@molcrafts/molrs 0.0.16 → 0.1.0

package/molrs.d.ts

@@ -3786,6 +3786,24 @@ export class XYZReader {
     read(step: number): Frame | undefined;
 }
 
+/**
+ * Covalent radius (in angstrom) for an element symbol.
+ *
+ * Case-insensitive lookup against the built-in periodic table. Returns
+ * `null` (`undefined` in JS) for an unrecognised symbol. This is the
+ * single source of truth for covalent radii — downstream code (e.g. bond
+ * perception) should call this rather than carrying its own table.
+ *
+ * # Example (JavaScript)
+ *
+ * ```js
+ * covalentRadius("C");  // 0.76
+ * covalentRadius("h");  // 0.31 (case-insensitive)
+ * covalentRadius("Xx"); // undefined
+ * ```
+ */
+export function covalentRadius(symbol: string): number | undefined;
+
 /**
  * Generate 3D coordinates for a molecular [`Frame`].
  *

package/molrs.js

@@ -5,5 +5,5 @@ import { __wbg_set_wasm } from "./molrs_bg.js";
 __wbg_set_wasm(wasm);
 wasm.__wbindgen_start();
 export {
-    Block, Box, CHGCARReader, CIFReader, CenterOfMass, CenterOfMassResult, Cluster, ClusterCenters, ClusterResult, CubeReader, DCDReader, Frame, FrameIndexEntry, GyrationTensor, InertiaTensor, LAMMPSReader, LAMMPSTrajReader, LinkedCell, MSD, MSDResult, MolRecReader, NeighborList, PDBReader, RDF, RDFResult, RadiusOfGyration, SDFReader, SmilesIR, Topology, TopologyRingInfo, WasmArray, WasmKMeans, WasmLammpsDataStream, WasmLammpsDumpStream, WasmPca2, WasmPcaResult, WasmPdbStream, WasmSdfStream, WasmXyzStream, XYZReader, generate3D, parseSMILES, start, wasmMemory, writeFrame
+    Block, Box, CHGCARReader, CIFReader, CenterOfMass, CenterOfMassResult, Cluster, ClusterCenters, ClusterResult, CubeReader, DCDReader, Frame, FrameIndexEntry, GyrationTensor, InertiaTensor, LAMMPSReader, LAMMPSTrajReader, LinkedCell, MSD, MSDResult, MolRecReader, NeighborList, PDBReader, RDF, RDFResult, RadiusOfGyration, SDFReader, SmilesIR, Topology, TopologyRingInfo, WasmArray, WasmKMeans, WasmLammpsDataStream, WasmLammpsDumpStream, WasmPca2, WasmPcaResult, WasmPdbStream, WasmSdfStream, WasmXyzStream, XYZReader, covalentRadius, generate3D, parseSMILES, start, wasmMemory, writeFrame
 } from "./molrs_bg.js";

package/molrs_bg.js

@@ -6357,6 +6357,31 @@ export class XYZReader {
 }
 if (Symbol.dispose) XYZReader.prototype[Symbol.dispose] = XYZReader.prototype.free;
 
+/**
+ * Covalent radius (in angstrom) for an element symbol.
+ *
+ * Case-insensitive lookup against the built-in periodic table. Returns
+ * `null` (`undefined` in JS) for an unrecognised symbol. This is the
+ * single source of truth for covalent radii — downstream code (e.g. bond
+ * perception) should call this rather than carrying its own table.
+ *
+ * # Example (JavaScript)
+ *
+ * ```js
+ * covalentRadius("C");  // 0.76
+ * covalentRadius("h");  // 0.31 (case-insensitive)
+ * covalentRadius("Xx"); // undefined
+ * ```
+ * @param {string} symbol
+ * @returns {number | undefined}
+ */
+export function covalentRadius(symbol) {
+    const ptr0 = passStringToWasm0(symbol, wasm.__wbindgen_malloc_command_export, wasm.__wbindgen_realloc_command_export);
+    const len0 = WASM_VECTOR_LEN;
+    const ret = wasm.covalentRadius(ptr0, len0);
+    return ret[0] === 0 ? undefined : ret[1];
+}
+
 /**
  * Generate 3D coordinates for a molecular [`Frame`].
  *
@@ -6549,18 +6574,18 @@ export function writeFrame(frame, format) {
         wasm.__wbindgen_free_command_export(deferred3_0, deferred3_1, 1);
     }
 }
-export function __wbg___wbindgen_debug_string_edece8177ad01481(arg0, arg1) {
+export function __wbg___wbindgen_debug_string_8a447059637473e2(arg0, arg1) {
     const ret = debugString(arg1);
     const ptr1 = passStringToWasm0(ret, wasm.__wbindgen_malloc_command_export, wasm.__wbindgen_realloc_command_export);
     const len1 = WASM_VECTOR_LEN;
     getDataViewMemory0().setInt32(arg0 + 4 * 1, len1, true);
     getDataViewMemory0().setInt32(arg0 + 4 * 0, ptr1, true);
 }
-export function __wbg___wbindgen_memory_9544558992fc5400() {
+export function __wbg___wbindgen_memory_9751d9a3017e7c25() {
     const ret = wasm.memory;
     return ret;
 }
-export function __wbg___wbindgen_string_get_d109740c0d18f4d7(arg0, arg1) {
+export function __wbg___wbindgen_string_get_71bb4348194e31f0(arg0, arg1) {
     const obj = arg1;
     const ret = typeof(obj) === 'string' ? obj : undefined;
     var ptr1 = isLikeNone(ret) ? 0 : passStringToWasm0(ret, wasm.__wbindgen_malloc_command_export, wasm.__wbindgen_realloc_command_export);
@@ -6568,10 +6593,10 @@ export function __wbg___wbindgen_string_get_d109740c0d18f4d7(arg0, arg1) {
     getDataViewMemory0().setInt32(arg0 + 4 * 1, len1, true);
     getDataViewMemory0().setInt32(arg0 + 4 * 0, ptr1, true);
 }
-export function __wbg___wbindgen_throw_9c31b086c2b26051(arg0, arg1) {
+export function __wbg___wbindgen_throw_ea4887a5f8f9a9db(arg0, arg1) {
     throw new Error(getStringFromWasm0(arg0, arg1));
 }
-export function __wbg_done_54b8da57023b7ed2(arg0) {
+export function __wbg_done_b62d4a7d2286852a(arg0) {
     const ret = arg0.done;
     return ret;
 }
@@ -6590,38 +6615,38 @@ export function __wbg_frameindexentry_new(arg0) {
     const ret = FrameIndexEntry.__wrap(arg0);
     return ret;
 }
-export function __wbg_getRandomValues_3f44b700395062e5() { return handleError(function (arg0, arg1) {
+export function __wbg_getRandomValues_76dfc69825c9c552() { return handleError(function (arg0, arg1) {
     globalThis.crypto.getRandomValues(getArrayU8FromWasm0(arg0, arg1));
 }, arguments); }
-export function __wbg_get_9573a5d891e60573(arg0, arg1) {
+export function __wbg_get_f6f94ffcaf26eed1(arg0, arg1) {
     const ret = arg0.get(arg1);
     return ret;
 }
-export function __wbg_get_unchecked_1dfe6d05ad91d9b7(arg0, arg1) {
+export function __wbg_get_unchecked_54a4374c38e08460(arg0, arg1) {
     const ret = arg0[arg1 >>> 0];
     return ret;
 }
-export function __wbg_keys_3905d699258a1ee0(arg0) {
+export function __wbg_keys_8c9f7da46ee76e8d(arg0) {
     const ret = arg0.keys();
     return ret;
 }
-export function __wbg_length_2591a0f4f659a55c(arg0) {
+export function __wbg_length_4875795b8939c6b6(arg0) {
     const ret = arg0.length;
     return ret;
 }
-export function __wbg_length_3a1b902b6cde9e2c(arg0) {
+export function __wbg_length_589238bdcf171f0e(arg0) {
     const ret = arg0.length;
     return ret;
 }
-export function __wbg_length_56fcd3e2b7e0299d(arg0) {
+export function __wbg_length_750ab89c52b42479(arg0) {
     const ret = arg0.length;
     return ret;
 }
-export function __wbg_length_911750a64e2f4f88(arg0) {
+export function __wbg_length_bf9e65fd7019a3f2(arg0) {
     const ret = arg0.length;
     return ret;
 }
-export function __wbg_length_c7ce929623e7a230(arg0) {
+export function __wbg_length_c6054974c0a6cdb9(arg0) {
     const ret = arg0.length;
     return ret;
 }
@@ -6633,74 +6658,74 @@ export function __wbg_new_227d7c05414eb861() {
     const ret = new Error();
     return ret;
 }
-export function __wbg_new_310879b66b6e95e1() {
+export function __wbg_new_36e147a8ced3c6e0() {
     const ret = new Array();
     return ret;
 }
-export function __wbg_new_7ddec6de44ff8f5d(arg0) {
+export function __wbg_new_81880fb5002cb255(arg0) {
     const ret = new Uint8Array(arg0);
     return ret;
 }
-export function __wbg_new_from_slice_02962bf7778cf945(arg0, arg1) {
-    const ret = new Float64Array(getArrayF64FromWasm0(arg0, arg1));
+export function __wbg_new_from_slice_3f5658f83d8d0725(arg0, arg1) {
+    const ret = new Uint32Array(getArrayU32FromWasm0(arg0, arg1));
     return ret;
 }
-export function __wbg_new_from_slice_53b9575cecde0d9e(arg0, arg1) {
+export function __wbg_new_from_slice_7b8c5f56d6f4bffc(arg0, arg1) {
     const ret = new Int32Array(getArrayI32FromWasm0(arg0, arg1));
     return ret;
 }
-export function __wbg_new_from_slice_f92bf65e9a895613(arg0, arg1) {
-    const ret = new Uint32Array(getArrayU32FromWasm0(arg0, arg1));
+export function __wbg_new_from_slice_98e57cb2fe2e6a5d(arg0, arg1) {
+    const ret = new Float64Array(getArrayF64FromWasm0(arg0, arg1));
     return ret;
 }
-export function __wbg_new_with_length_1278c16a5c5b497f(arg0) {
+export function __wbg_new_with_length_3f188e379a8c6a4d(arg0) {
     const ret = new Float64Array(arg0 >>> 0);
     return ret;
 }
-export function __wbg_new_with_length_78398b95fa59feae(arg0) {
+export function __wbg_new_with_length_793583df958b3ae2(arg0) {
     const ret = new Int32Array(arg0 >>> 0);
     return ret;
 }
-export function __wbg_new_with_length_99887c91eae4abab(arg0) {
+export function __wbg_new_with_length_9b650f44b5c44a4e(arg0) {
     const ret = new Uint8Array(arg0 >>> 0);
     return ret;
 }
-export function __wbg_new_with_length_f128f2c16ad4f906(arg0) {
+export function __wbg_new_with_length_ecf42de9ee25651c(arg0) {
     const ret = new Uint32Array(arg0 >>> 0);
     return ret;
 }
-export function __wbg_next_6429a146bf756f93() { return handleError(function (arg0) {
+export function __wbg_next_0c4066e251d2eff9() { return handleError(function (arg0) {
     const ret = arg0.next();
     return ret;
 }, arguments); }
-export function __wbg_prototypesetcall_272875b350b1e49b(arg0, arg1, arg2) {
-    Float64Array.prototype.set.call(getArrayF64FromWasm0(arg0, arg1), arg2);
+export function __wbg_prototypesetcall_1f31756936f35af0(arg0, arg1, arg2) {
+    Int32Array.prototype.set.call(getArrayI32FromWasm0(arg0, arg1), arg2);
 }
-export function __wbg_prototypesetcall_303283bf37c9f014(arg0, arg1, arg2) {
+export function __wbg_prototypesetcall_26a86dd8c73de125(arg0, arg1, arg2) {
     Uint32Array.prototype.set.call(getArrayU32FromWasm0(arg0, arg1), arg2);
 }
-export function __wbg_prototypesetcall_5f9bdc8d75e07276(arg0, arg1, arg2) {
-    Uint8Array.prototype.set.call(getArrayU8FromWasm0(arg0, arg1), arg2);
+export function __wbg_prototypesetcall_83f8c8d8e36faf9f(arg0, arg1, arg2) {
+    Float64Array.prototype.set.call(getArrayF64FromWasm0(arg0, arg1), arg2);
 }
-export function __wbg_prototypesetcall_e8325bfb1e498d1c(arg0, arg1, arg2) {
-    Int32Array.prototype.set.call(getArrayI32FromWasm0(arg0, arg1), arg2);
+export function __wbg_prototypesetcall_d721637c7ca66eb8(arg0, arg1, arg2) {
+    Uint8Array.prototype.set.call(getArrayU8FromWasm0(arg0, arg1), arg2);
 }
-export function __wbg_push_b77c476b01548d0a(arg0, arg1) {
+export function __wbg_push_f724b5db8acf89d2(arg0, arg1) {
     const ret = arg0.push(arg1);
     return ret;
 }
-export function __wbg_set_5bffd0c00e65c280(arg0, arg1, arg2) {
+export function __wbg_set_404b02690d27a687(arg0, arg1, arg2) {
     arg0.set(getArrayF64FromWasm0(arg1, arg2));
 }
-export function __wbg_set_943e5a384dda27eb(arg0, arg1, arg2) {
+export function __wbg_set_699bda357d38bc49(arg0, arg1, arg2) {
     arg0.set(getArrayI32FromWasm0(arg1, arg2));
 }
-export function __wbg_set_index_6216eb6926d2fbc6(arg0, arg1, arg2) {
-    arg0[arg1 >>> 0] = arg2;
-}
-export function __wbg_set_index_b93fd9d797d1ff98(arg0, arg1, arg2) {
+export function __wbg_set_index_4cab6f2df9ae8120(arg0, arg1, arg2) {
     arg0[arg1 >>> 0] = arg2 >>> 0;
 }
+export function __wbg_set_index_dd52456a7aef02bf(arg0, arg1, arg2) {
+    arg0[arg1 >>> 0] = arg2;
+}
 export function __wbg_stack_3b0d974bbf31e44f(arg0, arg1) {
     const ret = arg1.stack;
     const ptr1 = passStringToWasm0(ret, wasm.__wbindgen_malloc_command_export, wasm.__wbindgen_realloc_command_export);
@@ -6708,7 +6733,7 @@ export function __wbg_stack_3b0d974bbf31e44f(arg0, arg1) {
     getDataViewMemory0().setInt32(arg0 + 4 * 1, len1, true);
     getDataViewMemory0().setInt32(arg0 + 4 * 0, ptr1, true);
 }
-export function __wbg_value_9cc0518af87a489c(arg0) {
+export function __wbg_value_49f783bb59765962(arg0) {
     const ret = arg0.value;
     return ret;
 }
@@ -6747,18 +6772,18 @@ const BlockFinalization = (typeof FinalizationRegistry === 'undefined')
 const BoxFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_box_free(ptr, 1));
-const CenterOfMassFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_centerofmass_free(ptr, 1));
-const CenterOfMassResultFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_centerofmassresult_free(ptr, 1));
 const CHGCARReaderFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_chgcarreader_free(ptr, 1));
 const CIFReaderFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_cifreader_free(ptr, 1));
+const CenterOfMassFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_centerofmass_free(ptr, 1));
+const CenterOfMassResultFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_centerofmassresult_free(ptr, 1));
 const ClusterFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_cluster_free(ptr, 1));
@@ -6777,18 +6802,21 @@ const DCDReaderFinalization = (typeof FinalizationRegistry === 'undefined')
 const FrameFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_frame_free(ptr, 1));
+const FrameIndexEntryFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_frameindexentry_free(ptr, 1));
 const GyrationTensorFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_gyrationtensor_free(ptr, 1));
 const InertiaTensorFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_inertiatensor_free(ptr, 1));
-const LAMMPSTrajReaderFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_lammpstrajreader_free(ptr, 1));
 const LAMMPSReaderFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_lammpsreader_free(ptr, 1));
+const LAMMPSTrajReaderFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_lammpstrajreader_free(ptr, 1));
 const LinkedCellFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_linkedcell_free(ptr, 1));
@@ -6819,15 +6847,18 @@ const RadiusOfGyrationFinalization = (typeof FinalizationRegistry === 'undefined
 const SDFReaderFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_sdfreader_free(ptr, 1));
+const SmilesIRFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_smilesir_free(ptr, 1));
+const TopologyFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_topology_free(ptr, 1));
 const TopologyRingInfoFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_topologyringinfo_free(ptr, 1));
 const WasmArrayFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_wasmarray_free(ptr, 1));
-const FrameIndexEntryFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_frameindexentry_free(ptr, 1));
 const WasmKMeansFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_wasmkmeans_free(ptr, 1));
@@ -6849,12 +6880,6 @@ const WasmPdbStreamFinalization = (typeof FinalizationRegistry === 'undefined')
 const WasmSdfStreamFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_wasmsdfstream_free(ptr, 1));
-const SmilesIRFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_smilesir_free(ptr, 1));
-const TopologyFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_topology_free(ptr, 1));
 const WasmXyzStreamFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_wasmxyzstream_free(ptr, 1));

package/package.json

@@ -5,7 +5,7 @@
     "MolCrafts"
   ],
   "description": "WASM bindings for molrs",
-  "version": "0.0.16",
+  "version": "0.1.0",
   "license": "BSD-3-Clause",
   "repository": {
     "type": "git",
@@ -24,4 +24,4 @@
     "./molrs.js",
     "./snippets/*"
   ]
-}
+}