matsci-parse 0.5.0 → 0.5.1

package/dist/main.js

@@ -520,11 +520,11 @@ function qA(I) {
   }
   return new J({ lattice: i, species: G, sites: k });
 }
-function T(I, A) {
+function P(I, A) {
   return I[0] * A[0] + I[1] * A[1] + I[2] * A[2];
 }
 function z(I) {
-  return Math.sqrt(T(I, I));
+  return Math.sqrt(P(I, I));
 }
 function p(I) {
   return I * 180 / Math.PI;
@@ -557,7 +557,7 @@ function oA(I, A) {
   ];
 }
 function xA(I, A = 6) {
-  const [g, B, C] = I.lattice, Q = z(g), E = z(B), i = z(C), D = p(Math.acos(T(B, C) / (E * i))), w = p(Math.acos(T(g, C) / (Q * i))), N = p(Math.acos(T(g, B) / (Q * E)));
+  const [g, B, C] = I.lattice, Q = z(g), E = z(B), i = z(C), D = p(Math.acos(P(B, C) / (E * i))), w = p(Math.acos(P(g, C) / (Q * i))), N = p(Math.acos(P(g, B) / (Q * E)));
   let G = `data_made_with_matsci-parse
     _symmetry_space_group_name_H-M   'P 1'
     _symmetry_Int_Tables_number    1
@@ -694,7 +694,7 @@ function tA(I) {
   const A = H(I);
   return MA(A).structure;
 }
-const j = {
+const t = {
   1: { atomicNumber: 1, symbol: "H", name: "Hydrogen", mass: 1.008 },
   2: { atomicNumber: 2, symbol: "He", name: "Helium", mass: 4.0026 },
   3: { atomicNumber: 3, symbol: "Li", name: "Lithium", mass: 6.94 },
@@ -813,7 +813,12 @@ const j = {
   116: { atomicNumber: 116, symbol: "Lv", name: "Livermorium", mass: 293 },
   117: { atomicNumber: 117, symbol: "Ts", name: "Tennessine", mass: 294 },
   118: { atomicNumber: 118, symbol: "Og", name: "Oganesson", mass: 294 }
-}, NA = {
+};
+Object.values(t).reduce(
+  (I, A) => (I[A.symbol] = A, I),
+  {}
+);
+const NA = {
   angstrom: 1,
   // canonical
   bohr: 0.529177,
@@ -851,7 +856,7 @@ function bA(I, A) {
     g.push(`${Q[M]} ${k.map((o) => o.toFixed(6)).join(" ")}`);
   }
   for (const M of I.sites) {
-    const k = I.species[M.speciesIndex], o = Object.values(j).find(
+    const k = I.species[M.speciesIndex], o = Object.values(t).find(
       (Y) => Y.symbol === k
     )?.atomicNumber;
     if (!o)
@@ -901,15 +906,15 @@ function BA(I, A = "bohr", g = "bohr", B = "bohr") {
   for (let S = 0; S < E; S++, C++) {
     const s = I[C].trim().split(/\s+/);
     if (s.length < 5) throw new Error(`Malformed atom line: "${I[C]}"`);
-    const t = parseInt(s[0], 10), QA = parseFloat(s[1]), CA = [
+    const b = parseInt(s[0], 10), QA = parseFloat(s[1]), CA = [
       parseFloat(s[2]),
       parseFloat(s[3]),
       parseFloat(s[4])
-    ], X = j[t];
-    if (!X) throw new Error(`Unknown atomic number: ${t}`);
+    ], X = t[b];
+    if (!X) throw new Error(`Unknown atomic number: ${b}`);
     const m = X.symbol;
-    let b = o.get(m);
-    b === void 0 && (b = k.length, k.push(m), o.set(m, b)), R.push(new K(b, CA, { charge: QA }));
+    let T = o.get(m);
+    T === void 0 && (T = k.length, k.push(m), o.set(m, T)), R.push(new K(T, CA, { charge: QA }));
   }
   i = l.convertArray(
     i,
@@ -929,7 +934,7 @@ function BA(I, A = "bohr", g = "bohr", B = "bohr") {
     );
   });
   const y = G.map(
-    (S, s) => S.map((t) => t * M[s])
+    (S, s) => S.map((b) => b * M[s])
   ), Y = new J({
     lattice: y,
     species: k,
@@ -1017,16 +1022,16 @@ function n(I, A) {
   return I = I >>> 0, yA(I, A);
 }
 let q = null;
-function P() {
+function Z() {
   return (q === null || q.byteLength === 0) && (q = new Uint8Array(c.memory.buffer)), q;
 }
 function f(I, A, g) {
   if (g === void 0) {
     const i = x.encode(I), D = A(i.length, 1) >>> 0;
-    return P().subarray(D, D + i.length).set(i), O = i.length, D;
+    return Z().subarray(D, D + i.length).set(i), O = i.length, D;
   }
   let B = I.length, C = A(B, 1) >>> 0;
-  const Q = P();
+  const Q = Z();
   let E = 0;
   for (; E < B; E++) {
     const i = I.charCodeAt(E);
@@ -1035,7 +1040,7 @@ function f(I, A, g) {
   }
   if (E !== B) {
     E !== 0 && (I = I.slice(E)), C = g(C, B, B = E + I.length * 3, 1) >>> 0;
-    const i = P().subarray(C + E, C + B), D = x.encodeInto(I, i);
+    const i = Z().subarray(C + E, C + B), D = x.encodeInto(I, i);
     E += D.written, C = g(C, B, E, 1) >>> 0;
   }
   return O = E, C;
@@ -1044,12 +1049,12 @@ function u(I) {
   const A = c.__wbindgen_externrefs.get(I);
   return c.__externref_table_dealloc(I), A;
 }
-let Z = new TextDecoder("utf-8", { ignoreBOM: !0, fatal: !0 });
-Z.decode();
+let j = new TextDecoder("utf-8", { ignoreBOM: !0, fatal: !0 });
+j.decode();
 const hA = 2146435072;
 let W = 0;
 function yA(I, A) {
-  return W += A, W >= hA && (Z = new TextDecoder("utf-8", { ignoreBOM: !0, fatal: !0 }), Z.decode(), W = A), Z.decode(P().subarray(I, I + A));
+  return W += A, W >= hA && (j = new TextDecoder("utf-8", { ignoreBOM: !0, fatal: !0 }), j.decode(), W = A), j.decode(Z().subarray(I, I + A));
 }
 const x = new TextEncoder();
 "encodeInto" in x || (x.encodeInto = function(I, A) {
@@ -1118,9 +1123,9 @@ function UA() {
   })()), e;
 }
 const sA = new Map(
-  Object.values(j).map((I) => [I.symbol, I.atomicNumber])
+  Object.values(t).map((I) => [I.symbol, I.atomicNumber])
 ), $ = new Map(
-  Object.values(j).map((I) => [I.atomicNumber, I.symbol])
+  Object.values(t).map((I) => [I.atomicNumber, I.symbol])
 );
 function SA(I) {
   const A = [

package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "matsci-parse",
-  "version": "0.5.0",
+  "version": "0.5.1",
   "type": "module",
   "main": "dist/main.js",
   "module": "dist/main.js",