Merge branch 'v0.5.1' into master

.npmignore

@@ -0,0 +1,5 @@
+scripts
+
+.idea
+.babelrc
+.eslint*

README.md

@@ -154,9 +154,13 @@ You may instantiate the `Varshni3` class as follows:
 let varshni = new potprox.Varshni3({d0: 0.0368, r0: 5.389, b: 0.0597});
 ```
 
-### Potential class methods
+### Potential class members
 
-All the classes in the `potprox` object have a few common methods listed below.
+All the classes in the `potprox` object have a few members listed below.
+
+#### `type`
+
+The *static* read-only property containing the name of the potential class (e.g. `"LennardJones"`, `"Morse"`, `"Buckingham"` etc.).
 
 #### `from(data [, settings])`
 

dist/potprox.js

@@ -1,3 +1,5 @@
+// potprox v0.5.1
+// https://amphiluke.github.io/potprox/
 (function(f){if(typeof exports==="object"&&typeof module!=="undefined"){module.exports=f()}else if(typeof define==="function"&&define.amd){define([],f)}else{var g;if(typeof window!=="undefined"){g=window}else if(typeof global!=="undefined"){g=global}else if(typeof self!=="undefined"){g=self}else{g=this}g.potprox = f()}})(function(){var define,module,exports;return (function e(t,n,r){function s(o,u){if(!n[o]){if(!t[o]){var a=typeof require=="function"&&require;if(!u&&a)return a(o,!0);if(i)return i(o,!0);var f=new Error("Cannot find module '"+o+"'");throw f.code="MODULE_NOT_FOUND",f}var l=n[o]={exports:{}};t[o][0].call(l.exports,function(e){var n=t[o][1][e];return s(n?n:e)},l,l.exports,e,t,n,r)}return n[o].exports}var i=typeof require=="function"&&require;for(var o=0;o<r.length;o++)s(r[o]);return s})({1:[function(require,module,exports){
 let instanceData = new WeakMap();
 
@@ -9,6 +11,17 @@ class Buckingham {
         this.a = a;
     }
 
+    /**
+     * The name of the potential class. To be used instead of
+     * `instance.constructor.name` (since in the minified version names are mangled)
+     * @type {String}
+     * @readonly
+     * @static
+     */
+    static get type() {
+        return "Buckingham";
+    }
+
     /**
      * Create an instance of the Buckingham potential via approximation of input data.
      * This method performs fast initial approximation and is not very accurate.
@@ -173,7 +186,7 @@ class Buckingham {
     }
 
     toJSON() {
-        return {type: "Buckingham", d0: this.d0, r0: this.r0, a: this.a};
+        return {type: Buckingham.type, d0: this.d0, r0: this.r0, a: this.a};
     }
 }
 
@@ -188,6 +201,17 @@ class LennardJones {
         this.sigma = sigma;
     }
 
+    /**
+     * The name of the potential class. To be used instead of
+     * `instance.constructor.name` (since in the minified version names are mangled)
+     * @type {String}
+     * @readonly
+     * @static
+     */
+    static get type() {
+        return "LennardJones";
+    }
+
     /**
      * Create an instance of the Lennard-Jones potential via approximation of input data
      * @param {Array.<{r: Number, e: Number}>} data - Coordinates for approximation
@@ -242,6 +266,13 @@ class LennardJones {
         instanceData.get(this).sigma = value;
     }
 
+    get r0() {
+        return 1.122462048309373 * this.sigma;
+    }
+    set r0(value) {
+        this.sigma = value / 1.122462048309373;
+    }
+
     /**
      * Calculate the energy for the given interatomic distance
      * @param {Number} r
@@ -259,7 +290,7 @@ class LennardJones {
     }
 
     toJSON() {
-        return {type: "LennardJones", epsilon: this.epsilon, sigma: this.sigma};
+        return {type: LennardJones.type, epsilon: this.epsilon, sigma: this.sigma};
     }
 }
 
@@ -275,6 +306,17 @@ class Morse {
         this.a = a;
     }
 
+    /**
+     * The name of the potential class. To be used instead of
+     * `instance.constructor.name` (since in the minified version names are mangled)
+     * @type {String}
+     * @readonly
+     * @static
+     */
+    static get type() {
+        return "Morse";
+    }
+
     /**
      * Create an instance of the Morse potential via approximation of input data.
      * This method performs fast initial approximation and is not very accurate.
@@ -433,7 +475,7 @@ class Morse {
     }
 
     toJSON() {
-        return {type: "Morse", d0: this.d0, r0: this.r0, a: this.a};
+        return {type: Morse.type, d0: this.d0, r0: this.r0, a: this.a};
     }
 }
 
@@ -449,6 +491,17 @@ class Rydberg {
         this.b = b;
     }
 
+    /**
+     * The name of the potential class. To be used instead of
+     * `instance.constructor.name` (since in the minified version names are mangled)
+     * @type {String}
+     * @readonly
+     * @static
+     */
+    static get type() {
+        return "Rydberg";
+    }
+
     /**
      * Create an instance of the Rydberg potential via approximation of input data.
      * This method performs fast initial approximation and is not very accurate.
@@ -608,7 +661,7 @@ class Rydberg {
     }
 
     toJSON() {
-        return {type: "Rydberg", d0: this.d0, r0: this.r0, b: this.b};
+        return {type: Rydberg.type, d0: this.d0, r0: this.r0, b: this.b};
     }
 }
 
@@ -624,6 +677,17 @@ class Varshni3 {
         this.b = b;
     }
 
+    /**
+     * The name of the potential class. To be used instead of
+     * `instance.constructor.name` (since in the minified version names are mangled)
+     * @type {String}
+     * @readonly
+     * @static
+     */
+    static get type() {
+        return "Varshni3";
+    }
+
     /**
      * Create an instance of the Varshni potential (III) via approximation of input data.
      * This method performs fast initial approximation and is not very accurate.
@@ -782,19 +846,23 @@ class Varshni3 {
     }
 
     toJSON() {
-        return {type: "Varshni3", d0: this.d0, r0: this.r0, b: this.b};
+        return {type: Varshni3.type, d0: this.d0, r0: this.r0, b: this.b};
     }
 }
 
 module.exports = Varshni3;
 },{}],6:[function(require,module,exports){
-let potprox = {
-    LennardJones: require("./potentials/lennard-jones.js"),
-    Buckingham: require("./potentials/buckingham.js"),
-    Morse: require("./potentials/morse.js"),
-    Rydberg: require("./potentials/rydberg.js"),
-    Varshni3: require("./potentials/varshni3.js")
-};
+let potentialClasses = [
+    require("./potentials/lennard-jones.js"),
+    require("./potentials/buckingham.js"),
+    require("./potentials/morse.js"),
+    require("./potentials/rydberg.js"),
+    require("./potentials/varshni3.js")
+];
+
+let potprox = Object.create(null);
+
+potentialClasses.forEach(potentialClass => potprox[potentialClass.type] = potentialClass);
 
 // Other properties of the potprox object are non-enumerable to avoid mixing them with
 // potential classes when using such methods as Object.keys, Object.values etc.