iapws-if97 2.1.0 → 2.1.2

package/dist/solvers/nelder-mead.js

@@ -2,6 +2,7 @@
  * Nelder-Mead (downhill simplex) minimizer.
  * Minimizes f(x) where x is an array of numbers.
  */
+import { ConvergenceError } from '../types.js';
 export function nelderMead(f, x0, opts) {
     const maxIter = opts?.maxIterations ?? x0.length * 200;
     const nonZeroDelta = opts?.nonZeroDelta ?? 1.05;
@@ -13,15 +14,23 @@ export function nelderMead(f, x0, opts) {
     const psi = opts?.psi ?? -0.5;
     const sigma = opts?.sigma ?? 0.5;
     const N = x0.length;
+    let converged = false;
+    function evaluate(point, iteration) {
+        const value = f(point);
+        if (!Number.isFinite(value)) {
+            throw new ConvergenceError('nelderMead', iteration);
+        }
+        return value;
+    }
     const simplex = new Array(N + 1);
     // Initialize simplex
     const v0 = [...x0];
-    v0.fx = f(x0);
+    v0.fx = evaluate(x0, 1);
     simplex[0] = v0;
     for (let i = 0; i < N; i++) {
         const pt = [...x0];
         pt[i] = pt[i] ? pt[i] * nonZeroDelta : zeroDelta;
-        pt.fx = f(pt);
+        pt.fx = evaluate(pt, 1);
         simplex[i + 1] = pt;
     }
     const sortOrder = (a, b) => a.fx - b.fx;
@@ -43,11 +52,15 @@ export function nelderMead(f, x0, opts) {
     for (let iter = 0; iter < maxIter; iter++) {
         simplex.sort(sortOrder);
         let maxDiff = 0;
-        for (let i = 0; i < N; i++) {
-            maxDiff = Math.max(maxDiff, Math.abs(simplex[0][i] - simplex[1][i]));
+        for (let i = 1; i < simplex.length; i++) {
+            for (let j = 0; j < N; j++) {
+                maxDiff = Math.max(maxDiff, Math.abs(simplex[0][j] - simplex[i][j]));
+            }
         }
-        if (Math.abs(simplex[0].fx - simplex[N].fx) < minErrDelta && maxDiff < minTol)
+        if (Math.abs(simplex[0].fx - simplex[N].fx) < minErrDelta && maxDiff < minTol) {
+            converged = true;
             break;
+        }
         for (let i = 0; i < N; i++) {
             centroid[i] = 0;
             for (let j = 0; j < N; j++)
@@ -56,17 +69,17 @@ export function nelderMead(f, x0, opts) {
         }
         const worst = simplex[N];
         weightedSum(reflected, 1 + rho, centroid, -rho, worst);
-        reflected.fx = f(reflected);
+        reflected.fx = evaluate(reflected, iter + 1);
         if (reflected.fx < simplex[0].fx) {
             weightedSum(expanded, 1 + chi, centroid, -chi, worst);
-            expanded.fx = f(expanded);
+            expanded.fx = evaluate(expanded, iter + 1);
             updateSimplex(expanded.fx < reflected.fx ? expanded : reflected);
         }
         else if (reflected.fx >= simplex[N - 1].fx) {
             let shouldReduce = false;
             if (reflected.fx > worst.fx) {
                 weightedSum(contracted, 1 + psi, centroid, -psi, worst);
-                contracted.fx = f(contracted);
+                contracted.fx = evaluate(contracted, iter + 1);
                 if (contracted.fx < worst.fx)
                     updateSimplex(contracted);
                 else
@@ -74,18 +87,19 @@ export function nelderMead(f, x0, opts) {
             }
             else {
                 weightedSum(contracted, 1 - psi * rho, centroid, psi * rho, worst);
-                contracted.fx = f(contracted);
+                contracted.fx = evaluate(contracted, iter + 1);
                 if (contracted.fx < reflected.fx)
                     updateSimplex(contracted);
                 else
                     shouldReduce = true;
             }
             if (shouldReduce) {
-                if (sigma >= 1)
-                    break;
+                if (sigma >= 1) {
+                    throw new ConvergenceError('nelderMead', iter + 1);
+                }
                 for (let i = 1; i < simplex.length; i++) {
                     weightedSum(simplex[i], 1 - sigma, simplex[0], sigma, simplex[i]);
-                    simplex[i].fx = f(simplex[i]);
+                    simplex[i].fx = evaluate(simplex[i], iter + 1);
                 }
             }
         }
@@ -93,6 +107,9 @@ export function nelderMead(f, x0, opts) {
             updateSimplex(reflected);
         }
     }
+    if (!converged) {
+        throw new ConvergenceError('nelderMead', maxIter);
+    }
     simplex.sort(sortOrder);
     return { fx: simplex[0].fx, x: simplex[0].slice(0, N) };
 }

package/dist/solvers/nelder-mead.js.map

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package/dist/solvers/newton-raphson.d.ts

@@ -1,7 +1,3 @@
-/**
- * Newton-Raphson root-finding solver.
- * Finds x such that f(x) = 0, with optional analytical derivative.
- */
 export interface NewtonRaphsonOptions {
     /** Convergence tolerance (default 1e-7) */
     tolerance?: number;
@@ -20,6 +16,7 @@ export interface NewtonRaphsonOptions {
  * @param fp - Optional analytical derivative f'(x)
  * @param options - Solver options
  * @returns x such that f(x) ≈ 0
+ * @throws {ConvergenceError} if the iteration diverges or does not converge
  */
 export declare function newtonRaphson(f: (x: number) => number, x0: number, fp?: ((x: number) => number) | null, options?: NewtonRaphsonOptions): number;
 //# sourceMappingURL=newton-raphson.d.ts.map

package/dist/solvers/newton-raphson.d.ts.map

@@ -1 +1 @@
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+{"version":3,"file":"newton-raphson.d.ts","sourceRoot":"","sources":["../../src/solvers/newton-raphson.ts"],"names":[],"mappings":"AAMA,MAAM,WAAW,oBAAoB;IACnC,2CAA2C;IAC3C,SAAS,CAAC,EAAE,MAAM,CAAC;IACnB,sCAAsC;IACtC,aAAa,CAAC,EAAE,MAAM,CAAC;IACvB,wDAAwD;IACxD,CAAC,CAAC,EAAE,MAAM,CAAC;IACX,yCAAyC;IACzC,OAAO,CAAC,EAAE,MAAM,CAAC;CAClB;AAED;;;;;;;;;GASG;AACH,wBAAgB,aAAa,CAC3B,CAAC,EAAE,CAAC,CAAC,EAAE,MAAM,KAAK,MAAM,EACxB,EAAE,EAAE,MAAM,EACV,EAAE,CAAC,EAAE,CAAC,CAAC,CAAC,EAAE,MAAM,KAAK,MAAM,CAAC,GAAG,IAAI,EACnC,OAAO,CAAC,EAAE,oBAAoB,GAC7B,MAAM,CAyCR"}

package/dist/solvers/newton-raphson.js

@@ -2,6 +2,7 @@
  * Newton-Raphson root-finding solver.
  * Finds x such that f(x) = 0, with optional analytical derivative.
  */
+import { ConvergenceError } from '../types.js';
 /**
  * Solve f(x) = 0 using Newton-Raphson method.
  *
@@ -10,6 +11,7 @@
  * @param fp - Optional analytical derivative f'(x)
  * @param options - Solver options
  * @returns x such that f(x) ≈ 0
+ * @throws {ConvergenceError} if the iteration diverges or does not converge
  */
 export function newtonRaphson(f, x0, fp, options) {
     const tol = options?.tolerance ?? 1e-7;
@@ -20,6 +22,11 @@ export function newtonRaphson(f, x0, fp, options) {
     let x = x0;
     for (let iter = 0; iter < maxIter; iter++) {
         const y = f(x);
+        if (!Number.isFinite(y)) {
+            throw new ConvergenceError('newtonRaphson', iter + 1);
+        }
+        if (y === 0)
+            return x;
         let yp;
         if (fp) {
             yp = fp(x);
@@ -32,13 +39,17 @@ export function newtonRaphson(f, x0, fp, options) {
             const ym2h = f(x - 2 * h);
             yp = ((ym2h - yp2h) + 8 * (yph - ymh)) * hr / 12;
         }
-        if (Math.abs(yp) <= eps * Math.abs(y))
-            return x;
+        if (!Number.isFinite(yp) || Math.abs(yp) <= eps * Math.max(1, Math.abs(y))) {
+            throw new ConvergenceError('newtonRaphson', iter + 1);
+        }
         const x1 = x - y / yp;
-        if (Math.abs(x1 - x) <= tol * Math.abs(x1))
+        if (!Number.isFinite(x1)) {
+            throw new ConvergenceError('newtonRaphson', iter + 1);
+        }
+        if (Math.abs(x1 - x) <= tol * Math.max(1, Math.abs(x1)))
             return x1;
         x = x1;
     }
-    return x;
+    throw new ConvergenceError('newtonRaphson', maxIter);
 }
 //# sourceMappingURL=newton-raphson.js.map

package/dist/solvers/newton-raphson.js.map

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package/dist/transport/properties.d.ts

@@ -18,6 +18,7 @@ export declare function viscosity(T: number, rho: number): number;
  *
  * When optional thermodynamic state parameters are provided, the full IAPWS 2011
  * critical enhancement (λ₂) is computed. Otherwise λ₂ = 0 (backward compatible).
+ * λ₂ intentionally uses `R_IAPWS_2011_THERMAL`, not the IF97 thermodynamic `R`.
  *
  * @param T   Temperature [K]
  * @param rho Density [kg/m³]

package/dist/transport/properties.d.ts.map

@@ -1 +1 @@
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package/dist/transport/properties.js

@@ -7,7 +7,19 @@
  * - Dielectric Constant (IAPWS 1997)
  * - Ionization Constant (IAPWS 2024)
  */
-import { Tc, Pc, RHOc } from '../constants.js';
+import { assertFiniteNumber } from '../core/input-validation.js';
+import { Tc, Pc, RHOc, R_IAPWS_2011_THERMAL } from '../constants.js';
+import { IF97Error } from '../types.js';
+function assertPositiveNumber(parameter, value) {
+    if (value <= 0) {
+        throw new IF97Error(`${parameter} must be greater than 0`);
+    }
+}
+function assertNonNegativeNumber(parameter, value) {
+    if (value < 0) {
+        throw new IF97Error(`${parameter} must be greater than or equal to 0`);
+    }
+}
 // ─── Viscosity (IAPWS 2008) ─────────────────────────────────────────────────
 const MU0_H = [1.67752, 2.20462, 0.6366564, -0.241605];
 const MU1_H = [
@@ -25,6 +37,10 @@ const MU1_H = [
  * @param rho Density [kg/m³]
  */
 export function viscosity(T, rho) {
+    assertFiniteNumber('Temperature', T);
+    assertFiniteNumber('Density', rho);
+    assertPositiveNumber('Temperature', T);
+    assertNonNegativeNumber('Density', rho);
     const That = T / Tc;
     const rhat = rho / RHOc;
     // μ₀ — dilute gas contribution
@@ -67,13 +83,12 @@ const DRHO_REF_COEFFS = [
     [1.863354037, [1.55225959906681, 0.464621290821181, 8.93237374861479, -11.0321960061126, 6.16780999933360, -0.965458722086812]],
     [Infinity, [1.11999926419994, 0.595748562571649, 9.88952565078920, -10.3255051147040, 4.66861294457414, -0.503243546373828]],
 ];
-/** Specific gas constant for water [kJ/(kg·K)] */
-const R_WATER = 0.46151805;
 /**
  * Thermal conductivity of water/steam [W/(m·K)]
  *
  * When optional thermodynamic state parameters are provided, the full IAPWS 2011
  * critical enhancement (λ₂) is computed. Otherwise λ₂ = 0 (backward compatible).
+ * λ₂ intentionally uses `R_IAPWS_2011_THERMAL`, not the IF97 thermodynamic `R`.
  *
  * @param T   Temperature [K]
  * @param rho Density [kg/m³]
@@ -83,6 +98,22 @@ const R_WATER = 0.46151805;
  * @param mu  Dynamic viscosity [Pa·s] (optional)
  */
 export function thermalConductivity(T, rho, cp, cv, drhodP_T, mu) {
+    assertFiniteNumber('Temperature', T);
+    assertFiniteNumber('Density', rho);
+    assertPositiveNumber('Temperature', T);
+    assertNonNegativeNumber('Density', rho);
+    if (cp !== undefined)
+        assertFiniteNumber('Isobaric heat capacity', cp);
+    if (cv !== undefined) {
+        assertFiniteNumber('Isochoric heat capacity', cv);
+        assertPositiveNumber('Isochoric heat capacity', cv);
+    }
+    if (drhodP_T !== undefined)
+        assertFiniteNumber('Isothermal density derivative', drhodP_T);
+    if (mu !== undefined) {
+        assertFiniteNumber('Dynamic viscosity', mu);
+        assertPositiveNumber('Dynamic viscosity', mu);
+    }
     const That = T / Tc;
     const rhat = rho / RHOc;
     // λ₀
@@ -143,7 +174,7 @@ function computeK2(That, rhat, cp, cv, drhodP_T, mu) {
     // Viscosity in μPa·s (mu is in Pa·s)
     const mu_uPas = mu * 1e6;
     // λ₂ in mW/(m·K)
-    return 177.8514 * rhat * (cp / R_WATER) * That / mu_uPas * Z;
+    return 177.8514 * rhat * (cp / R_IAPWS_2011_THERMAL) * That / mu_uPas * Z;
 }
 // ─── Surface Tension (IAPWS 2014) ───────────────────────────────────────────
 /**
@@ -152,6 +183,7 @@ function computeK2(That, rhat, cp, cv, drhodP_T, mu) {
  * @param T Temperature [K], valid for 273.15 ≤ T ≤ 647.096
  */
 export function surfaceTension(T) {
+    assertFiniteNumber('Temperature', T);
     if (T < 273.15 || T > Tc) {
         return null;
     }
@@ -170,6 +202,10 @@ const DC_Jh = [0.25, 1, 2.5, 1.5, 1.5, 2.5, 2, 2, 5, 0.5, 10];
  * @param rho Density [kg/m³]
  */
 export function dielectricConstant(T, rho) {
+    assertFiniteNumber('Temperature', T);
+    assertFiniteNumber('Density', rho);
+    assertPositiveNumber('Temperature', T);
+    assertNonNegativeNumber('Density', rho);
     const MW = 0.018015268;
     const rhoM = rho / MW;
     const rhoRc = rhoM / (RHOc / MW);
@@ -195,6 +231,10 @@ function log10(x) { return Math.log(x) / Math.LN10; }
  * @param rho Density [kg/m³]
  */
 export function ionizationConstant(T, rho) {
+    assertFiniteNumber('Temperature', T);
+    assertFiniteNumber('Density', rho);
+    assertPositiveNumber('Temperature', T);
+    assertNonNegativeNumber('Density', rho);
     if (T < 273.15 || T > 1273.15) {
         return null;
     }

package/dist/transport/properties.js.map

@@ -1 +1 @@
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package/dist/types.d.ts

@@ -12,7 +12,7 @@ export declare enum Region {
     Region2 = 2,
     /** Supercritical fluid */
     Region3 = 3,
-    /** Two-phase (wet steam / saturation line) */
+    /** Two-phase (wet steam / saturation line, excluding the exact critical point) */
     Region4 = 4,
     /** High-temperature steam (T > 1073.15 K) */
     Region5 = 5
@@ -44,7 +44,7 @@ export interface SteamState {
     cv: number | null;
     /** Speed of sound [m/s] */
     speedOfSound: number | null;
-    /** Vapour quality (0–1), only defined in Region 4 */
+    /** Vapour quality (0–1), only defined on accepted Region 4 saturation states */
     quality: number | null;
     /** Dynamic viscosity [Pa·s], null for two-phase mixtures */
     viscosity: number | null;

package/dist/types.d.ts.map

@@ -1 +1 @@
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package/dist/types.js

@@ -14,7 +14,7 @@ export var Region;
     Region[Region["Region2"] = 2] = "Region2";
     /** Supercritical fluid */
     Region[Region["Region3"] = 3] = "Region3";
-    /** Two-phase (wet steam / saturation line) */
+    /** Two-phase (wet steam / saturation line, excluding the exact critical point) */
     Region[Region["Region4"] = 4] = "Region4";
     /** High-temperature steam (T > 1073.15 K) */
     Region[Region["Region5"] = 5] = "Region5";

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package/package.json

@@ -1,6 +1,6 @@
 {
   "name": "iapws-if97",
-  "version": "2.1.0",
+  "version": "2.1.2",
   "description": "TypeScript implementation of IAPWS-IF97 for water and steam properties, including forward/backward solvers, saturation states, and transport properties.",
   "author": "jltonghui",
   "repository": {