diff --git a/dist/potprox.js b/dist/potprox.js index abfbf6b..6d7c46f 100644 --- a/dist/potprox.js +++ b/dist/potprox.js @@ -1,5 +1,5 @@ /*! -potprox v0.5.2 +potprox v0.6.0 https://amphiluke.github.io/potprox/ */ (function (global, factory) { diff --git a/dist/potprox.min.js b/dist/potprox.min.js index 5a9a8f8..36a4c77 100644 --- a/dist/potprox.min.js +++ b/dist/potprox.min.js @@ -1,5 +1,5 @@ /*! -potprox v0.5.2 +potprox v0.6.0 https://amphiluke.github.io/potprox/ */ !function(e,r){"object"==typeof exports&&"undefined"!=typeof module?module.exports=r():"function"==typeof define&&define.amd?define(r):e.potprox=r()}(this,function(){"use strict";let e=new WeakMap;class r{constructor({epsilon:r=1,sigma:t=1}={}){e.set(this,{}),this.epsilon=r,this.sigma=t}static get type(){return"LennardJones"}static from(e){if(!Array.isArray(e))throw new TypeError("Approximated data should be an array of points");if(e.length<3)throw new Error("Too little points. Approximation is impossible");let t=0,a=0,o=0,i=0,s=0;for(let{r:r,e:n}of e)t+=Math.pow(r,-24),a+=Math.pow(r,-18),o+=n*Math.pow(r,-12),i+=Math.pow(r,-12),s+=n*Math.pow(r,-6);let n=(s-a*o/t)/(i-a*a/t),h=(o-a*n)/t,l=Math.pow(-h/n,1/6),p=h/(4*Math.pow(l,12));return new r({epsilon:p,sigma:l})}get epsilon(){return e.get(this).epsilon}set epsilon(r){if(!Number.isFinite(r))throw new TypeError("The 'epsilon' parameter should be a finite number");if(r<=0)throw new RangeError("The 'epsilon' parameter should be greater than zero");e.get(this).epsilon=r}get sigma(){return e.get(this).sigma}set sigma(r){if(!Number.isFinite(r))throw new TypeError("The 'sigma' parameter should be a finite number");if(r<=0)throw new RangeError("The 'sigma' parameter should be greater than zero");e.get(this).sigma=r}get r0(){return 1.122462048309373*this.sigma}set r0(e){this.sigma=e/1.122462048309373}at(e){if("number"!=typeof e)throw new TypeError("Distance should be a number");if(e<0)throw new RangeError("Distance shouldn't be less than zero");let{epsilon:r,sigma:t}=this;return 4*r*(Math.pow(t/e,12)-Math.pow(t/e,6))}toJSON(){return{type:r.type,epsilon:this.epsilon,sigma:this.sigma}}}let t=new WeakMap;class a{constructor({d0:e=1,r0:r=1,a:a=2}={}){t.set(this,{}),this.d0=e,this.r0=r,this.a=a}static get type(){return"Buckingham"}static fastFrom(e){if(!Array.isArray(e))throw new TypeError("Approximated data should be an array of points");if(e.length<3)throw new Error("Too little points. Approximation is impossible");e=e.slice().sort((e,r)=>e.r-r.r);let r,t,o,i=Number.POSITIVE_INFINITY,s=1;for(let{r:r,e:t}of e)t=s||r.e<0||t.e<0));a++);if(r&&t&&r.r0){let r=1-e/s,t=Math.pow(s/e,6)/6;o=(t-r-Math.sqrt(t*t-2*r*t-r*r))/(r*r),Number.isFinite(o)||(o=void 0)}}return new a({d0:i,r0:s,a:o})}static from(e,{d0Conv:r=.001,r0Conv:t=.001,aConv:a=.001}={}){let o=this.fastFrom(e),{d0:i,r0:s,a:n}=o;const h=i*r,l=s*t,p=n*a;let u,b,d;do{let r=0,t=0,a=0,o=0,h=0,l=0,p=0,f=0,w=0;for(let{r:u,e:b}of e){let e=n*Math.pow(s/u,6),d=Math.exp(n*(1-u/s)),m=i/(n-6)*(6*d-e),g=m/i,y=i/(n-6)*(6*d*n*u/(s*s)-6*e/s),T=-i/((n-6)*(n-6))*(6*d-e)+i/(n-6)*(6*(1-u/s)*d-e/n);r+=g*g,t+=y*g,a+=T*g,o+=(m-b)*g,h+=y*y,l+=T*y,p+=(m-b)*y,f+=T*T,w+=(m-b)*T}i+=u=(-t*(b=((a-r*l/t)*(d=-(o-r*p/t-(t-r*h/t)/(t-r*l/a)*(o-r*w/a))/(a-r*l/t-(a-r*f/a)*(t-r*h/t)/(t-r*l/a)))+(o-r*p/t))/(r*h/t-t))-a*d-o)/r,s+=b,n+=d}while(Math.abs(u)>h&&Math.abs(b)>l&&Math.abs(d)>p);return o.d0=i,o.r0=s,o.a=n,o}get d0(){return t.get(this).d0}set d0(e){if(!Number.isFinite(e))throw new TypeError("The 'd0' parameter should be a finite number");if(e<=0)throw new RangeError("The 'd0' parameter should be greater than zero");t.get(this).d0=e}get r0(){return t.get(this).r0}set r0(e){if(!Number.isFinite(e))throw new TypeError("The 'r0' parameter should be a finite number");if(e<=0)throw new RangeError("The 'r0' parameter should be greater than zero");t.get(this).r0=e}get a(){return t.get(this).a}set a(e){if(!Number.isFinite(e))throw new TypeError("The 'a' parameter should be a finite number");if(e<=0)throw new RangeError("The 'a' parameter should be greater than zero");t.get(this).a=e}at(e){if("number"!=typeof e)throw new TypeError("Distance should be a number");if(e<0)throw new RangeError("Distance shouldn't be less than zero");let{d0:r,r0:t,a:a}=this;return r/(a-6)*(6*Math.exp(a*(1-e/t))-a*Math.pow(t/e,6))}toJSON(){return{type:a.type,d0:this.d0,r0:this.r0,a:this.a}}}let o=new WeakMap;class i{constructor({d0:e=1,r0:r=1,a:t=1}={}){o.set(this,{}),this.d0=e,this.r0=r,this.a=t}static get type(){return"Morse"}static fastFrom(e){if(!Array.isArray(e))throw new TypeError("Approximated data should be an array of points");if(e.length<3)throw new Error("Too little points. Approximation is impossible");let r=Number.POSITIVE_INFINITY,t=1;for(let{r:a,e:o}of e)ot?n=Math.log(1-e)/(t-i):ih&&Math.abs(b)>l&&Math.abs(d)>p);return o.d0=i,o.r0=s,o.a=n,o}get d0(){return o.get(this).d0}set d0(e){if(!Number.isFinite(e))throw new TypeError("The 'd0' parameter should be a finite number");if(e<=0)throw new RangeError("The 'd0' parameter should be greater than zero");o.get(this).d0=e}get r0(){return o.get(this).r0}set r0(e){if(!Number.isFinite(e))throw new TypeError("The 'r0' parameter should be a finite number");if(e<=0)throw new RangeError("The 'r0' parameter should be greater than zero");o.get(this).r0=e}get a(){return o.get(this).a}set a(e){if(!Number.isFinite(e))throw new TypeError("The 'a' parameter should be a finite number");if(e<=0)throw new RangeError("The 'a' parameter should be greater than zero");o.get(this).a=e}at(e){if("number"!=typeof e)throw new TypeError("Distance should be a number");if(e<0)throw new RangeError("Distance shouldn't be less than zero");let{d0:r,r0:t,a:a}=this,o=1-Math.exp(a*(t-e));return r*o*o-r}toJSON(){return{type:i.type,d0:this.d0,r0:this.r0,a:this.a}}}let s=new WeakMap;class n{constructor({d0:e=1,r0:r=1,b:t=2}={}){s.set(this,{}),this.d0=e,this.r0=r,this.b=t}static get type(){return"Rydberg"}static fastFrom(e){if(!Array.isArray(e))throw new TypeError("Approximated data should be an array of points");if(e.length<3)throw new Error("Too little points. Approximation is impossible");e=e.slice().sort((e,r)=>e.r-r.r);let r,t,a,o=Number.POSITIVE_INFINITY,i=1;for(let{r:r,e:t}of e)t=i||r.e<0||t.e<0));a++);if(r&&t&&r.r0&&(a=i/(i-e))}return new n({d0:o,r0:i,b:a})}static from(e,{d0Conv:r=.001,r0Conv:t=.001,bConv:a=.001}={}){let o=this.fastFrom(e),{d0:i,r0:s,b:n}=o;const h=i*r,l=s*t,p=n*a;let u,b,d;do{let r=0,t=0,a=0,o=0,h=0,l=0,p=0,f=0,w=0;for(let{r:u,e:b}of e){let e=n*(u/s-1),d=Math.exp(-e),m=-i*(1+e)*d,g=m/i,y=-i*n*u/(s*s)*d*e,T=i*e/n*d*e;r+=g*g,t+=y*g,a+=T*g,o+=(m-b)*g,h+=y*y,l+=T*y,p+=(m-b)*y,f+=T*T,w+=(m-b)*T}i+=u=(-t*(b=((a-r*l/t)*(d=-(o-r*p/t-(t-r*h/t)/(t-r*l/a)*(o-r*w/a))/(a-r*l/t-(a-r*f/a)*(t-r*h/t)/(t-r*l/a)))+(o-r*p/t))/(r*h/t-t))-a*d-o)/r,s+=b,n+=d}while(Math.abs(u)>h&&Math.abs(b)>l&&Math.abs(d)>p);return o.d0=i,o.r0=s,o.b=n,o}get d0(){return s.get(this).d0}set d0(e){if(!Number.isFinite(e))throw new TypeError("The 'd0' parameter should be a finite number");if(e<=0)throw new RangeError("The 'd0' parameter should be greater than zero");s.get(this).d0=e}get r0(){return s.get(this).r0}set r0(e){if(!Number.isFinite(e))throw new TypeError("The 'r0' parameter should be a finite number");if(e<=0)throw new RangeError("The 'r0' parameter should be greater than zero");s.get(this).r0=e}get b(){return s.get(this).b}set b(e){if(!Number.isFinite(e))throw new TypeError("The 'b' parameter should be a finite number");if(e<=1)throw new RangeError("The 'b' parameter should be greater than 1");s.get(this).b=e}at(e){if("number"!=typeof e)throw new TypeError("Distance should be a number");if(e<0)throw new RangeError("Distance shouldn't be less than zero");let{d0:r,r0:t,b:a}=this,o=a*(e-t)/t;return-r*(1+o)*Math.exp(-o)}toJSON(){return{type:n.type,d0:this.d0,r0:this.r0,b:this.b}}}let h=new WeakMap;class l{constructor({d0:e=1,r0:r=1,b:t=1}={}){h.set(this,{}),this.d0=e,this.r0=r,this.b=t}static get type(){return"Varshni3"}static fastFrom(e){if(!Array.isArray(e))throw new TypeError("Approximated data should be an array of points");if(e.length<3)throw new Error("Too little points. 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"@babel/highlight": "7.0.0-beta.52" + } + }, + "@babel/highlight": { + "version": "7.0.0-beta.52", + "resolved": "https://registry.npmjs.org/@babel/highlight/-/highlight-7.0.0-beta.52.tgz", + "integrity": "sha1-7ySTFDLwYVXnvDnNuKaze0oos9A=", + "dev": true, + "requires": { + "chalk": "2.4.1", + "esutils": "2.0.2", + "js-tokens": "3.0.2" + } + }, "@concordance/react": { "version": "1.0.0", "resolved": "https://registry.npmjs.org/@concordance/react/-/react-1.0.0.tgz", @@ -133,50 +153,42 @@ "dev": true }, "@types/node": { - "version": "10.1.2", - "resolved": "https://registry.npmjs.org/@types/node/-/node-10.1.2.tgz", - "integrity": "sha512-bjk1RIeZBCe/WukrFToIVegOf91Pebr8cXYBwLBIsfiGWVQ+ifwWsT59H3RxrWzWrzd1l/Amk1/ioY5Fq3/bpA==", + "version": "10.5.2", + "resolved": "https://registry.npmjs.org/@types/node/-/node-10.5.2.tgz", + "integrity": "sha512-m9zXmifkZsMHZBOyxZWilMwmTlpC8x5Ty360JKTiXvlXZfBWYpsg9ZZvP/Ye+iZUh+Q+MxDLjItVTWIsfwz+8Q==", "dev": true }, "acorn": { - "version": "5.5.3", - "resolved": "https://registry.npmjs.org/acorn/-/acorn-5.5.3.tgz", - "integrity": "sha512-jd5MkIUlbbmb07nXH0DT3y7rDVtkzDi4XZOUVWAer8ajmF/DTSSbl5oNFyDOl/OXA33Bl79+ypHhl2pN20VeOQ==", + "version": "5.7.1", + "resolved": "https://registry.npmjs.org/acorn/-/acorn-5.7.1.tgz", + "integrity": "sha512-d+nbxBUGKg7Arpsvbnlq61mc12ek3EY8EQldM3GPAhWJ1UVxC6TDGbIvUMNU6obBX3i1+ptCIzV4vq0gFPEGVQ==", "dev": true }, "acorn-jsx": { - "version": "3.0.1", - "resolved": "https://registry.npmjs.org/acorn-jsx/-/acorn-jsx-3.0.1.tgz", - "integrity": "sha1-r9+UiPsezvyDSPb7IvRk4ypYs2s=", + "version": "4.1.1", + "resolved": "https://registry.npmjs.org/acorn-jsx/-/acorn-jsx-4.1.1.tgz", + "integrity": "sha512-JY+iV6r+cO21KtntVvFkD+iqjtdpRUpGqKWgfkCdZq1R+kbreEl8EcdcJR4SmiIgsIQT33s6QzheQ9a275Q8xw==", "dev": true, "requires": { - "acorn": "3.3.0" - }, - "dependencies": { - "acorn": { - "version": "3.3.0", - "resolved": "https://registry.npmjs.org/acorn/-/acorn-3.3.0.tgz", - "integrity": "sha1-ReN/s56No/JbruP/U2niu18iAXo=", - "dev": true - } + "acorn": "5.7.1" } }, "ajv": { - "version": "5.5.2", - "resolved": "https://registry.npmjs.org/ajv/-/ajv-5.5.2.tgz", - "integrity": "sha1-c7Xuyj+rZT49P5Qis0GtQiBdyWU=", + "version": "6.5.2", + "resolved": "https://registry.npmjs.org/ajv/-/ajv-6.5.2.tgz", + "integrity": "sha512-hOs7GfvI6tUI1LfZddH82ky6mOMyTuY0mk7kE2pWpmhhUSkumzaTO5vbVwij39MdwPQWCV4Zv57Eo06NtL/GVA==", "dev": true, "requires": { - "co": "4.6.0", - "fast-deep-equal": "1.1.0", + "fast-deep-equal": "2.0.1", "fast-json-stable-stringify": "2.0.0", - "json-schema-traverse": "0.3.1" + "json-schema-traverse": "0.4.1", + "uri-js": "4.2.2" } }, "ajv-keywords": { - "version": "2.1.1", - "resolved": "https://registry.npmjs.org/ajv-keywords/-/ajv-keywords-2.1.1.tgz", - "integrity": "sha1-YXmX/F9gV2iUxDX5QNgZ4TW4B2I=", + "version": "3.2.0", + "resolved": "https://registry.npmjs.org/ajv-keywords/-/ajv-keywords-3.2.0.tgz", + "integrity": "sha1-6GuBnGAs+IIa1jdBNpjx3sAhhHo=", "dev": true }, "ansi-align": { @@ -206,7 +218,7 @@ "integrity": "sha512-VT0ZI6kZRdTh8YyJw3SMbYm/u+NqfsAxEpWO0Pf9sq8/e94WxxOpPKx9FR1FlyCtOVDNOQ+8ntlqFxiRc+r5qA==", "dev": true, "requires": { - "color-convert": "1.9.1" + "color-convert": "1.9.2" } }, "anymatch": { @@ -295,9 +307,9 @@ "dev": true }, "auto-bind": { - "version": "1.2.0", - "resolved": "https://registry.npmjs.org/auto-bind/-/auto-bind-1.2.0.tgz", - "integrity": "sha512-Zw7pZp7tztvKnWWtoII4AmqH5a2PV3ZN5F0BPRTGcc1kpRm4b6QXQnPU7Znbl6BfPfqOVOV29g4JeMqZQaqqOA==", + "version": "1.2.1", + "resolved": "https://registry.npmjs.org/auto-bind/-/auto-bind-1.2.1.tgz", + "integrity": "sha512-/W9yj1yKmBLwpexwAujeD9YHwYmRuWFGV8HWE7smQab797VeHa4/cnE2NFeDhA+E+5e/OGBI8763EhLjfZ/MXA==", "dev": true }, "ava": { @@ -317,7 +329,7 @@ "array-union": "1.0.2", "array-uniq": "1.0.3", "arrify": "1.0.1", - "auto-bind": "1.2.0", + "auto-bind": "1.2.1", "ava-init": "0.2.1", "babel-core": "6.26.3", "babel-generator": "6.26.1", @@ -364,7 +376,7 @@ "lodash.flatten": "4.4.0", "loud-rejection": "1.6.0", "make-dir": "1.3.0", - "matcher": "1.1.0", + "matcher": "1.1.1", "md5-hex": "2.0.0", "meow": "3.7.0", "ms": "2.1.1", @@ -374,7 +386,7 @@ "package-hash": "2.0.0", "pkg-conf": "2.1.0", "plur": "2.1.2", - "pretty-ms": "3.1.0", + "pretty-ms": "3.2.0", "require-precompiled": "0.1.0", "resolve-cwd": "2.0.0", "safe-buffer": "5.1.2", @@ -401,7 +413,7 @@ "execa": "0.7.0", "has-yarn": "1.0.0", "read-pkg-up": "2.0.0", - "write-pkg": "3.1.0" + "write-pkg": "3.2.0" } }, "babel-code-frame": { @@ -647,7 +659,7 @@ "babel-generator": "6.26.1", "babylon": "6.18.0", "call-matcher": "1.0.1", - "core-js": "2.5.6", + "core-js": "2.5.7", "espower-location-detector": "1.0.0", "espurify": "1.8.0", "estraverse": "4.2.0" @@ -794,7 +806,7 @@ "requires": { "babel-core": "6.26.3", "babel-runtime": "6.26.0", - "core-js": "2.5.6", + "core-js": "2.5.7", "home-or-tmp": "2.0.0", "lodash": "4.17.10", "mkdirp": "0.5.1", @@ -818,7 +830,7 @@ "integrity": 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"https://registry.npmjs.org/text-table/-/text-table-0.2.0.tgz", @@ -4910,30 +4052,6 @@ "prelude-ls": "1.1.2" } }, - "typedarray": { - "version": "0.0.6", - "resolved": "https://registry.npmjs.org/typedarray/-/typedarray-0.0.6.tgz", - "integrity": "sha1-hnrHTjhkGHsdPUfZlqeOxciDB3c=", - "dev": true - }, - "uglify-es": { - "version": "3.3.9", - "resolved": "https://registry.npmjs.org/uglify-es/-/uglify-es-3.3.9.tgz", - "integrity": "sha512-r+MU0rfv4L/0eeW3xZrd16t4NZfK8Ld4SWVglYBb7ez5uXFWHuVRs6xCTrf1yirs9a4j4Y27nn7SRfO6v67XsQ==", - "dev": true, - "requires": { - "commander": "2.13.0", - "source-map": "0.6.1" - }, - "dependencies": { - "source-map": { - "version": "0.6.1", - "resolved": "https://registry.npmjs.org/source-map/-/source-map-0.6.1.tgz", - "integrity": "sha512-UjgapumWlbMhkBgzT7Ykc5YXUT46F0iKu8SGXq0bcwP5dz/h0Plj6enJqjz1Zbq2l5WaqYnrVbwWOWMyF3F47g==", - "dev": true - } - } - }, "uid2": { "version": "0.0.3", "resolved": "https://registry.npmjs.org/uid2/-/uid2-0.0.3.tgz", @@ -4984,6 +4102,15 @@ "xdg-basedir": "3.0.0" } }, + "uri-js": { + "version": "4.2.2", + "resolved": "https://registry.npmjs.org/uri-js/-/uri-js-4.2.2.tgz", + "integrity": "sha512-KY9Frmirql91X2Qgjry0Wd4Y+YTdrdZheS8TFwvkbLWf/G5KNJDCh6pKL5OZctEW4+0Baa5idK2ZQuELRwPznQ==", + "dev": true, + "requires": { + "punycode": "2.1.1" + } + }, "url-parse-lax": { "version": "1.0.0", "resolved": "https://registry.npmjs.org/url-parse-lax/-/url-parse-lax-1.0.0.tgz", @@ -5016,9 +4143,9 @@ "dev": true }, "which": { - "version": "1.3.0", - "resolved": "https://registry.npmjs.org/which/-/which-1.3.0.tgz", - "integrity": "sha512-xcJpopdamTuY5duC/KnTTNBraPK54YwpenP4lzxU8H91GudWpFv38u0CKjclE1Wi2EH2EDz5LRcHcKbCIzqGyg==", + "version": "1.3.1", + "resolved": "https://registry.npmjs.org/which/-/which-1.3.1.tgz", + "integrity": "sha512-HxJdYWq1MTIQbJ3nw0cqssHoTNU267KlrDuGZ1WYlxDStUtKUhOaJmh112/TZmHxxUfuJqPXSOm7tDyas0OSIQ==", "dev": true, "requires": { "isexe": "2.0.0" @@ -5094,9 +4221,9 @@ } }, "write-pkg": { - "version": "3.1.0", - "resolved": "https://registry.npmjs.org/write-pkg/-/write-pkg-3.1.0.tgz", - "integrity": "sha1-AwqZlMyZk9JbTnWp8aGSNgcpHOk=", + "version": "3.2.0", + "resolved": "https://registry.npmjs.org/write-pkg/-/write-pkg-3.2.0.tgz", + "integrity": "sha512-tX2ifZ0YqEFOF1wjRW2Pk93NLsj02+n1UP5RvO6rCs0K6R2g1padvf006cY74PQJKMGS2r42NK7FD0dG6Y6paw==", "dev": true, "requires": { "sort-keys": "2.0.0", diff --git a/package.json b/package.json index 35f8576..9c438fb 100644 --- a/package.json +++ b/package.json @@ -1,8 +1,9 @@ { "name": "potprox", - "version": "0.5.2", + "version": "0.6.0", "description": "Approximation of computed data with empirical pair potentials", "main": "dist/potprox.js", + "module": "src/potprox.mjs", "scripts": { "lint": "eslint src/**/*.js test/**/*.js", "test": "ava test/**/*-spec.js --verbose", @@ -28,8 +29,8 @@ "homepage": "https://amphiluke.github.io/potprox/", "devDependencies": { "ava": "^0.25.0", - "eslint": "^4.19.1", - "rollup": "^0.59.2", - "rollup-plugin-minify-es": "^1.1.1" + "eslint": "^5.1.0", + "rollup": "^0.62.0", + "rollup-plugin-terser": "^1.0.1" } } diff --git a/rollup.config.js b/rollup.config.js index e6ab1ff..eff413e 100644 --- a/rollup.config.js +++ b/rollup.config.js @@ -1,4 +1,4 @@ -import minify from "rollup-plugin-minify-es"; +import {terser} from "rollup-plugin-terser"; import pkg from "./package.json"; function getConfig(useMinify = false) { @@ -13,7 +13,9 @@ function getConfig(useMinify = false) { }; if (useMinify) { config.plugins = [ - minify({output: {comments: /^!/}}) + terser({ + output: {comments: /^!/} + }) ]; } return config;