GAAG,QAAQ,CAAC;KACjC;IACD,qBAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,gBAAgB;IAC9C,qBAAS,CAAC,OAAO,CAAC,SAAS,CAAC,CAAC,CAAC,WAAW;IAEzC,OAAO;QACH,KAAK,EAAE,SAAS;QAChB,QAAQ,EAAE,IAAA,2BAAW,EAAC,QAAQ,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,KAAK,CAAC;QACpD,QAAQ,EAAE,IAAA,2BAAW,EAAC,QAAQ,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,KAAK,CAAC;QACpD,KAAK,EAAE,IAAA,2BAAW,EAAC,KAAK,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,KAAK,CAAC;KACjD,CAAC;AACN,CAAC;AA7BD,sCA6BC;AAED,SAAS,eAAe,CAAC,SAAoB;IACzC,qBAAS,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;IACpC,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;AAClC,CAAC;AAED,SAAS,cAAc,CAAC,SAAoB,EAAE,MAAc;IAChD,IAAU,UAAU,GAAK,SAAS,SAAd,CAAe;IAC3C,qBAAS,CAAC,cAAc,CAAC,SAAS,CAAC,CAAC;IACpC,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;IAC9B,qBAAS,CAAC,IAAI,CAAC,SAAS,EAAE,UAAU,EAAE,SAAS,CAAC,QAAQ,CAAC,CAAC;IAC1D,wBAAY,CAAC,YAAY,CAAC,MAAM,EAAE,SAAS,CAAC,UAAU,EAAE,SAAS,CAAC,QAAQ,CAAC,CAAC;AAChF,CAAC"}

package/lib/commonjs/mol-io/reader/sdf/parser.d.ts

@@ -8,7 +8,7 @@ import { Column } from '../../../mol-data/db';
 import { MolFile } from '../mol/parser';
 import { Task } from '../../../mol-task';
 import { ReaderResult as Result } from '../result';
-/** http://c4.cabrillo.edu/404/ctfile.pdf - page 41 */
+/** http://c4.cabrillo.edu/404/ctfile.pdf - page 41 & 79 */
 export interface SdfFileCompound {
     readonly molFile: MolFile;
     readonly dataItems: {

package/lib/commonjs/mol-io/reader/sdf/parser.js

@@ -14,6 +14,7 @@ var mol_task_1 = require("../../../mol-task");
 var result_1 = require("../result");
 var tokenizer_1 = require("../common/text/tokenizer");
 var token_1 = require("../common/text/column/token");
+var parser_v3_util_1 = require("./parser-v3-util");
 var delimiter = '$$$$';
 function handleDataItems(tokenizer) {
     var dataHeader = tokenizer_1.TokenBuilder.create(tokenizer.data, 32);
@@ -49,12 +50,19 @@ function handleDataItems(tokenizer) {
         data: (0, token_1.TokenColumnProvider)(data)(db_1.Column.Schema.str)
     };
 }
+function handleCountsV2(countsAndVersion) {
+    return {
+        atomCount: +countsAndVersion.substr(0, 3),
+        bondCount: +countsAndVersion.substr(3, 3)
+    };
+}
 function handleMolFile(tokenizer) {
     var title = tokenizer_1.Tokenizer.readLine(tokenizer).trim();
     var program = tokenizer_1.Tokenizer.readLine(tokenizer).trim();
     var comment = tokenizer_1.Tokenizer.readLine(tokenizer).trim();
-    var counts = tokenizer_1.Tokenizer.readLine(tokenizer);
-    var atomCount = +counts.substr(0, 3), bondCount = +counts.substr(3, 3);
+    var countsAndVersion = tokenizer_1.Tokenizer.readLine(tokenizer);
+    var molIsV3 = (0, parser_v3_util_1.isV3)(countsAndVersion);
+    var _a = molIsV3 ? (0, parser_v3_util_1.handleCountsV3)(tokenizer) : handleCountsV2(countsAndVersion), atomCount = _a.atomCount, bondCount = _a.bondCount;
     if (Number.isNaN(atomCount) || Number.isNaN(bondCount)) {
         // try to skip to next molecule
         while (tokenizer.position < tokenizer.length) {
@@ -64,8 +72,8 @@ function handleMolFile(tokenizer) {
         }
         return;
     }
-    var atoms = (0, parser_1.handleAtoms)(tokenizer, atomCount);
-    var bonds = (0, parser_1.handleBonds)(tokenizer, bondCount);
+    var atoms = molIsV3 ? (0, parser_v3_util_1.handleAtomsV3)(tokenizer, atomCount) : (0, parser_1.handleAtoms)(tokenizer, atomCount);
+    var bonds = molIsV3 ? (0, parser_v3_util_1.handleBondsV3)(tokenizer, bondCount) : (0, parser_1.handleBonds)(tokenizer, bondCount);
     var dataItems = handleDataItems(tokenizer);
     return {
         molFile: { title: title, program: program, comment: comment, atoms: atoms, bonds: bonds },

package/lib/commonjs/mol-io/reader/sdf/parser.js.map

@@ -1 +1 @@
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+{"version":3,"file":"parser.js","sourceRoot":"","sources":["../../../../../src/mol-io/reader/sdf/parser.ts"],"names":[],"mappings":";AAAA;;;;;GAKG;;;;AAEH,2CAA8C;AAC9C,wCAAkE;AAClE,8CAAyC;AACzC,oCAAmD;AACnD,sDAAmE;AACnE,qDAAiF;AACjF,mDAAsF;AAiBtF,IAAM,SAAS,GAAG,MAAM,CAAC;AACzB,SAAS,eAAe,CAAC,SAAoB;IACzC,IAAM,UAAU,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC;IAC3D,IAAM,IAAI,GAAG,wBAAY,CAAC,MAAM,CAAC,SAAS,CAAC,IAAI,EAAE,EAAE,CAAC,CAAC;IAErD,OAAO,SAAS,CAAC,QAAQ,GAAG,SAAS,CAAC,MAAM,EAAE;QAC1C,IAAM,IAAI,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;QAC3C,IAAI,IAAI,CAAC,UAAU,CAAC,SAAS,CAAC;YAAE,MAAM;QACtC,IAAI,CAAC,IAAI;YAAE,SAAS;QAEpB,IAAI,IAAI,CAAC,UAAU,CAAC,IAAI,CAAC,EAAE;YACvB,wBAAY,CAAC,GAAG,CAAC,UAAU,EAAE,SAAS,CAAC,UAAU,GAAG,CAAC,EAAE,SAAS,CAAC,QAAQ,CAAC,CAAC;YAE3E,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;YAC9B,IAAM,KAAK,GAAG,SAAS,CAAC,UAAU,CAAC;YACnC,IAAI,GAAG,GAAG,SAAS,CAAC,QAAQ,CAAC;YAC7B,IAAI,KAAK,GAAG,KAAK,CAAC;YAClB,OAAO,SAAS,CAAC,QAAQ,GAAG,SAAS,CAAC,MAAM,EAAE;gBAC1C,IAAM,KAAK,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;gBAC5C,IAAI,CAAC,KAAK,IAAI,KAAK,CAAC,UAAU,CAAC,SAAS,CAAC,IAAI,KAAK,CAAC,UAAU,CAAC,IAAI,CAAC,EAAE;oBACjE,wBAAY,CAAC,GAAG,CAAC,IAAI,EAAE,KAAK,EAAE,GAAG,CAAC,CAAC;oBACnC,KAAK,GAAG,IAAI,CAAC;oBACb,MAAM;iBACT;gBACD,GAAG,GAAG,SAAS,CAAC,QAAQ,CAAC;aAC5B;YAED,IAAI,CAAC,KAAK,EAAE;gBACR,wBAAY,CAAC,GAAG,CAAC,IAAI,EAAE,KAAK,EAAE,GAAG,CAAC,CAAC;aACtC;SACJ;KACJ;IAED,OAAO;QACH,UAAU,EAAE,IAAA,2BAAW,EAAC,UAAU,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,GAAG,CAAC;QACtD,IAAI,EAAE,IAAA,2BAAW,EAAC,IAAI,CAAC,CAAC,WAAM,CAAC,MAAM,CAAC,GAAG,CAAC;KAC7C,CAAC;AACN,CAAC;AAED,SAAS,cAAc,CAAC,gBAAwB;IAC5C,OAAO;QACH,SAAS,EAAE,CAAC,gBAAgB,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC;QACzC,SAAS,EAAE,CAAC,gBAAgB,CAAC,MAAM,CAAC,CAAC,EAAE,CAAC,CAAC;KAC5C,CAAC;AACN,CAAC;AAED,SAAS,aAAa,CAAC,SAAoB;IACvC,IAAM,KAAK,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC,IAAI,EAAE,CAAC;IACnD,IAAM,OAAO,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC,IAAI,EAAE,CAAC;IACrD,IAAM,OAAO,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC,IAAI,EAAE,CAAC;IAErD,IAAM,gBAAgB,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;IACvD,IAAM,OAAO,GAAG,IAAA,qBAAI,EAAC,gBAAgB,CAAC,CAAC;IAEjC,IAAA,KAA2B,OAAO,CAAC,CAAC,CAAC,IAAA,+BAAc,EAAC,SAAS,CAAC,CAAC,CAAC,CAAC,cAAc,CAAC,gBAAgB,CAAC,EAA/F,SAAS,eAAA,EAAE,SAAS,eAA2E,CAAC;IAExG,IAAI,MAAM,CAAC,KAAK,CAAC,SAAS,CAAC,IAAI,MAAM,CAAC,KAAK,CAAC,SAAS,CAAC,EAAE;QACpD,+BAA+B;QAC/B,OAAO,SAAS,CAAC,QAAQ,GAAG,SAAS,CAAC,MAAM,EAAE;YAC1C,IAAM,IAAI,GAAG,qBAAS,CAAC,QAAQ,CAAC,SAAS,CAAC,CAAC;YAC3C,IAAI,IAAI,CAAC,UAAU,CAAC,SAAS,CAAC;gBAAE,MAAM;SACzC;QACD,OAAO;KACV;IAED,IAAM,KAAK,GAAG,OAAO,CAAC,CAAC,CAAC,IAAA,8BAAa,EAAC,SAAS,EAAE,SAAS,CAAC,CAAC,CAAC,CAAC,IAAA,oBAAW,EAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAChG,IAAM,KAAK,GAAG,OAAO,CAAC,CAAC,CAAC,IAAA,8BAAa,EAAC,SAAS,EAAE,SAAS,CAAC,CAAC,CAAC,CAAC,IAAA,oBAAW,EAAC,SAAS,EAAE,SAAS,CAAC,CAAC;IAChG,IAAM,SAAS,GAAG,eAAe,CAAC,SAAS,CAAC,CAAC;IAE7C,OAAO;QACH,OAAO,EAAE,EAAE,KAAK,OAAA,EAAE,OAAO,SAAA,EAAE,OAAO,SAAA,EAAE,KAAK,OAAA,EAAE,KAAK,OAAA,EAAE;QAClD,SAAS,WAAA;KACZ,CAAC;AACN,CAAC;AAED,SAAS,aAAa,CAAC,IAAY;IAC/B,IAAM,SAAS,GAAG,IAAA,qBAAS,EAAC,IAAI,CAAC,CAAC;IAElC,IAAM,SAAS,GAAyB,EAAE,CAAC;IAC3C,OAAO,SAAS,CAAC,QAAQ,GAAG,SAAS,CAAC,MAAM,EAAE;QAC1C,IAAM,CAAC,GAAG,aAAa,CAAC,SAAS,CAAC,CAAC;QACnC,IAAI,CAAC;YAAE,SAAS,CAAC,IAAI,CAAC,CAAC,CAAC,CAAC;KAC5B;IAED,OAAO,qBAAM,CAAC,OAAO,CAAC,EAAE,SAAS,WAAA,EAAE,CAAC,CAAC;AACzC,CAAC;AAED,SAAgB,QAAQ,CAAC,IAAY;IAArC,iBAIC;IAHG,OAAO,eAAI,CAAC,MAAM,CAAkB,WAAW,EAAE;;YAC7C,sBAAO,aAAa,CAAC,IAAI,CAAC,EAAC;;SAC9B,CAAC,CAAC;AACP,CAAC;AAJD,4BAIC"}

package/lib/commonjs/mol-model/loci.d.ts

@@ -54,56 +54,56 @@ declare namespace Loci {
     export function getPrincipalAxes(loci: Loci): PrincipalAxes | undefined;
     const Granularity: {
         element: (loci: Loci) => Loci;
-        residue: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
-            kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        residue: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        chain: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        chain: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        entity: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        entity: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        model: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        model: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        operator: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        operator: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        structure: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        structure: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | Volume.Loci;
-        elementInstances: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        elementInstances: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        residueInstances: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        residueInstances: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
-        chainInstances: (loci: Loci) => Volume.Isosurface.Loci | Volume.Cell.Loci | {
+        } | {
             kind: "empty-loci";
-        } | StructureElement.Loci | Structure.Loci | Bond.Loci | {
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
+        chainInstances: (loci: Loci) => StructureElement.Loci | Structure.Loci | Bond.Loci | {
             kind: "every-loci";
-        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci;
+        } | {
+            kind: "empty-loci";
+        } | DataLoci<unknown, unknown> | Shape.Loci | ShapeGroup.Loci | Volume.Loci | Volume.Isosurface.Loci | Volume.Cell.Loci;
     };
     export type Granularity = keyof typeof Granularity;
-    export const GranularityOptions: ["model" | "structure" | "residue" | "entity" | "chain" | "element" | "operator" | "elementInstances" | "residueInstances" | "chainInstances", string][];
+    export const GranularityOptions: ["residue" | "entity" | "model" | "structure" | "chain" | "element" | "operator" | "elementInstances" | "residueInstances" | "chainInstances", string][];
     /** Exclude `Instances` granularity kinds */
-    export function simpleGranularity(granularity: Granularity): "model" | "structure" | "residue" | "entity" | "chain" | "element" | "operator" | "elementInstances" | "residueInstances" | "chainInstances";
+    export function simpleGranularity(granularity: Granularity): "residue" | "entity" | "model" | "structure" | "chain" | "element" | "operator" | "elementInstances" | "residueInstances" | "chainInstances";
     export function applyGranularity(loci: Loci, granularity: Granularity): Loci;
     /**
      * Converts structure related loci to StructureElement.Loci and applies

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

@@ -38,7 +38,7 @@ export declare namespace Shape {
     function getTheme(shape: Shape): Theme;
     function groupIterator(shape: Shape): LocationIterator;
     function createTransform(transforms: Mat4[], transformData?: TransformData): TransformData;
-    function createRenderObject<G extends Geometry>(shape: Shape<G>, props: PD.Values<Geometry.Params<G>>): import("../../mol-gl/render-object").GraphicsRenderObject<"text" | "mesh" | "points" | "spheres" | "cylinders" | "lines" | "direct-volume" | "image" | "texture-mesh">;
+    function createRenderObject<G extends Geometry>(shape: Shape<G>, props: PD.Values<Geometry.Params<G>>): import("../../mol-gl/render-object").GraphicsRenderObject<"text" | "spheres" | "mesh" | "points" | "cylinders" | "lines" | "direct-volume" | "image" | "texture-mesh">;
     interface Loci {
         readonly kind: 'shape-loci';
         readonly shape: Shape;

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

@@ -1,5 +1,5 @@
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2021 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>
@@ -68,7 +68,7 @@ declare const StructureProperties: {
         id: StructureElement.Property<number>;
         chainGroupId: StructureElement.Property<number>;
         multiChain: StructureElement.Property<boolean>;
-        object_primitive: StructureElement.Property<"sphere" | "atomistic" | "gaussian">;
+        object_primitive: StructureElement.Property<"atomistic" | "sphere" | "gaussian">;
         operator_name: StructureElement.Property<string>;
         model_index: StructureElement.Property<number>;
         model_label: StructureElement.Property<string>;

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

@@ -1,6 +1,6 @@
 "use strict";
 /**
- * Copyright (c) 2017-2020 mol* contributors, licensed under MIT, See LICENSE file for more info.
+ * Copyright (c) 2017-2021 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>
@@ -86,18 +86,18 @@ var residue = {
     hasMicroheterogeneity: p(hasMicroheterogeneity),
     microheterogeneityCompIds: p(microheterogeneityCompIds),
     secondary_structure_type: p(function (l) {
-        var _a, _b;
+        var _a;
         if (!unit_1.Unit.isAtomic(l.unit))
             notAtomic();
         var secStruc = (_a = secondary_structure_1.SecondaryStructureProvider.get(l.structure).value) === null || _a === void 0 ? void 0 : _a.get(l.unit.invariantId);
-        return (_b = secStruc === null || secStruc === void 0 ? void 0 : secStruc.type[l.unit.residueIndex[l.element]]) !== null && _b !== void 0 ? _b : 536870912 /* NA */;
+        return secStruc ? secStruc.type[secStruc.getIndex(l.unit.residueIndex[l.element])] : 536870912 /* NA */;
     }),
     secondary_structure_key: p(function (l) {
-        var _a, _b;
+        var _a;
         if (!unit_1.Unit.isAtomic(l.unit))
             notAtomic();
         var secStruc = (_a = secondary_structure_1.SecondaryStructureProvider.get(l.structure).value) === null || _a === void 0 ? void 0 : _a.get(l.unit.invariantId);
-        return (_b = secStruc === null || secStruc === void 0 ? void 0 : secStruc.key[l.unit.residueIndex[l.element]]) !== null && _b !== void 0 ? _b : -1;
+        return secStruc ? secStruc.key[secStruc.getIndex(l.unit.residueIndex[l.element])] : -1;
     }),
     chem_comp_type: p(function (l) { return !unit_1.Unit.isAtomic(l.unit) ? notAtomic() : l.unit.model.properties.chemicalComponentMap.get(compId(l)).type; }),
 };

package/lib/commonjs/mol-model/structure/structure/properties.js.map

@@ -1 +1 @@
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package/lib/commonjs/mol-model-formats/shape/ply.d.ts

@@ -17,14 +17,14 @@ export declare const PlyShapeParams: {
         red: string;
         green: string;
         blue: string;
-    }>, "material"> | PD.NamedParams<PD.Normalize<{
+    }>, "vertex"> | PD.NamedParams<PD.Normalize<{
         red: string;
         green: string;
         blue: string;
-    }>, "vertex">>;
-    grouping: PD.Mapped<PD.NamedParams<PD.Normalize<{
+    }>, "material">>;
+    grouping: PD.Mapped<PD.NamedParams<PD.Normalize<unknown>, "none"> | PD.NamedParams<PD.Normalize<{
         group: string;
-    }>, "vertex"> | PD.NamedParams<PD.Normalize<unknown>, "none">>;
+    }>, "vertex">>;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
     flatShaded: PD.BooleanParam;
@@ -41,14 +41,14 @@ export declare function shapeFromPly(source: PlyFile, params?: {}): Task<ShapePr
         red: string;
         green: string;
         blue: string;
-    }>, "material"> | PD.NamedParams<PD.Normalize<{
+    }>, "vertex"> | PD.NamedParams<PD.Normalize<{
         red: string;
         green: string;
         blue: string;
-    }>, "vertex">>;
-    grouping: PD.Mapped<PD.NamedParams<PD.Normalize<{
+    }>, "material">>;
+    grouping: PD.Mapped<PD.NamedParams<PD.Normalize<unknown>, "none"> | PD.NamedParams<PD.Normalize<{
         group: string;
-    }>, "vertex"> | PD.NamedParams<PD.Normalize<unknown>, "none">>;
+    }>, "vertex">>;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
     flatShaded: PD.BooleanParam;

package/lib/commonjs/mol-model-formats/structure/basic/schema.d.ts

@@ -69,8 +69,8 @@ export declare const BasicSchema: {
     };
     entity_poly: {
         entity_id: import("../../../mol-data/db/column").Column.Schema.Str;
-        nstd_linkage: import("../../../mol-data/db/column").Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
-        nstd_monomer: import("../../../mol-data/db/column").Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
+        nstd_linkage: import("../../../mol-data/db/column").Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
+        nstd_monomer: import("../../../mol-data/db/column").Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
         type: import("../../../mol-data/db/column").Column.Schema.Aliased<"other" | "polypeptide(D)" | "polypeptide(L)" | "polydeoxyribonucleotide" | "polyribonucleotide" | "polydeoxyribonucleotide/polyribonucleotide hybrid" | "cyclic-pseudo-peptide" | "peptide nucleic acid">;
         pdbx_strand_id: import("../../../mol-data/db/column").Column.Schema.List<string>;
         pdbx_seq_one_letter_code: import("../../../mol-data/db/column").Column.Schema.Str;
@@ -79,7 +79,7 @@ export declare const BasicSchema: {
     };
     entity_poly_seq: {
         entity_id: import("../../../mol-data/db/column").Column.Schema.Str;
-        hetero: import("../../../mol-data/db/column").Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
+        hetero: import("../../../mol-data/db/column").Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
         mon_id: import("../../../mol-data/db/column").Column.Schema.Str;
         num: import("../../../mol-data/db/column").Column.Schema.Int;
     };
@@ -92,7 +92,7 @@ export declare const BasicSchema: {
         formula: import("../../../mol-data/db/column").Column.Schema.Str;
         formula_weight: import("../../../mol-data/db/column").Column.Schema.Float;
         id: import("../../../mol-data/db/column").Column.Schema.Str;
-        mon_nstd_flag: import("../../../mol-data/db/column").Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
+        mon_nstd_flag: import("../../../mol-data/db/column").Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
         name: import("../../../mol-data/db/column").Column.Schema.Str;
         pdbx_synonyms: import("../../../mol-data/db/column").Column.Schema.List<string>;
     };
@@ -156,7 +156,7 @@ export declare const BasicSchema: {
     pdbx_unobs_or_zero_occ_residues: {
         id: import("../../../mol-data/db/column").Column.Schema.Int;
         polymer_flag: import("../../../mol-data/db/column").Column.Schema.Aliased<"N" | "Y">;
-        occupancy_flag: import("../../../mol-data/db/column").Column.Schema.Aliased<"0" | "1">;
+        occupancy_flag: import("../../../mol-data/db/column").Column.Schema.Aliased<"1" | "0">;
         PDB_model_num: import("../../../mol-data/db/column").Column.Schema.Int;
         auth_asym_id: import("../../../mol-data/db/column").Column.Schema.Str;
         auth_comp_id: import("../../../mol-data/db/column").Column.Schema.Str;

package/lib/commonjs/mol-model-formats/structure/common/component.d.ts

@@ -23,25 +23,25 @@ export declare class ComponentBuilder {
         formula: Column.Schema.Str;
         formula_weight: Column.Schema.Float;
         id: Column.Schema.Str;
-        mon_nstd_flag: Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
+        mon_nstd_flag: Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
         name: Column.Schema.Str;
         pdbx_synonyms: Column.Schema.List<string>;
-    }, "name" | "type" | "id">> | undefined;
+    }, "id" | "name" | "type">> | undefined;
     add(compId: string, index: number): Table.Row<Pick<{
         type: Column.Schema.Aliased<"D-peptide linking" | "L-peptide linking" | "D-peptide NH3 amino terminus" | "L-peptide NH3 amino terminus" | "D-peptide COOH carboxy terminus" | "L-peptide COOH carboxy terminus" | "DNA linking" | "RNA linking" | "L-RNA linking" | "L-DNA linking" | "DNA OH 5 prime terminus" | "RNA OH 5 prime terminus" | "DNA OH 3 prime terminus" | "RNA OH 3 prime terminus" | "D-saccharide, beta linking" | "D-saccharide, alpha linking" | "L-saccharide, beta linking" | "L-saccharide, alpha linking" | "L-saccharide" | "D-saccharide" | "saccharide" | "non-polymer" | "peptide linking" | "peptide-like" | "L-gamma-peptide, C-delta linking" | "D-gamma-peptide, C-delta linking" | "L-beta-peptide, C-gamma linking" | "D-beta-peptide, C-gamma linking" | "other" | "Ion" | "Lipid">;
         formula: Column.Schema.Str;
         formula_weight: Column.Schema.Float;
         id: Column.Schema.Str;
-        mon_nstd_flag: Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
+        mon_nstd_flag: Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
         name: Column.Schema.Str;
         pdbx_synonyms: Column.Schema.List<string>;
-    }, "name" | "type" | "id">>;
+    }, "id" | "name" | "type">>;
     getChemCompTable(): Table<{
         type: Column.Schema.Aliased<"D-peptide linking" | "L-peptide linking" | "D-peptide NH3 amino terminus" | "L-peptide NH3 amino terminus" | "D-peptide COOH carboxy terminus" | "L-peptide COOH carboxy terminus" | "DNA linking" | "RNA linking" | "L-RNA linking" | "L-DNA linking" | "DNA OH 5 prime terminus" | "RNA OH 5 prime terminus" | "DNA OH 3 prime terminus" | "RNA OH 3 prime terminus" | "D-saccharide, beta linking" | "D-saccharide, alpha linking" | "L-saccharide, beta linking" | "L-saccharide, alpha linking" | "L-saccharide" | "D-saccharide" | "saccharide" | "non-polymer" | "peptide linking" | "peptide-like" | "L-gamma-peptide, C-delta linking" | "D-gamma-peptide, C-delta linking" | "L-beta-peptide, C-gamma linking" | "D-beta-peptide, C-gamma linking" | "other" | "Ion" | "Lipid">;
         formula: Column.Schema.Str;
         formula_weight: Column.Schema.Float;
         id: Column.Schema.Str;
-        mon_nstd_flag: Column.Schema.Aliased<"y" | "no" | "n" | "yes">;
+        mon_nstd_flag: Column.Schema.Aliased<"no" | "n" | "yes" | "y">;
         name: Column.Schema.Str;
         pdbx_synonyms: Column.Schema.List<string>;
     }>;

package/lib/commonjs/mol-model-props/computed/representations/interactions-inter-unit-cylinder.d.ts

@@ -19,7 +19,7 @@ export declare const InteractionsInterUnitParams: {
     dashCap: PD.BooleanParam;
     stubCap: PD.BooleanParam;
     radialSegments: PD.Numeric;
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
     flatShaded: PD.BooleanParam;

package/lib/commonjs/mol-model-props/computed/representations/interactions-intra-unit-cylinder.d.ts

@@ -19,7 +19,7 @@ export declare const InteractionsIntraUnitParams: {
     dashCap: PD.BooleanParam;
     stubCap: PD.BooleanParam;
     radialSegments: PD.Numeric;
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
     flatShaded: PD.BooleanParam;

package/lib/commonjs/mol-model-props/computed/representations/interactions.d.ts

@@ -9,7 +9,7 @@ import { ThemeRegistryContext } from '../../../mol-theme/theme';
 import { Structure } from '../../../mol-model/structure';
 import { StructureRepresentation, StructureRepresentationProvider } from '../../../mol-repr/structure/representation';
 export declare const InteractionsParams: {
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     sizeFactor: PD.Numeric;
     visuals: PD.MultiSelect<"intra-unit" | "inter-unit">;
     dashCount: PD.Numeric;
@@ -34,7 +34,7 @@ export declare const InteractionsParams: {
 };
 export declare type InteractionsParams = typeof InteractionsParams;
 export declare function getInteractionParams(ctx: ThemeRegistryContext, structure: Structure): {
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     sizeFactor: PD.Numeric;
     visuals: PD.MultiSelect<"intra-unit" | "inter-unit">;
     dashCount: PD.Numeric;
@@ -60,7 +60,7 @@ export declare function getInteractionParams(ctx: ThemeRegistryContext, structur
 export declare type InteractionRepresentation = StructureRepresentation<InteractionsParams>;
 export declare function InteractionRepresentation(ctx: RepresentationContext, getParams: RepresentationParamsGetter<Structure, InteractionsParams>): InteractionRepresentation;
 export declare const InteractionsRepresentationProvider: StructureRepresentationProvider<{
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     sizeFactor: PD.Numeric;
     visuals: PD.MultiSelect<"intra-unit" | "inter-unit">;
     dashCount: PD.Numeric;

package/lib/commonjs/mol-model-props/integrative/cross-link-restraint/representation.d.ts

@@ -23,7 +23,7 @@ export declare const CrossLinkRestraintCylinderParams: {
     dashCap: PD.BooleanParam;
     stubCap: PD.BooleanParam;
     radialSegments: PD.Numeric;
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     includeParent: PD.BooleanParam;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
@@ -48,7 +48,7 @@ export declare const CrossLinkRestraintParams: {
     dashCap: PD.BooleanParam;
     stubCap: PD.BooleanParam;
     radialSegments: PD.Numeric;
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     includeParent: PD.BooleanParam;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
@@ -72,7 +72,7 @@ export declare function getCrossLinkRestraintParams(ctx: ThemeRegistryContext, s
     dashCap: PD.BooleanParam;
     stubCap: PD.BooleanParam;
     radialSegments: PD.Numeric;
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     includeParent: PD.BooleanParam;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;
@@ -97,7 +97,7 @@ export declare const CrossLinkRestraintRepresentationProvider: StructureRepresen
     dashCap: PD.BooleanParam;
     stubCap: PD.BooleanParam;
     radialSegments: PD.Numeric;
-    unitKinds: PD.MultiSelect<"spheres" | "atomic" | "gaussians">;
+    unitKinds: PD.MultiSelect<"atomic" | "spheres" | "gaussians">;
     includeParent: PD.BooleanParam;
     doubleSided: PD.BooleanParam;
     flipSided: PD.BooleanParam;