@molcrafts/molrs 0.5.1 → 0.6.0

package/README.md

@@ -4,8 +4,8 @@
 
 WebAssembly bindings for the [molrs](https://github.com/MolCrafts/molrs) molecular modeling toolkit.
 
-Full documentation lives at <https://molcrafts.github.io/molrs/>. The WASM
-reference is published at <https://molcrafts.github.io/molrs/reference/wasm/>.
+Full documentation lives at <https://molrs.molcrafts.org/>. The WASM
+reference is published at <https://molrs.molcrafts.org/reference/wasm/>.
 
 ## Install
 

package/molrs.d.ts

@@ -2161,19 +2161,6 @@ export class MSDResult {
     readonly mean: number;
 }
 
-/**
- * Reader for MolRec Zarr v3 archives.
- */
-export class MolRecReader {
-    free(): void;
-    [Symbol.dispose](): void;
-    countAtoms(): number;
-    countFrames(): number;
-    free(): void;
-    constructor(files: Map<any, any>);
-    readFrame(t: number): Frame | undefined;
-}
-
 /**
  * Result of a neighbor search: all atom pairs within a distance cutoff.
  *
@@ -2522,6 +2509,19 @@ export class RadiusOfGyration {
     constructor(masses?: Float64Array | null);
 }
 
+/**
+ * Reader for frame-sequence Zarr v3 archives.
+ */
+export class RecordReader {
+    free(): void;
+    [Symbol.dispose](): void;
+    countAtoms(): number;
+    countFrames(): number;
+    free(): void;
+    constructor(files: Map<any, any>);
+    readFrame(t: number): Frame | undefined;
+}
+
 /**
  * MDL molfile / SDF (V2000 CTAB) reader.
  *
@@ -3010,7 +3010,7 @@ export class WasmArray {
 }
 
 /**
- * Wrapper for [`molrs::compute::kmeans::KMeans`].
+ * Wrapper for [`molrs::compute::ml::kmeans::KMeans`].
  *
  * # Example (JavaScript)
  *
@@ -3336,7 +3336,7 @@ export class WasmLammpsDumpStream {
 }
 
 /**
- * Stateless wrapper for [`molrs::compute::pca::Pca2`].
+ * Stateless wrapper for [`molrs::compute::ml::pca::Pca2`].
  *
  * All configuration lives on [`fitTransform`](Self::fit_transform).
  *

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, GROReader, GyrationTensor, InertiaTensor, LAMMPSReader, LAMMPSTrajReader, LinkedCell, MOL2Reader, MSD, MSDResult, MolRecReader, NeighborList, PDBReader, POSCARReader, RDF, RDFResult, RadiusOfGyration, SDFReader, SmilesIR, TRRReader, Topology, TopologyRingInfo, WasmArray, WasmKMeans, WasmLammpsDataStream, WasmLammpsDumpStream, WasmPca2, WasmPcaResult, WasmPdbStream, WasmSdfStream, WasmXyzStream, XTCReader, XYZReader, covalentRadius, generate3D, parseSMILES, start, wasmMemory, writeFrame, writeFrameBytes
+    Block, Box, CHGCARReader, CIFReader, CenterOfMass, CenterOfMassResult, Cluster, ClusterCenters, ClusterResult, CubeReader, DCDReader, Frame, FrameIndexEntry, GROReader, GyrationTensor, InertiaTensor, LAMMPSReader, LAMMPSTrajReader, LinkedCell, MOL2Reader, MSD, MSDResult, NeighborList, PDBReader, POSCARReader, RDF, RDFResult, RadiusOfGyration, RecordReader, SDFReader, SmilesIR, TRRReader, Topology, TopologyRingInfo, WasmArray, WasmKMeans, WasmLammpsDataStream, WasmLammpsDumpStream, WasmPca2, WasmPcaResult, WasmPdbStream, WasmSdfStream, WasmXyzStream, XTCReader, XYZReader, covalentRadius, generate3D, parseSMILES, start, wasmMemory, writeFrame, writeFrameBytes
 } from "./molrs_bg.js";

package/molrs_bg.js

@@ -3330,66 +3330,6 @@ export class MSDResult {
 }
 if (Symbol.dispose) MSDResult.prototype[Symbol.dispose] = MSDResult.prototype.free;
 
-/**
- * Reader for MolRec Zarr v3 archives.
- */
-export class MolRecReader {
-    __destroy_into_raw() {
-        const ptr = this.__wbg_ptr;
-        this.__wbg_ptr = 0;
-        MolRecReaderFinalization.unregister(this);
-        return ptr;
-    }
-    free() {
-        const ptr = this.__destroy_into_raw();
-        wasm.__wbg_molrecreader_free(ptr, 0);
-    }
-    /**
-     * @returns {number}
-     */
-    countAtoms() {
-        const ret = wasm.molrecreader_countAtoms(this.__wbg_ptr);
-        return ret >>> 0;
-    }
-    /**
-     * @returns {number}
-     */
-    countFrames() {
-        const ret = wasm.molrecreader_countFrames(this.__wbg_ptr);
-        if (ret[2]) {
-            throw takeFromExternrefTable0(ret[1]);
-        }
-        return ret[0] >>> 0;
-    }
-    free() {
-        wasm.molrecreader_free(this.__wbg_ptr);
-    }
-    /**
-     * @param {Map<any, any>} files
-     */
-    constructor(files) {
-        const ret = wasm.molrecreader_new(files);
-        if (ret[2]) {
-            throw takeFromExternrefTable0(ret[1]);
-        }
-        this.__wbg_ptr = ret[0];
-        MolRecReaderFinalization.register(this, this.__wbg_ptr, this);
-        return this;
-    }
-    /**
-     * @param {number} t
-     * @returns {Frame | undefined}
-     */
-    readFrame(t) {
-        const ret = wasm.molrecreader_readFrame(this.__wbg_ptr, t);
-        if (ret[2]) {
-            throw takeFromExternrefTable0(ret[1]);
-        }
-        return ret[0] === 0 ? undefined : Frame.__wrap(ret[0]);
-    }
-}
-if (Symbol.dispose) MolRecReader.prototype[Symbol.dispose] = MolRecReader.prototype.free;
-
 /**
  * Result of a neighbor search: all atom pairs within a distance cutoff.
  *
@@ -3979,6 +3919,66 @@ export class RadiusOfGyration {
 }
 if (Symbol.dispose) RadiusOfGyration.prototype[Symbol.dispose] = RadiusOfGyration.prototype.free;
 
+/**
+ * Reader for frame-sequence Zarr v3 archives.
+ */
+export class RecordReader {
+    __destroy_into_raw() {
+        const ptr = this.__wbg_ptr;
+        this.__wbg_ptr = 0;
+        RecordReaderFinalization.unregister(this);
+        return ptr;
+    }
+    free() {
+        const ptr = this.__destroy_into_raw();
+        wasm.__wbg_recordreader_free(ptr, 0);
+    }
+    /**
+     * @returns {number}
+     */
+    countAtoms() {
+        const ret = wasm.recordreader_countAtoms(this.__wbg_ptr);
+        return ret >>> 0;
+    }
+    /**
+     * @returns {number}
+     */
+    countFrames() {
+        const ret = wasm.recordreader_countFrames(this.__wbg_ptr);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        return ret[0] >>> 0;
+    }
+    free() {
+        wasm.recordreader_free(this.__wbg_ptr);
+    }
+    /**
+     * @param {Map<any, any>} files
+     */
+    constructor(files) {
+        const ret = wasm.recordreader_new(files);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        this.__wbg_ptr = ret[0];
+        RecordReaderFinalization.register(this, this.__wbg_ptr, this);
+        return this;
+    }
+    /**
+     * @param {number} t
+     * @returns {Frame | undefined}
+     */
+    readFrame(t) {
+        const ret = wasm.recordreader_readFrame(this.__wbg_ptr, t);
+        if (ret[2]) {
+            throw takeFromExternrefTable0(ret[1]);
+        }
+        return ret[0] === 0 ? undefined : Frame.__wrap(ret[0]);
+    }
+}
+if (Symbol.dispose) RecordReader.prototype[Symbol.dispose] = RecordReader.prototype.free;
+
 /**
  * MDL molfile / SDF (V2000 CTAB) reader.
  *
@@ -4813,7 +4813,7 @@ export class WasmArray {
 if (Symbol.dispose) WasmArray.prototype[Symbol.dispose] = WasmArray.prototype.free;
 
 /**
- * Wrapper for [`molrs::compute::kmeans::KMeans`].
+ * Wrapper for [`molrs::compute::ml::kmeans::KMeans`].
  *
  * # Example (JavaScript)
  *
@@ -5493,7 +5493,7 @@ export class WasmLammpsDumpStream {
 if (Symbol.dispose) WasmLammpsDumpStream.prototype[Symbol.dispose] = WasmLammpsDumpStream.prototype.free;
 
 /**
- * Stateless wrapper for [`molrs::compute::pca::Pca2`].
+ * Stateless wrapper for [`molrs::compute::ml::pca::Pca2`].
  *
  * All configuration lives on [`fitTransform`](Self::fit_transform).
  *
@@ -7212,9 +7212,6 @@ const MSDFinalization = (typeof FinalizationRegistry === 'undefined')
 const MSDResultFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_msdresult_free(ptr, 1));
-const MolRecReaderFinalization = (typeof FinalizationRegistry === 'undefined')
-    ? { register: () => {}, unregister: () => {} }
-    : new FinalizationRegistry(ptr => wasm.__wbg_molrecreader_free(ptr, 1));
 const NeighborListFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_neighborlist_free(ptr, 1));
@@ -7233,6 +7230,9 @@ const RDFResultFinalization = (typeof FinalizationRegistry === 'undefined')
 const RadiusOfGyrationFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_radiusofgyration_free(ptr, 1));
+const RecordReaderFinalization = (typeof FinalizationRegistry === 'undefined')
+    ? { register: () => {}, unregister: () => {} }
+    : new FinalizationRegistry(ptr => wasm.__wbg_recordreader_free(ptr, 1));
 const SDFReaderFinalization = (typeof FinalizationRegistry === 'undefined')
     ? { register: () => {}, unregister: () => {} }
     : new FinalizationRegistry(ptr => wasm.__wbg_sdfreader_free(ptr, 1));

package/package.json

@@ -5,7 +5,7 @@
     "MolCrafts"
   ],
   "description": "WASM bindings for molrs",
-  "version": "0.5.1",
+  "version": "0.6.0",
   "license": "BSD-3-Clause",
   "repository": {
     "type": "git",