@molcrafts/molrs 0.1.0 → 0.1.1
This diff represents the content of publicly available package versions that have been released to one of the supported registries. The information contained in this diff is provided for informational purposes only and reflects changes between package versions as they appear in their respective public registries.
- package/README.md +1 -1
- package/molrs.d.ts +4 -4
- package/molrs_bg.js +4 -4
- package/molrs_bg.wasm +0 -0
- package/package.json +1 -1
package/README.md
CHANGED
|
@@ -78,7 +78,7 @@ Frames without a simulation box are supported — a non-periodic bounding box is
|
|
|
78
78
|
| `bonds` | `i`, `j` | `u32` | Atom indices |
|
|
79
79
|
| `bonds` | `order` | `F` | Bond order (1.0, 1.5, 2.0, 3.0) |
|
|
80
80
|
|
|
81
|
-
`F` is the
|
|
81
|
+
`F` is the molrs core float type — always `f64`.
|
|
82
82
|
|
|
83
83
|
## Build from source
|
|
84
84
|
|
package/molrs.d.ts
CHANGED
|
@@ -2048,7 +2048,7 @@ export class MSD {
|
|
|
2048
2048
|
*/
|
|
2049
2049
|
reset(): void;
|
|
2050
2050
|
/**
|
|
2051
|
-
* Run the stateless [`
|
|
2051
|
+
* Run the stateless [`molrs::compute::MSD`] over every fed frame and
|
|
2052
2052
|
* return the per-frame time series.
|
|
2053
2053
|
*
|
|
2054
2054
|
* The first frame is always the reference, so `results()[0].mean ≈ 0`.
|
|
@@ -2317,7 +2317,7 @@ export class RDF {
|
|
|
2317
2317
|
*
|
|
2318
2318
|
* Use this for non-periodic systems or to override the box volume.
|
|
2319
2319
|
* Internally wraps the supplied volume as a cubic SimBox since the
|
|
2320
|
-
* underlying [`
|
|
2320
|
+
* underlying [`molrs::compute::RDF`] pulls its normalization volume from
|
|
2321
2321
|
* `frame.simbox`.
|
|
2322
2322
|
*
|
|
2323
2323
|
* # Arguments
|
|
@@ -2884,7 +2884,7 @@ export class WasmArray {
|
|
|
2884
2884
|
}
|
|
2885
2885
|
|
|
2886
2886
|
/**
|
|
2887
|
-
* Wrapper for [`
|
|
2887
|
+
* Wrapper for [`molrs::compute::kmeans::KMeans`].
|
|
2888
2888
|
*
|
|
2889
2889
|
* # Example (JavaScript)
|
|
2890
2890
|
*
|
|
@@ -3210,7 +3210,7 @@ export class WasmLammpsDumpStream {
|
|
|
3210
3210
|
}
|
|
3211
3211
|
|
|
3212
3212
|
/**
|
|
3213
|
-
* Stateless wrapper for [`
|
|
3213
|
+
* Stateless wrapper for [`molrs::compute::pca::Pca2`].
|
|
3214
3214
|
*
|
|
3215
3215
|
* All configuration lives on [`fitTransform`](Self::fit_transform).
|
|
3216
3216
|
*
|
package/molrs_bg.js
CHANGED
|
@@ -3111,7 +3111,7 @@ export class MSD {
|
|
|
3111
3111
|
wasm.msd_reset(this.__wbg_ptr);
|
|
3112
3112
|
}
|
|
3113
3113
|
/**
|
|
3114
|
-
* Run the stateless [`
|
|
3114
|
+
* Run the stateless [`molrs::compute::MSD`] over every fed frame and
|
|
3115
3115
|
* return the per-frame time series.
|
|
3116
3116
|
*
|
|
3117
3117
|
* The first frame is always the reference, so `results()[0].mean ≈ 0`.
|
|
@@ -3561,7 +3561,7 @@ export class RDF {
|
|
|
3561
3561
|
*
|
|
3562
3562
|
* Use this for non-periodic systems or to override the box volume.
|
|
3563
3563
|
* Internally wraps the supplied volume as a cubic SimBox since the
|
|
3564
|
-
* underlying [`
|
|
3564
|
+
* underlying [`molrs::compute::RDF`] pulls its normalization volume from
|
|
3565
3565
|
* `frame.simbox`.
|
|
3566
3566
|
*
|
|
3567
3567
|
* # Arguments
|
|
@@ -4531,7 +4531,7 @@ export class WasmArray {
|
|
|
4531
4531
|
if (Symbol.dispose) WasmArray.prototype[Symbol.dispose] = WasmArray.prototype.free;
|
|
4532
4532
|
|
|
4533
4533
|
/**
|
|
4534
|
-
* Wrapper for [`
|
|
4534
|
+
* Wrapper for [`molrs::compute::kmeans::KMeans`].
|
|
4535
4535
|
*
|
|
4536
4536
|
* # Example (JavaScript)
|
|
4537
4537
|
*
|
|
@@ -5211,7 +5211,7 @@ export class WasmLammpsDumpStream {
|
|
|
5211
5211
|
if (Symbol.dispose) WasmLammpsDumpStream.prototype[Symbol.dispose] = WasmLammpsDumpStream.prototype.free;
|
|
5212
5212
|
|
|
5213
5213
|
/**
|
|
5214
|
-
* Stateless wrapper for [`
|
|
5214
|
+
* Stateless wrapper for [`molrs::compute::pca::Pca2`].
|
|
5215
5215
|
*
|
|
5216
5216
|
* All configuration lives on [`fitTransform`](Self::fit_transform).
|
|
5217
5217
|
*
|
package/molrs_bg.wasm
CHANGED
|
Binary file
|