mozithermocalcdb-nasa 0.1.0

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package/README.md

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+# MoziThermoCalcDB-NASA
+
+[![npm version](https://badge.fury.io/js/mozithermocalcdb-nasa.svg)](https://www.npmjs.com/package/mozithermocalcdb-nasa)
+[![npm downloads](https://img.shields.io/npm/dm/mozithermocalcdb-nasa?color=brightgreen)](https://www.npmjs.com/package/mozithermocalcdb-nasa)
+[![License: Apache-2.0](https://img.shields.io/badge/License-Apache%202.0-blue.svg)](https://opensource.org/licenses/Apache-2.0)
+
+Performance-oriented notes for working with the NASA polynomial toolchain in `src/`.
+
+## 📥 Data ingestion
+
+- Use the standalone `DataLoader`/`loadModelSource` script in `scripts/` to parse CSVs once into an in-memory `ModelSource`; invalid or incomplete rows are skipped early via `transformRow` validation.
+- Each row is indexed under multiple ids (`Name-State`, `Formula-State`, `Name-Formula`) so lookups avoid string recomputation in hot paths.
+- CSV parsing is synchronous and per-file; feed an array of `{ path, range }` objects to batch all ranges in a single pass.
+
+## 🔎 Lookup pipeline
+
+- `Source` resolves a component's equation set by id and validates required coefficients before returning data.
+- Range selection prefers the requested NASA window but falls back to adjacent ranges (`buildRangePreference`) to keep calculations moving when partial data exists.
+- `validateRangeData` filters out records with missing or non-finite coefficients to prevent downstream math errors.
+
+## ♻️ Coefficient access and reuse
+
+- `HSG` lazily extracts and caches NASA7/NASA9 coefficients on construction, avoiding repeated `Source` lookups per call.
+- Required coefficients are asserted once (`requireCoeffs`); failures return `null` instead of throwing inside the compute path to keep execution cheap.
+- Molecular weight is cached (`props`) so mass-basis conversions reuse the same value instead of re-reading coefficient blobs.
+
+## 🚀 Batch computation path
+
+- `HSGs` builds and caches per-component `HSG` instances up front and reuses them for all property calculations.
+- A single NASA range decision (`selectNasaType`) is shared across the batch in `calc_components_hsg`, reducing branching inside per-component loops.
+- Reaction helpers (`RXNAdapter`) consume these batch results directly, so reaction properties reuse the already-computed component thermodynamics.
+
+## 🧮 Thermo kernels
+
+- Polynomial evaluators in `src/thermo` are pure functions: they convert to Kelvin once, operate on numbers, and return `CustomProp` structs with units intact.
+- Mass-basis conversions (`toMassBasis`) are applied only when explicitly requested via `basis: 'mass'`; default is molar to avoid extra work.
+
+## ⚙️ Usage tips for better throughput
+
+- Load all CSVs once into a `modelSource`, then reuse a single `Source`/`HSG` or `HSGs` instance for repeated queries.
+- Prefer the batch API when possible:
+  - Component: `H_T`, `S_T`, `G_T`, `Cp_T` for single values.
+  - Reaction: `dH_rxn_STD`, `dS_rxn_STD`, `dG_rxn_STD`, `Keq`, `Keq_vh_shortcut` for multi-component calculations in one pass.
+- Stick to `'nasa9'` unless you need NASA7 data; NASA9 has fuller validation (b1/b2) and better range coverage in the fallback order.
+
+## 🧪 Examples
+
+- Run `examples/appUsage.ts` end-to-end with `npx ts-node --esm --experimental-specifier-resolution=node examples/appUsage.ts` to load the bundled NASA9 CSVs and print species/reaction properties.
+- If you adjust CSV paths or ranges, tweak the `loadExampleModelSource` call inside `examples/appUsage.ts` to match your files.
+
+## 📘 Minimal snippet
+
+```ts
+import { loadModelSource } from './scripts/DataLoader';
+import { H_T, dG_rxn_STD } from './src/app';
+
+const modelSource = await loadModelSource([
+  { path: 'data/nasa9_range1.csv', range: 'nasa9_200_1000_K' },
+  { path: 'data/nasa9_range2.csv', range: 'nasa9_1000_6000_K' }
+]);
+
+const water = { name: 'Water', formula: 'H2O', state: 'g' } as const;
+const H = H_T({ component: water, temperature: { value: 900, unit: 'K' }, model_source: modelSource });
+
+const reaction = {
+  name: 'water-formation-gas',
+  reaction: '2 H2(g) + O2(g) => 2 H2O(g)',
+  components: [
+    { name: 'Hydrogen', formula: 'H2', state: 'g' },
+    { name: 'Oxygen', formula: 'O2', state: 'g' },
+    water
+  ]
+} as const;
+
+const dG = dG_rxn_STD({ reaction, temperature: { value: 900, unit: 'K' }, model_source: modelSource });
+```

package/dist/app.d.ts

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+import { NASAType, ComponentKey, BasisType } from './types/constants';
+import { Component, CustomProp, Temperature } from './types/models';
+import { ModelSource, Reaction } from './types/external';
+/**
+ * SECTION: Calculate enthalpy at given temperature for a component
+ * @param opts - Options object
+ * @param opts.component - The component to calculate enthalpy for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @param opts.basis - Calculation basis, 'molar' or 'mass' (default: 'molar')
+ * @returns CustomProp | null - The calculated absolute enthalpy value or null if calculation fails
+ */
+export declare function H_T(opts: {
+    component: Component;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+    basis?: BasisType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate absolute entropy at given temperature for a component
+ * @param opts - Options object
+ * @param opts.component - The component to calculate entropy for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @param opts.basis - Calculation basis, 'molar' or 'mass' (default: 'molar')
+ * @returns CustomProp | null - The calculated absolute entropy value or null if calculation fails
+ */
+export declare function S_T(opts: {
+    component: Component;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+    basis?: BasisType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate Gibbs free energy at given temperature for a component
+ * @param opts - Options object
+ * @param opts.component - The component to calculate Gibbs free energy for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @param opts.basis - Calculation basis, 'molar' or 'mass' (default: 'molar')
+ * @returns CustomProp | null - The calculated Gibbs free energy value or null if calculation fails
+ */
+export declare function G_T(opts: {
+    component: Component;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+    basis?: BasisType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate heat capacity at constant pressure at given temperature for a component
+ * @param opts - Options object
+ * @param opts.component - The component to calculate heat capacity for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @param opts.basis - Calculation basis, 'molar' or 'mass' (default: 'molar')
+ * @returns CustomProp | null - The calculated heat capacity value or null if calculation fails
+ */
+export declare function Cp_T(opts: {
+    component: Component;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+    basis?: BasisType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate standard Gibbs free energy of reaction at given temperature
+ * @param opts - Options object
+ * @param opts.reaction - The reaction to calculate for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @returns CustomProp | null - The calculated standard Gibbs free energy of reaction or null if calculation fails
+ */
+export declare function dG_rxn_STD(opts: {
+    reaction: Reaction;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate standard entropy of reaction at given temperature
+ * @param opts - Options object
+ * @param opts.reaction - The reaction to calculate for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @returns CustomProp | null - The calculated standard entropy of reaction or null if calculation fails
+ */
+export declare function dS_rxn_STD(opts: {
+    reaction: Reaction;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate standard enthalpy of reaction at given temperature
+ * @param opts - Options object
+ * @param opts.reaction - The reaction to calculate for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @returns CustomProp | null - The calculated standard enthalpy of reaction or null if calculation fails
+ */
+export declare function dH_rxn_STD(opts: {
+    reaction: Reaction;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate equilibrium constant at given temperature
+ * @param opts - Options object
+ * @param opts.reaction - The reaction to calculate for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @returns CustomProp | null - The calculated equilibrium constant or null if calculation fails
+ */
+export declare function Keq(opts: {
+    reaction: Reaction;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+}): CustomProp | null;
+/**
+ * SECTION: Calculate equilibrium constant at given temperature using Van't Hoff shortcut method
+ * @param opts - Options object
+ * @param opts.reaction - The reaction to calculate for
+ * @param opts.temperature - The temperature at which to calculate
+ * @param opts.model_source - The NASA model source data
+ * @param opts.component_key - Component identifier key (default: 'Name-Formula')
+ * @param opts.nasa_type - NASA data type to use, 'nasa7' or 'nasa9' (default: 'nasa9')
+ * @returns CustomProp | null - The calculated equilibrium constant using Van't Hoff approximation or null if calculation fails
+ */
+export declare function Keq_vh_shortcut(opts: {
+    reaction: Reaction;
+    temperature: Temperature;
+    model_source: ModelSource;
+    component_key?: ComponentKey;
+    nasa_type?: NASAType;
+}): CustomProp | null;
+//# sourceMappingURL=app.d.ts.map

package/dist/app.d.ts.map

@@ -0,0 +1 @@
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package/dist/core/DataExtractor.d.ts

@@ -0,0 +1,16 @@
+import { ComponentKey } from '@/types/constants';
+import { ComponentEquationSource, Source } from '@/types/external';
+import { Component } from '@/types/models';
+/**
+ * Minimal data extractor that defers to an injected Source implementation.
+ */
+export declare class DataExtractor {
+    protected readonly source: Source;
+    constructor(source: Source);
+    protected _get_equation_source(opts: {
+        component: Component;
+        component_key: ComponentKey;
+        prop_name: string;
+    }): ComponentEquationSource | null;
+}
+//# sourceMappingURL=DataExtractor.d.ts.map

package/dist/core/DataExtractor.d.ts.map

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package/dist/core/HSG.d.ts

@@ -0,0 +1,37 @@
+import { DataExtractor } from './DataExtractor';
+import { BasisType, ComponentKey, NASARangeType, NASAType } from '@/types/constants';
+import { Source, TemperatureRangeData } from '@/types/external';
+import { Component, CustomProp, Temperature } from '@/types/models';
+export declare class HSG extends DataExtractor {
+    componentId: string;
+    basis: BasisType;
+    component: Component;
+    component_key: ComponentKey;
+    nasa9_200_1000_coefficients?: TemperatureRangeData | null;
+    nasa9_1000_6000_coefficients?: TemperatureRangeData | null;
+    nasa9_6000_20000_coefficients?: TemperatureRangeData | null;
+    nasa7_200_1000_coefficients?: TemperatureRangeData | null;
+    nasa7_1000_6000_coefficients?: TemperatureRangeData | null;
+    nasa7_6000_20000_coefficients?: TemperatureRangeData | null;
+    private _props?;
+    constructor(opts: {
+        source: Source;
+        component: Component;
+        component_key: ComponentKey;
+        nasa_type: NASAType;
+        basis?: BasisType;
+    });
+    get props(): Record<string, number> | null | undefined;
+    set props(value: Record<string, number> | null | undefined);
+    private _extract_nasa_coefficients;
+    private _set_props;
+    private _set_nasa_coefficients;
+    calc_absolute_enthalpy(temperature: Temperature, nasa_type: NASARangeType): CustomProp | null;
+    calc_absolute_entropy(temperature: Temperature, nasa_type: NASARangeType): CustomProp | null;
+    calc_gibbs_free_energy(temperature: Temperature, nasa_type: NASARangeType): CustomProp | null;
+    calc_heat_capacity(temperature: Temperature, nasa_type: NASARangeType): CustomProp | null;
+    calc_absolute_enthalpy_range(temperatures: Temperature[], nasa_type: NASARangeType): CustomProp[] | null;
+    calc_absolute_entropy_range(temperatures: Temperature[], nasa_type: NASARangeType): CustomProp[] | null;
+    calc_gibbs_free_energy_range(temperatures: Temperature[], nasa_type: NASARangeType): CustomProp[] | null;
+}
+//# sourceMappingURL=HSG.d.ts.map

package/dist/core/HSG.d.ts.map

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package/dist/core/HSGs.d.ts

@@ -0,0 +1,23 @@
+import { HSG } from './HSG';
+import { NASAType, ComponentKey } from '@/types/constants';
+import { Component, CustomProp, Temperature } from '@/types/models';
+import { Source } from '@/types/external';
+type PropName = 'enthalpy' | 'entropy' | 'gibbs' | 'heat_capacity';
+export declare class HSGs {
+    private readonly source;
+    private readonly components;
+    private readonly component_key;
+    private readonly nasa_type;
+    private readonly component_ids;
+    private readonly reaction_component_ids;
+    private readonly nasa_temperature_break_min;
+    private readonly nasa_temperature_break_max;
+    components_hsg: Record<string, HSG>;
+    constructor(source: Source, components: Component[], component_key: ComponentKey, nasa_type: NASAType);
+    build_components_hsg(): Record<string, HSG>;
+    calc_components_hsg(temperature: Temperature, prop_name: PropName, opts?: {
+        reaction_ids?: boolean;
+    }): Record<string, CustomProp> | null;
+}
+export {};
+//# sourceMappingURL=HSGs.d.ts.map

package/dist/core/HSGs.d.ts.map

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package/dist/core/Source.d.ts

@@ -0,0 +1,17 @@
+import { ComponentKey, NASARangeType } from '@/types/constants';
+import { Component } from '@/types/models';
+import { ComponentEquationSource, ModelSource, Source as SourceType } from '@/types/external';
+export declare class Source implements SourceType {
+    readonly model_source: ModelSource;
+    readonly component_key: ComponentKey;
+    constructor(model_source: ModelSource, component_key: ComponentKey);
+    getDataSource(args: {
+        component: Component;
+        componentKey: ComponentKey | string;
+        propName: NASARangeType;
+    }): ComponentEquationSource | null;
+    private pickRange;
+    private buildRangePreference;
+    private validateRangeData;
+}
+//# sourceMappingURL=Source.d.ts.map

package/dist/core/Source.d.ts.map

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