@openchemistry/utils - npm Package Compare versions

Comparing version 0.4.2 to 0.5.0

CHANGELOG.md

@@ -6,2 +6,18 @@ # Change Log
 
+<a name="0.5.0"></a>
+# [0.5.0](https://github.com/OpenChemistry/oc-web-components/compare/@openchemistry/utils@0.4.2...@openchemistry/utils@0.5.0) (2018-09-17)
+
+
+### Bug Fixes
+
+* **utils:** Add warning if cjson validation fails ([d0ab0b8](https://github.com/OpenChemistry/oc-web-components/commit/d0ab0b8))
+
+
+### Features
+
+* **utils:** Add orbitals to cjson validation ([4dcb998](https://github.com/OpenChemistry/oc-web-components/commit/4dcb998))
+
+
+
+
 <a name="0.4.2"></a>
@@ -8,0 +24,0 @@ ## [0.4.2](https://github.com/OpenChemistry/oc-web-components/compare/@openchemistry/utils@0.4.1...@openchemistry/utils@0.4.2) (2018-09-13)

dist/validation.js

@@ -8,2 +8,3 @@ import { isNil } from "lodash-es";
     if (!validateAtoms(obj.atoms)) {
+        console.warn('Invalid CJSON data, missing atoms');
         return false;
@@ -14,2 +15,3 @@ }
         if (!validateBonds(obj.atoms, obj.bonds)) {
+            console.warn('Invalid CJSON data, discarding bonds');
             obj.bonds = undefined;
@@ -21,2 +23,3 @@ }
         if (!validateCube(obj.cube)) {
+            console.warn('Invalid CJSON data, discarding cube');
             obj.cube = undefined;
@@ -28,5 +31,13 @@ }
         if (!validateVibrations(obj.atoms, obj.vibrations)) {
+            console.warn('Invalid CJSON data, discarding vibrations');
             obj.vibrations = undefined;
         }
     }
+    if (!isNil(obj.molecularOrbitals)) {
+        // If orbitals data is invalid, throw it out but still keep the rest
+        if (!validateMolecularOrbitals(obj.molecularOrbitals)) {
+            console.warn('Invalid CJSON data, discarding molecular orbitals');
+            obj.molecularOrbitals = undefined;
+        }
+    }
     return true;
@@ -95,2 +106,13 @@ }
 }
+function validateMolecularOrbitals(mo) {
+    // There was a typo in avogadrolibs code...
+    if (isNil(mo.occupations) && !isNil(mo.occpupations)) {
+        mo.occupations = mo.occpupations;
+        return false;
+    }
+    if (mo.energies.length === mo.numbers.length && mo.energies.length === mo.occupations.length) {
+        return true;
+    }
+    return false;
+}
 function numberOfAtoms(atoms) {
@@ -97,0 +119,0 @@ if (!isNil(atoms.elements.number) && !isNil(atoms.elements.symbol)) {

package.json

 {
   "name": "@openchemistry/utils",
-  "version": "0.4.2",
+  "version": "0.5.0",
   "description": "Utilities to validate and convert cjson chemical data",
@@ -25,3 +25,3 @@ "main": "dist/index.js",
   "devDependencies": {
-    "@openchemistry/types": "^0.6.2",
+    "@openchemistry/types": "^0.7.0",
     "@types/lodash-es": "^4.17.1",
@@ -28,0 +28,0 @@ "typescript": "^3.0.3"

src/validation.ts

@@ -1,2 +0,2 @@
-import { IChemJson, IAtoms, IBonds, ICube, IVibrations } from '@openchemistry/types';
+import { IChemJson, IAtoms, IBonds, ICube, IVibrations, IMolecularOrbitals } from '@openchemistry/types';
 import { isNil } from "lodash-es";
@@ -12,2 +12,3 @@
   if (!validateAtoms(obj.atoms)) {
+    console.warn('Invalid CJSON data, missing atoms');
     return false;
@@ -18,2 +19,3 @@ }
     if (!validateBonds(obj.atoms, obj.bonds)) {
+      console.warn('Invalid CJSON data, discarding bonds');
       obj.bonds = undefined;
@@ -25,2 +27,3 @@ }
     if (!validateCube(obj.cube)) {
+      console.warn('Invalid CJSON data, discarding cube');
       obj.cube = undefined;
@@ -32,5 +35,13 @@ }
     if (!validateVibrations(obj.atoms, obj.vibrations)) {
+      console.warn('Invalid CJSON data, discarding vibrations');
       obj.vibrations = undefined;
     }
   }
+  if (!isNil(obj.molecularOrbitals)) {
+    // If orbitals data is invalid, throw it out but still keep the rest
+    if (!validateMolecularOrbitals(obj.molecularOrbitals)) {
+      console.warn('Invalid CJSON data, discarding molecular orbitals');
+      obj.molecularOrbitals = undefined;
+    }
+  }
   return true;
@@ -101,2 +112,14 @@ }
 
+function validateMolecularOrbitals(mo: IMolecularOrbitals) : boolean {
+  // There was a typo in avogadrolibs code...
+  if (isNil(mo.occupations) && !isNil((mo as any).occpupations)) {
+    mo.occupations = (mo as any).occpupations;
+    return false;
+  }
+  if (mo.energies.length === mo.numbers.length && mo.energies.length === mo.occupations.length) {
+    return true;
+  }
+  return false;
+}
+
 function numberOfAtoms(atoms: IAtoms) : number {
@@ -103,0 +126,0 @@ if (!isNil(atoms.elements.number) && !isNil(atoms.elements.symbol)) {

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increased by5.05%

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